Molecules, Vol. 27, Pages 695: Natural Products from Physalis alkekengi L. var. franchetii (Mast.) Makino: A Review on Their Structural Analysis, Quality Control, Pharmacology, and Pharmacokinetics
xue Kuang The calyxes and fruits of Physalis alkekengi L. var. franchetii (Mast.) Makino (P. alkekengi), a medicinal and edible plant, are frequently used as heat-clearing and detoxifying agents in thousands of Chinese medicine prescriptions. For thousands of years in China, they have been widely used in clinical practice to treat throat disease, hepatitis, and bacillary dysentery. This systematic review summarizes their structural analysis, quality control, pharmacology, and pharmacokinetics. Furthermore, the possible development trends and perspectives for future research studies on this medicinal plant are discussed...
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Jing Yang Yanping Sun Feng Cao Bingyou Yang Haixue Kuang Tags: Review Source Type: research

Molecules, Vol. 27, Pages 696: Comparative Assessment of Phytochemical Compounds and Antioxidant Properties of Kernel Oil from Eight Sour Cherry (Prunus cerasus L.) Cultivars
ewicz New plant oils as a potential natural source of nutraceutical compounds are still being sought. The main components of eight cultivars (‘Koral’, ‘Lucyna’, ‘Montmorency’, ‘Naumburger’, ‘Wanda’, ‘Wigor’, ‘Wołyńska’, and ‘Wróble’) of sour cherry (Prunus cerasus L.) grown in Poland, including crude fat, protein, and oil content, were evaluated. The extracte...
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Ma łgorzata Stryjecka Monika Michalak Jacek Cymerman Anna Kie łtyka-Dadasiewicz Tags: Article Source Type: research

Molecules, Vol. 27, Pages 697: Mineralized Polyvinyl Alcohol/Sodium Alginate Hydrogels Incorporating Cellulose Nanofibrils for Bone and Wound Healing
Guarino Bio sustainable hydrogels including tunable morphological and/or chemical cues currently offer a valid strategy of designing innovative systems to enhance healing/regeneration processes of damaged tissue areas. In this work, TEMPO-oxidized cellulose nanofibrils (T-CNFs) were embedded in alginate (Alg) and polyvinyl alcohol (PVA) solution to form a stable mineralized hydrogel. A calcium chloride reaction was optimized to trigger a crosslinking reaction of polymer chains and mutually promote in situ mineralization of calcium phosphates. FTIR, XRD, SEM/EDAX, and TEM were assessed to investigate the morphological, ...
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Ragab E. Abouzeid Ahmed Salama Esmail M. El-Fakharany Vincenzo Guarino Tags: Article Source Type: research

Molecules, Vol. 27, Pages 698: Antioxidant, Antimicrobial Activities and Characterization of Polyphenol-Enriched Extract of Egyptian Celery (Apium graveolens L., Apiaceae) Aerial Parts via UPLC/ESI/TOF-MS
This study focused on preparing a polyphenol enriched water extract of Egyptian celery “Apium graveolens L., Apiaceae” aerial parts (TAE) in an endeavor to accentuate its antioxidant capacity as well as its antimicrobial activity. (TAE) of celery was partitioned against different organic solvents to yield dichloromethane (DCM), ethyl acetate (EAC), and butanol (BUOH) fractions. (TAE) and the organic fractions thereof besides the remaining mother liquor (ML) were all screened for their antioxidant capacity using various protocols viz. monitoring the reducing amplitudes for ferric ions (FRAP), and...
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Ayat M. Emad Dalia M. Rasheed Reham F. El-Kased Dina M. El-Kersh Tags: Article Source Type: research

Molecules, Vol. 27, Pages 700: Modeling Postmortem Ethanol Production/Insights into the Origin of Higher Alcohols
a The forensic toxicologist is challenged to provide scientific evidence to distinguish the source of ethanol (antemortem ingestion or microbial production) determined in the postmortem blood and to properly interpret the relevant blood alcohol concentration (BAC) results, in regard to ethanol levels at death and subsequent behavioral impairment of the person at the time of death. Higher alcohols (1-propanol, 1-butanol, isobutanol, 2-methyl-1-butanol (isoamyl-alcohol), and 3-methyl-2-butanol (amyl-alcohol)) are among the volatile compounds that are often detected in postmortem specimens and have been correlated with pu...
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Vassiliki A. Boumba Tags: Review Source Type: research

Molecules, Vol. 27, Pages 703: Design and Activity of Novel Oxadiazole Based Compounds That Target Poly(ADP-Ribose)Polymerase
Basappa Basappa Novel PARP inhibitors with selective mode-of-action have been approved for clinical use. Herein, oxadiazole based ligands that are predicted to target PARP-1 have been synthesized and screened for the loss of cell viability in mammary carcinoma cells, wherein seven compounds were observed to possess significant IC50 values in the range of 1.4 to 25 µM. Furthermore, compound 5u, inhibited the viability of MCF-7 cells with an IC50 value of 1.4µM, when compared to Olaparib (IC50 = 3.2 µM). Compound 5s also decreased cell viability in MCF-7 and MDA-MB-231 cells with...
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Divakar Vishwanath Swamy S. Girimanchanaika Dukanya Dukanya Shobith Rangappa Ji-Rui Yang Vijay Pandey Peter E. Lobie Basappa Basappa Tags: Article Source Type: research

Molecules, Vol. 27, Pages 699: Hydrophobic Chitosan Nanoparticles Loaded with Carvacrol against Pseudomonas aeruginosa Biofilms
This study aimed to produce hydrophobic nanoparticles by grafting 11-carbon and three-carbon alkyl chains to a chitosan polymer as a platform to carry and deliver carvacrol for improving its antibacterial and antibiofilm properties. Carvacrol–chitosan nanoparticles showed ζ potential values of 10.5–14.4 mV, a size of 140.3–166.6 nm, and an encapsulation efficiency of 25.1–68.8%. Hydrophobic nanoparticles reduced 46–53% of the biomass and viable cells (7–25%) within P. aeruginosa biofilms. Diffusion of nanoparticles through the ...
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Ariadna Thalia Bernal-Mercado Josu é Juarez Miguel Angel Valdez Jesus Fernando Ayala-Zavala Carmen Lizette Del-Toro-S ánchez David Encinas-Basurto Tags: Article Source Type: research

Molecules, Vol. 27, Pages 701: Effect of Cactus (Opuntia ficus-indica) and Acacia (Acacia seyal) Gums on the Pasting, Thermal, Textural, and Rheological Properties of Corn, Sweet Potato, and Turkish Bean Starches
This study was planned to explore the locally available natural sources of gum hydrocolloids as a natural modifier of different starch properties. Corn (CS), sweet potato (SPS), and Turkish bean (TBS) starches were mixed with locally extracted native or acetylated cactus (CG) and acacia (AG) gums at 2 and 5% replacement levels. The binary mixtures (starch–gums) were prepared in water, freeze dried, ground to powder, and stored airtight. A rapid viscoanalyzer (RVA), differential scanning calorimeter (DSC), texture analyzer, and dynamic rheometer were used to explore their pasting, thermal, textural, and rheolo...
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Shahzad Hussain Abdellatif A. Mohamed Mohamed S. Alamri Mohamed A. Ibraheem Akram A. Abdo Qasem Tawfiq Alsulami Ibrahim A. Ababtain Tags: Article Source Type: research

Molecules, Vol. 27, Pages 702: Identification of Novel Cannabinoid CB2 Receptor Agonists from Botanical Compounds and Preliminary Evaluation of Their Anti-Osteoporotic Effects
n Zhang Lu-Ping Qin As cannabinoid CB2 receptors (CB2R) possess various pharmacological effects—including anti-epilepsy, analgesia, anti-inflammation, anti-fibrosis, and regulation of bone metabolism—without the psychoactive side effects induced by cannabinoid CB1R activation, they have become the focus of research and development of new target drugs in recent years. The present study was intended to (1) establish a double luciferase screening system for a CB2R modulator; (2) validate the agonistic activities of the screened compounds on CB2R by determining cAMP accumulation using HEK293 c...
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Si-Jing Hu Gang Cheng Hao Zhou Qi Zhang Quan-Long Zhang Yang Wang Yi Shen Chen-Xia Lian Xue-Qin Ma Qiao-Yan Zhang Lu-Ping Qin Tags: Article Source Type: research

Molecules, Vol. 27, Pages 709: Deep Eutectic Solvents in Solar Energy Technologies
o Abbotto Deep Eutectic Solvents (DESs) have been widely used in many fields to exploit their ecofriendly characteristics, from green synthetic procedures to environmentally benign industrial methods. In contrast, their application in emerging solar technologies, where the abundant and clean solar energy is used to properly respond to most important societal needs, is still relatively scarce. This represents a strong limitation since many solar devices make use of polluting or toxic components, thus seriously hampering their eco-friendly nature. Herein, we review the literature, mainly published in the last few years, ...
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Chiara Liliana Boldrini Andrea Francesca Quivelli Norberto Manfredi Vito Capriati Alessandro Abbotto Tags: Review Source Type: research

Molecules, Vol. 27, Pages 710: Effect of Wort Boiling on Volatiles Formation and Sensory Properties of Mead
gl Mead is an alcoholic beverage based on bee honey, which can be prepared in different variations such as modified honey-water compositions, the addition of spices, and the use of different yeast strains. Moreover, the technological process of mead production such as the step of wort preparation (with or without boiling of wort before fermentation) can be modified. All these factors might have a significant impact on the formation of aroma-active compounds, and therefore, sensory acceptance by consumers. High vacuum distillation, using the so-called solvent assisted flavor evaporation (SAFE) technique, or headspace-so...
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Ma łgorzata Starowicz Michael Granvogl Tags: Article Source Type: research

Molecules, Vol. 27, Pages 708: The Reductive Dehydroxylation Catalyzed by IspH, a Source of Inspiration for the Development of Novel Anti-Infectives
Seemann The non-mevalonate or also called MEP pathway is an essential route for the biosynthesis of isoprenoid precursors in most bacteria and in microorganisms belonging to the Apicomplexa phylum, such as the parasite responsible for malaria. The absence of this pathway in mammalians makes it an interesting target for the discovery of novel anti-infectives. As last enzyme of this pathway, IspH is an oxygen sensitive [4Fe-4S] metalloenzyme that catalyzes 2H+/2e- reductions and a water elimination by involving non-conventional bioinorganic and bioorganometallic intermediates. After a detailed description of the disco...
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Jobelius Bianchino Borel Chaignon Seemann Tags: Review Source Type: research

Molecules, Vol. 27, Pages 704: The System Profile of Renal Drug Transporters in Tubulointerstitial Fibrosis Model and Consequent Effect on Pharmacokinetics
i Menghua Liu With the widespread clinical use of drug combinations, the incidence of drug–drug interactions (DDI) has significantly increased, accompanied by a variety of adverse reactions. Drug transporters play an important role in the development of DDI by affecting the elimination process of drugs in vivo, especially in the pathological state. Tubulointerstitial fibrosis (TIF) is an inevitable pathway in the progression of chronic kidney disease (CKD) to end-stage renal disease. Here, the dynamic expression changes of eleven drug transporters in TIF kidney have been systematically investigated. Amo...
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Birui Shi Yan Zhang Baolin Huang Huiping Lin Qiong Zhou Yujue Wang Zheng Cai Menghua Liu Tags: Article Source Type: research

Molecules, Vol. 27, Pages 705: Melatonin: Regulation of Prion Protein Phase Separation in Cancer Multidrug Resistance
ter The unique ability to adapt and thrive in inhospitable, stressful tumor microenvironments (TME) also renders cancer cells resistant to traditional chemotherapeutic treatments and/or novel pharmaceuticals. Cancer cells exhibit extensive metabolic alterations involving hypoxia, accelerated glycolysis, oxidative stress, and increased extracellular ATP that may activate ancient, conserved prion adaptive response strategies that exacerbate multidrug resistance (MDR) by exploiting cellular stress to increase cancer metastatic potential and stemness, balance proliferation and differentiation, and amplify resistance to apo...
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Doris Loh Russel J. Reiter Tags: Review Source Type: research

Molecules, Vol. 27, Pages 706: Halogen Bonding in Haspin-Halogenated Tubercidin Complexes: Molecular Dynamics and Quantum Chemical Calculations
ong Haspin, an atypical serine/threonine protein kinase, is a potential target for cancer therapy. 5-iodotubercidin (5-iTU), an adenosine derivative, has been identified as a potent Haspin inhibitor in vitro. In this paper, quantum chemical calculations and molecular dynamics (MD) simulations were employed to identify and quantitatively confirm the presence of halogen bonding (XB), specifically halogen∙∙∙π (aromatic) interaction between halogenated tubercidin ligands with Haspin. Consistent with previous theoretical finding, the site specificity of the XB binding ove...
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Yujing Zhou Ming Wah Wong Tags: Article Source Type: research

Molecules, Vol. 27, Pages 707: Lowering the Intraocular Pressure in Rats and Rabbits by Cordyceps cicadae Extract and Its Active Compounds
hung Tung Cordyceps cicadae (CC), an entomogenous fungus that has been reported to have therapeutic glaucoma, is a major cause of blindness worldwide and is characterized by progressive retinal ganglion cell (RGC) death, mostly due to elevated intraocular pressure (IOP). Here, an ethanolic extract of C. cicadae mycelium (CCME), a traditional medicinal mushroom, was studied for its potential in lowering IOP in rat and rabbit models. Data showed that CCME could significantly (60.5%) reduce the IOP induced by microbead occlusion after 56 days of oral administration. The apoptosis of retinal ganglion cells (RGCs) in rats d...
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Li-Ya Lee Jui-Hsia Hsu Hsin-I Fu Chin-Chu Chen Kwong-Chung Tung Tags: Article Source Type: research

Molecules, Vol. 27, Pages 711: Rocket (Eruca vesicaria (L.) Cav.) vs. Copper: The Dose Makes the Poison?
ažević The effects of copper addition, from various adsorbents, on the accumulation ability and glucosinolate content of cultivated rocket were studied. Different adsorbents (zeolite NaX, egg shells, substrate, fly ash) were treated with copper(II) solution with an adsorption efficiency of 98.36, 96.67, 51.82 and 39.13%, respectively. The lowest copper content and the highest total glucosinolate content (44.37 μg/g DW and 4269.31 µg/g DW, respectively) were detected in the rocket grown in the substrate with the addition of a substrate spiked with copper(II) ions. Rocket grown in the fly ash-s...
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Mu žek Bur čul Omanovi ć Đulović Svilovi ć Bla žević Tags: Article Source Type: research

Molecules, Vol. 27, Pages 712: Naphthoquine: A Potent Broad-Spectrum Anti-Coronavirus Drug In Vitro
Xu Wang Li Wang COVID-19 has spread around the world and caused serious public health and social problems. Although several vaccines have been authorized for emergency use, new effective antiviral drugs are still needed. Some repurposed drugs including Chloroquine, Hydroxychloroquine and Remdesivir were immediately used to treat COVID-19 after the pandemic. However, the therapeutic effects of these drugs have not been fully demonstrated in clinical studies. In this paper, we found an antimalarial drug, Naphthoquine, showed good broad-spectrum anti-coronavirus activity. Naphthoquineinhibited HCoV-229E, HCoV-OC4...
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Song Deng Wang Bei Gu Zhao Wang Zhang Xu Wang Li Wang Tags: Article Source Type: research

Molecules, Vol. 27, Pages 713: The Bright Side of the Tiger: Autofluorescence Patterns in Aedes albopictus (Diptera, Culicidae) Male and Female Mosquitoes
ari Light-based events in insects deserve increasing attention for various reasons. Besides their roles in inter- and intra-specific visual communication, with biological, ecological and taxonomical implications, optical properties are also promising tools for the monitoring of insect pests and disease vectors. Among these is the Asian tiger mosquito, Aedes albopictus, a global arbovirus vector. Here we have focused on the autofluorescence characterization of Ae. albopictus adults using a combined imaging and spectrofluorometric approach. Imaging has evidenced that autofluorescence rises from specific body compartments...
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Anna C. Croce Francesca Scolari Tags: Article Source Type: research

Molecules, Vol. 27, Pages 714: Effects of Defoliation Treatments of Babica Grape Variety (Vitis vinifera L.) on Volatile Compounds Content in Wine
Drenjančević The aim of this study was to determine the effects of defoliation performed in the Babica red grape variety on the volatile compounds in produced wine. Three treatments were performed during 2017 and 2018: the removal of six leaves before flowering (FL) and at the end of veraison (VER), as well as control (C). Volatile compounds were analyzed using a gas chromatograph coupled to a mass spectrophotometric detector. Results were statistically evaluated by analysis of variance (ANOVA at the p = 0.05 level) and principal component analysis (PCA). Defoliation treatments were affected by the concentration of...
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Kujund žić Rastija Šubarić Juki ć Schwander Drenjan čević Tags: Article Source Type: research

Molecules, Vol. 27, Pages 715: HDAC Inhibitors: Innovative Strategies for Their Design and Applications
Ana Ramos Histone deacetylases (HDACs) are a large family of epigenetic metalloenzymes that are involved in gene transcription and regulation, cell proliferation, differentiation, migration, and death, as well as angiogenesis. Particularly, disorders of the HDACs expression are linked to the development of many types of cancer and neurodegenerative diseases, making them interesting molecular targets for the design of new efficient drugs and imaging agents that facilitate an early diagnosis of these diseases. Thus, their selective inhibition or degradation are the basis for new therapies. This is supported by the fact...
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Mateusz Da śko Beatriz de de Pascual-Teresa Irene Ort ín Ana Ramos Tags: Review Source Type: research

Molecules, Vol. 27, Pages 716: Expanded Graphite-Based Materials for Supercapacitors: A Review
ang Le Li Supercapacitors have gained e wide attention because of high power density, fast charging and discharging, as well as good cycle performance. Recently, expanded graphite (EG) has been widely investigated as an effective electrode material for supercapacitors owing to its excellent physical, chemical, electrical, and mechanical properties. Based on charge storage mechanism, supercapacitors have been divided into symmetric, asymmetric, and hybrid supercapacitors. Here, we review the study progress of EG-based materials to be electrode materials. Furthermore, we discuss the application prospects and challenges...
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Dan Zhang Chao Tan Weizhuo Zhang Weijie Pan Qi Wang Le Li Tags: Review Source Type: research

Molecules, Vol. 27, Pages 683: DrugDevCovid19: An Atlas of Anti-COVID-19 Compounds Derived by Computer-Aided Drug Design
Yang Cao Since the outbreak of SARS-CoV-2, numerous compounds against COVID-19 have been derived by computer-aided drug design (CADD) studies. They are valuable resources for the development of COVID-19 therapeutics. In this work, we reviewed these studies and analyzed 779 compounds against 16 target proteins from 181 CADD publications. We performed unified docking simulations and neck-to-neck comparison with the solved co-crystal structures. We computed their chemical features and classified these compounds, aiming to provide insights for subsequent drug design. Through detailed analyses, we recommended a batch of ...
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Yang Liu Jianhong Gan Rongqi Wang Xiaocong Yang Zhixiong Xiao Yang Cao Tags: Article Source Type: research

Molecules, Vol. 27, Pages 685: The Acid-Base/Deprotonation Equilibrium Can Be Studied with a MicroScale Thermophoresis (MST)
z MicroScale thermophoresis (MST) is a rapidly developing bioanalytical technique used routinely for the examination of ligand-target affinity. It has never been used so far for the analysis of acid-base dissociation and the determination of pKa constant. This work is the-proof-of-concept of this new idea. It demonstrates that the pKa values obtained from the thermophoretic data are consistent with the reference methods. As a result, the analytical potential and utility of the MST technology can become even greater, especially if the new detection system of thermophoretic movement will be developed in the future. Even ...
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Pawe ł Mateusz Nowak Micha ł Woźniakiewicz Tags: Article Source Type: research

Molecules, Vol. 27, Pages 684: Isolation, Characterization and In Silico Studies of Secondary Metabolites from the Whole Plant of Polygala inexpectata Pe & #351;men & amp; Erik
Molecules, Vol. 27, Pages 684: Isolation, Characterization and In Silico Studies of Secondary Metabolites from the Whole Plant of Polygala inexpectata Peşmen & Erik Molecules doi: 10.3390/molecules27030684 Authors: Ayşe Ünlü Kerem Teralı Zübeyde Uğurlu Aydın Ali A. Dönmez Hasan Soliman Yusufoğlu İhsan Çalış Polygala species are frequently used worldwide in the treatment of various diseases, such as inflammatory and autoimmune disorders as well as metabolic and neurodegenerative diseases, due to the large number of secondary metabolites they contain. The pres...
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Ay şe Ünlü Kerem Teral ı Z übeyde Uğurlu Aydın Ali A. D önmez Hasan Soliman Yusufo ğlu İhsan Çalış Tags: Article Source Type: research

Molecules, Vol. 27, Pages 686: Phosphate Starvation by Energy Metabolism Disturbance in Candida albicansvip1 & Delta;/ & Delta; Induces Lipid Droplet Accumulation and Cell Membrane Damage
Molecules, Vol. 27, Pages 686: Phosphate Starvation by Energy Metabolism Disturbance in Candida albicansvip1Δ/Δ Induces Lipid Droplet Accumulation and Cell Membrane Damage Molecules doi: 10.3390/molecules27030686 Authors: Xueling Peng Congcong Ma Yuxin Feng Biao Zhang Mengsen Zhu Tianyu Ma Qilin Yu Mingchun Li Phosphorus in the form of phosphate (Pi) is an essential element for metabolic processes, including lipid metabolism. In yeast, the inositol polyphosphate kinase vip1 mediated synthesis of inositol heptakisphosphate (IP7) regulates the phosphate-responsive (PHO) signaling pat...
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Xueling Peng Congcong Ma Yuxin Feng Biao Zhang Mengsen Zhu Tianyu Ma Qilin Yu Mingchun Li Tags: Article Source Type: research

Molecules, Vol. 27, Pages 688: Polyextremophilic Chitinolytic Activity by a Marine Strain (IG119) of Clonostachys & nbsp;rosea
Molecules, Vol. 27, Pages 688: Polyextremophilic Chitinolytic Activity by a Marine Strain (IG119) of Clonostachys rosea Molecules doi: 10.3390/molecules27030688 Authors: Marcella Pasqualetti Susanna Gorrasi Valeria Giovannini Martina Braconcini Massimiliano Fenice The investigation for novel unique extremozymes is a valuable business for which the marine environment has been overlooked. The marine fungus Clonostachys rosea IG119 was tested for growth and chitinolytic enzyme production at different combinations of salinity and pH using response surface methodology. RSM modelling predicted best growt...
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Marcella Pasqualetti Susanna Gorrasi Valeria Giovannini Martina Braconcini Massimiliano Fenice Tags: Article Source Type: research

Molecules, Vol. 27, Pages 687: Biodegradation Potential of Bacillus sp. PAH-2 on PAHs for Oil-Contaminated Seawater
This study aimed to evaluate the potential and diversity of bacteria Bacillus sp. PAH-2 on Benzo (a) anthracene (BaA), Pyrene (Pyr), and Benzo (a) pyrene (BaP), their composite system, aromatic components system, and crude oil. The seven-day degradation rates against BaA, Pyr, and BaP were 20.6%, 12.83%, and 17.49%, respectively. Further degradation study of aromatic components demonstrated PAH-2 had a high degradation rate of substances with poor stability of molecular structure. In addition, the degradation of PAHs in crude oil suggested PAH-2 not only made good use of PAHs in such a more complex structure of pollutants ...
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Xianghui Kong Ranran Dong Thomas King Feifei Chen Haoshuai Li Tags: Article Source Type: research

Molecules, Vol. 27, Pages 689: Unidirectional Alignment of Surface-Grafted ZnO Nanorods in Micrometer-Thick Cells Using Low-Molecular-Weight Liquid Crystals
We present the uniform, one-dimensional alignment of ZnO nanorods along the direction of LCs in micrometer-thick cells by grafting nematic LC polymers from the nanorod surfaces to provide miscibility with the host LCs. Polarized optical microscopy and polarized UV–visible absorption spectroscopy revealed the unidirectional alignment of nematic LC polymer-grafted ZnO nanorods parallel to the nematic host LCs. (Source: Molecules)
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Kaho Ogata Kohsuke Matsumoto Yoshiaki Kobayashi Shoichi Kubo Atsushi Shishido Tags: Article Source Type: research

Molecules, Vol. 27, Pages 690: Important Requirements for the Selection of Internal Standards during the Development of Desorption/Ionization Assays for Drug Quantification in Biological Matrices & mdash;A Practical Example
We present preliminary results of method development for the quantification of selinexor in microdialysis fluids with a stable isotopically labeled internal standard. In addition, we discuss the selection of internal standards for MALDI-MS assays using different instrumentations. (Source: Molecules)
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Margaux Fresnais Seda Karabulut Yasmin Abou Zeed Johannes Ungermann Julia Benzel Kristian W. Pajtler Stefan M. Pfister Walter E. Haefeli J ürgen Burhenne R émi Longuespée Tags: Article Source Type: research

Molecules, Vol. 27, Pages 691: Chickpeas from a Chilean Region Affected by a Climate-Related Catastrophe: Effects of Water Stress on Grain Yield and Flavonoid Composition
This study demonstrates that water stress induces biosynthesis of biochanin A. However, positive changes in the biochanin A concentration are overshadowed by negative changes in the grain yield. Therefore, water stress, which may be worsened by climate change in the upcoming years, may jeopardize both the production of chickpeas and the supply of biochanin A, a bioactive compound that can be used to produce dietary supplements and/or nutraceuticals. (Source: Molecules)
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Adriano Costa de Camargo Hern án Speisky Raquel Bridi Paula N úñez Pizarro Arturo Larena Ana Clara da C. Pinaffi-Langley Fereidoon Shahidi Andr és R. Schwember Tags: Article Source Type: research

Molecules, Vol. 27, Pages 693: In Vitro and In Silico Study of Analogs of Plant Product Plastoquinone to Be Effective in Colorectal Cancer Treatment
a Amaç Fatih TuYuN Plants have paved the way for the attainment of molecules with a wide-range of biological activities. However, plant products occasionally show low biological activities and/or poor pharmacokinetic properties. In that case, development of their derivatives as drugs from the plant world has been actively performed. As plant products, plastoquinones (PQs) have been of high importance in anticancer drug design and discovery; we have previously evaluated and reported the potential cytotoxic effects of a series of PQ analogs. Among these analogs, PQ2, PQ3 and PQ10 were selected for National Cance...
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Halilibrahim Ciftci Belgin Sever Firdevs Ocak Nil üfer Bayrak Mahmut Y ıldız Hatice Y ıldırım Hasan DeMirci Hiroshi Tateishi Masami Otsuka Mikako Fujita Ama ç Fatih TuYuN Tags: Article Source Type: research

Molecules, Vol. 27, Pages 692: Characterization of the Phytochemical Composition and Bioactivities of Anacyclus maroccanus Ball. and Anacyclus radiatus Loisel Aerial Parts: Preliminary Evidence for the Possible Development of Moroccan Plants
zzanti Antonella Di Sotto In the present study, the phytochemical composition and bioactivities of A. maroccanus (AM) and A. radiatus (AR), two ecotypes collected in the Demnate road and Essaouira regions, respectively, were studied to highlight a pharmacological interest and to enable possible pharmaceutical development. To this end, methanolic and ethyl acetate extracts were prepared for each ecotype by fractionation; next, their phytochemical composition was evaluated by spectrophotometric and chromatographic analysis. Moreover, in line with the available evidence for Anacyclus spp. and their traditional use, a sc...
Source: Molecules - January 21, 2022 Category: Chemistry Authors: Saida Sissi Silvia Di Giacomo Claudio Ferrante Paola Angelini Alberto Macone Anna Maria Giusti Chiara Toniolo Annabella Vitalone Aghraz Abdellah Mustapha Larhsini Luigi Menghini Mohammed Markouk Gabriela Mazzanti Antonella Di Sotto Tags: Article Source Type: research

Molecules, Vol. 27, Pages 694: Obtaining Aromatic Extracts from Portuguese Thymus mastichina L. by Hydrodistillation and Supercritical Fluid Extraction with CO2 as Potential Flavouring Additives for Food Applications
;rio E. Rodrigues Madalena M. Dias Humans often respond to sensory impulses provided by aromas, and current trends have generated interest in natural sources of fragrances rather than the commonly used synthetic additives. For the first time, the resulting aroma of a selected culture of Thymus mastichina L. was studied as a potential food ingredient. In this context, dried (DR) and fresh (FR) samples were submitted to carbon dioxide (CO2) supercritical extraction (SFE) and hydrodistillation (HD) methods. The extracts were characterised according to their volatile composition by GC-MS, cytotoxicity against a non-tumou...
Source: Molecules - January 21, 2022 Category: Chemistry Authors: J úlia C. Kessler Vanessa A. Vieira Isabel M. Martins Yaidelin A. Manrique Andreia Afonso Patr ícia Ferreira Filipa Mandim Isabel C. F. R. Ferreira Lillian Barros Al írio E. Rodrigues Madalena M. Dias Tags: Article Source Type: research

Molecules, Vol. 27, Pages 653: Phytochemical Compound Screening to Identify Novel Small Molecules against Dengue Virus: A Docking and Dynamics Study
Maha Alruwali Ahmad J. Obaidullah Nabilah Rahman Jui Junghwan Kim Bonglee Kim The spread of the Dengue virus over the world, as well as multiple outbreaks of different serotypes, has resulted in a large number of deaths and a medical emergency, as no viable medications to treat Dengue virus patients have yet been found. In this paper, we provide an in silico virtual screening and molecular dynamics-based analysis to uncover efficient Dengue infection inhibitors. Based on a Google search and literature mining, a large phytochemical library was generated and employed as ligand molecules. In this investigation,...
Source: Molecules - January 20, 2022 Category: Chemistry Authors: Mst. Sharmin Sultana Shimu Shafi Mahmud Trina Ekwati Tallei Saad Ahmed Sami Ahmad Akroman Adam Uzzal Kumar Acharjee Gobindo Kumar Paul Talha Bin Emran Shahriar Zaman Md. Salah Uddin Md. Abu Saleh Sultan Alshehri Mohammed M Ghoneim Maha Alruwali Ahmad J. O Tags: Article Source Type: research

Molecules, Vol. 27, Pages 655: Hibiscus Acid from Hibiscus sabdariffa L. Inhibits Flagellar Motility and Cell Invasion in Salmonella enterica
guez Luis Gerardo Zepeda-Vallejo Paulina Estrada-de los Santos María Elena Vargas-Díaz Jose Antonio Ibarra Extracts of Hibiscus sabdariffa L. (commonly called Rosselle or “Jamaica flower” in Mexico) have been shown to have antibiotic and antivirulence properties in several bacteria. Here, an organic extract of H. sabdariffa L. is shown to inhibit motility in Salmonella enterica serovars Typhi and Typhimurium. The compound responsible for this effect was purified and found to be the hibiscus acid. When tested, this compound also inhibited motility and reduced the secreti...
Source: Molecules - January 20, 2022 Category: Chemistry Authors: Ixchell Y. Sedillo-Torres Álvaro O. Hernández-Rangel Yolanda G ómez-y-Gómez Daniel Cort és-Avalos Blanca Estela Garc ía-Pérez Juan C. Villalobos-Rocha C ésar H. Hernández-Rodríguez Luis Gerardo Zepeda-Vallejo Paulina Estrada-de los Santos Mar í Tags: Article Source Type: research

Molecules, Vol. 27, Pages 654: Chondroitin Sulfate Protects the Liver in an Experimental Model of Extra-Hepatic Cholestasis Induced by Common Bile Duct Ligation
In conclusion, our study showed a promising hepatoprotective action of CS in fibrogenesis induced by BDL. (Source: Molecules)
Source: Molecules - January 20, 2022 Category: Chemistry Authors: Pedro L. R. Guedes Carolina P. F. Carvalho Adriana A. F. Carbonel Manuel J. Sim ões Marcelo Y. Icimoto Jair A. K. Aguiar Maria Kouyoumdjian Marcos L. Gazarini Marcia R. Nagaoka Tags: Article Source Type: research

Molecules, Vol. 27, Pages 656: Impact of Co-Delivery of EGCG and Tuna Oil within a Broccoli Matrix on Human Gut Microbiota, Phenolic Metabolites and Short Chain Fatty Acids In Vitro
Augustin (-)-Epigallocatechin gallate (EGCG) and tuna oil (TO) are beneficial bioactive compounds. EGCG, TO or a combination of, delivered by broccoli by-products (BBP), were added to an in vitro anaerobic fermentation system containing human fecal inocula to examine their ability to generate short-chain fatty acids (SCFA), metabolize EGCG and change the gut microbiota population (assessed by 16 S gene sequencing). Following 24 h fermentation, EGCG was hydrolyzed to (-)-epigallocatechin and gallic acid. EGCG significantly inhibited the production of SCFA (p < 0.05). Total SCFA in facal slurries with BBP or ...
Source: Molecules - January 20, 2022 Category: Chemistry Authors: Meng Shi Emma Watson Michael Conlon Luz Sanguansri Mary Ann Augustin Tags: Article Source Type: research

Molecules, Vol. 27, Pages 657: Simultaneous Determination of Seven Lipophilic and Hydrophilic Components in Salvia miltiorrhiza Bunge by LC-MS/MS Method and Its Application to a Transport Study in a Blood-Brain-Barrier Cell Model
Yifeng Chai Salvia miltiorrhiza Bunge (SM) has been extensively used in Alzheimer’s disease treatment, the permeability through the blood-brain barrier (BBB) determining its efficacy. However, the transport mechanism of SM components across the BBB remains to be clarified. A simple, precise, and sensitive method using LC-MS/MS was developed for simultaneous quantification of tanshinone I (TS I), dihydrotanshinone I (DTS I), tanshinone IIA (TS IIA), cryptotanshinone (CTS), protocatechuic aldehyde (PAL), protocatechuic acid (PCTA), and caffeic acid (CFA) in transport samples. The analytes were separated o...
Source: Molecules - January 20, 2022 Category: Chemistry Authors: Hui Wang Mingyong Zhang Jiahao Fang Yuzhen He Min Liu Zhanying Hong Yifeng Chai Tags: Article Source Type: research

Molecules, Vol. 27, Pages 658: Approaches to the Potential Therapy of COVID-19: A General Overview from the Medicinal Chemistry Perspective
e;ndez In spite of advances in vaccination, control of the COVID-19 pandemic will require the use of pharmacological treatments against SARS-CoV2. Their development needs to consider the existence of two phases in the disease, namely the viral infection and the inflammatory stages. The main targets for antiviral therapeutic intervention are: (a) viral proteins, including the spike (S) protein characteristic of the viral cover and the viral proteases in charge of processing the polyprotein arising from viral genome translation; (b) host proteins, such as those involved in the processes related to viral entry into the ho...
Source: Molecules - January 20, 2022 Category: Chemistry Authors: J. Carlos Men éndez Tags: Review Source Type: research

Molecules, Vol. 27, Pages 659: Polycation & ndash;Polyanion Architecture of the Intermetallic Compound Mg3 & minus;xGa1+xIr
Molecules, Vol. 27, Pages 659: Polycation–Polyanion Architecture of the Intermetallic Compound Mg3−xGa1+xIr Molecules doi: 10.3390/molecules27030659 Authors: Olga Sichevych Yurii Prots Walter Schnelle Frank R. Wagner Yuri Grin Mg3−xGa1+xIr (x = 0.05) was synthesized by direct reaction of the elements in welded tantalum containers at 1200 °C and subsequent annealing at 500 °C for 30 days. Its crystal structure represents a new prototype and was determined by single-crystal technique as follows: space group P63/mcm, Pearson symbol hP90, Z = 18, a = 14....
Source: Molecules - January 20, 2022 Category: Chemistry Authors: Olga Sichevych Yurii Prots Walter Schnelle Frank R. Wagner Yuri Grin Tags: Article Source Type: research

Molecules, Vol. 27, Pages 660: Identification of Antibacterial Components in the Methanol-Phase Extract from Edible Herbaceous Plant Rumex madaio Makino and Their Antibacterial Action Modes
In this study, we identified, for the first time, antibacterial components and action modes of methanol-phase extract from such one edible herbaceous plant Rumex madaio Makino. The bacteriostatic rate of the extract was 75% against 23 species of common pathogenic bacteria. The extract was further purified using the preparative high-performance liquid chromatography (Prep-HPLC) technique, and five separated componential complexes (CC) were obtained. Among these, the CC 1 significantly increased cell surface hydrophobicity and membrane permeability and decreased membrane fluidity, which damaged cell structure integrity of Gr...
Source: Molecules - January 20, 2022 Category: Chemistry Authors: Yue Liu Lianzhi Yang Pingping Liu Yinzhe Jin Si Qin Lanming Chen Tags: Article Source Type: research

Molecules, Vol. 27, Pages 661: A Review of the Effects of Olive Oil-Cooking on Phenolic Compounds
store The fate of phenolic compounds in oil and food during cooking vary according to the type of cooking. From a nutritional point of view, reviews largely suggest a preference for using extra-virgin olive oil at a low temperature for a short time, except for frying and microwaving, for which there appears to be no significant advantages compared to olive oil. However, due to the poorly pertinent use of terminology, the different protocols adopted in studies aimed at the same objective, the different type and quality of oils used in experiments, and the different quality and quantity of PC present in the used oils and...
Source: Molecules - January 20, 2022 Category: Chemistry Authors: Roberto Ambra Sabrina Lucchetti Gianni Pastore Tags: Review Source Type: research

Molecules, Vol. 27, Pages 662: Microsecond Electrical Breakdown in Water: Advances Using Emission Analysis and Cavitation Bubble Theory
avier Duten Electrical discharges in water are a subject of major interest because of both the wide range of potential applications and the complexity of the processes. This paper aimed to provide significant insights to better understand processes involved during a microsecond electrical discharge in water, especially during the propagation and the breakdown phases. Two different approaches were considered. The first analysis focused on the emission produced by the discharge during the propagation using fast imaging measurements and spatially resolved optical emission spectroscopy. The excited species H, O, and OH wer...
Source: Molecules - January 20, 2022 Category: Chemistry Authors: Cathy Rond Nicolas Fagnon Benjamin Dufour Son Truong Nguyen Arlette Vega Xavier Duten Tags: Article Source Type: research

Molecules, Vol. 27, Pages 663: Antifungal and Anti-Virulent Activity of Origanum majorana L. Essential Oil on Candida albicans and In Vivo Toxicity in the Galleria mellonella Larval Model
Ivan Kosalec The aim of this study was to investigate and compare in detail both the antifungal activity in vitro (with planktonic and biofilm-forming cells) and the essential oil composition (EOs) of naturally growing (OMN) and cultivated (OMC) samples of Origanum majorana L. (marjoram). The essential oil composition was analyzed using GC-MS. The major constituent of both EOs was carvacrol: 75.3% and 84%, respectively. Both essential oils showed high antifungal activity against clinically relevant Candida spp. with IC50 and IC90 less than or equal to 0.5 µg mL−1 and inhibition of biofilm ...
Source: Molecules - January 20, 2022 Category: Chemistry Authors: Banu Kaskatepe Sinem Aslan Erdem Sukran Ozturk Zehra Safi Oz Eldan Subasi Mehmet Koyuncu Josipa Vlaini ć Ivan Kosalec Tags: Article Source Type: research

Molecules, Vol. 27, Pages 667: Sustainable Diesel from Pyrolysis of Unsaturated Fatty Acid Basic Soaps: The Effect of Temperature on Yield and Product Composition
rang Antonius Indarto The production of sustainable diesel without hydrogen addition remains a challenge for low-cost fuel production. In this work, the pyrolysis of unsaturated fatty acid (UFA) basic soaps was studied for the production sustainable diesel (bio-hydrocarbons). UFAs were obtained from palm fatty acids distillate (PFAD), which was purified by the fractional crystallization method. Metal hydroxides were used to make basic soap composed of a Ca, Mg, and Zn mixture with particular composition. The pyrolysis reactions were carried out in a batch reactor at atmospheric pressure and various temperatures from ...
Source: Molecules - January 20, 2022 Category: Chemistry Authors: Endar Puspawiningtiyas Oki Muraza Hary Devianto Meiti Pratiwi Subagjo Tirto Prakoso Krisnawan Usamah Zaki Lidya Elizabeth Tatang H. Soerawidjaja Yohanes Andre Situmorang Antonius Indarto Tags: Article Source Type: research

Molecules, Vol. 27, Pages 666: Efficacy of Probiotic Compounds in Relieving Constipation and Their Colonization in Gut Microbiota
This study yields a new perspective for the clinical use of probiotics to improve constipation symptoms by combining strains with different mechanisms for the alleviation of constipation. (Source: Molecules)
Source: Molecules - January 20, 2022 Category: Chemistry Authors: Yuan He Leilei Zhu Jialun Chen Xin Tang Mingluo Pan Weiwei Yuan Hongchao Wang Tags: Article Source Type: research

Molecules, Vol. 27, Pages 668: In Silico Drug Repurposing Approach: Investigation of Mycobacterium tuberculosis FadD32 Targeted by FDA-Approved Drugs
Conclusions: Our study revealed accolate as the best potential drug against FadD32, hence a prospective anti-TB drug in TB therapy. In addition, we believe that the approach presented in the current study will serve as a cornerstone to identifying new potential inhibitors against a wide range of biological targets. (Source: Molecules)
Source: Molecules - January 20, 2022 Category: Chemistry Authors: Nolwazi Thobeka Portia Ngidi Kgothatso Eugene Machaba Ndumiso Nhlakanipho Mhlongo Tags: Article Source Type: research

Molecules, Vol. 27, Pages 664: Impact of a Shorter Brine Soaking Time on Nutrient Bioaccessibility and Peptide Formation in 30-Months-Ripened Parmigiano Reggiano Cheese
Alessandra Bordoni Reducing the salt content in food is an important nutritional strategy for decreasing the risk of diet-related diseases. This strategy is particularly effective when applied to highly appreciated food having good nutritional characteristics, if it does not impact either upon sensory or nutritional properties of the final product. This work aimed at evaluating if the reduction of salt content by decreasing the brine soaking time modifies fatty acid and protein bioaccessibility and bioactive peptide formation in a 30-month-ripened Parmigiano Reggiano cheese (PRC). Hence, conventional and hyposodic P...
Source: Molecules - January 20, 2022 Category: Chemistry Authors: Mattia Di Nunzio Cecilia Loffi Elena Chiarello Luca Dellafiora Gianfranco Picone Giorgia Antonelli Clarissa Di Gregorio Francesco Capozzi Tullia Tedeschi Gianni Galaverna Alessandra Bordoni Tags: Article Source Type: research

Molecules, Vol. 27, Pages 674: Recent Developments in Nitric Oxide Donors and Delivery for Antimicrobial and Anti-Biofilm Applications
ice The use of nitric oxide (NO) is emerging as a promising, novel approach for the treatment of antibiotic resistant bacteria and biofilm infections. Depending on the concentration, NO can induce biofilm dispersal, increase bacteria susceptibility to antibiotic treatment, and induce cell damage or cell death via the formation of reactive oxygen or reactive nitrogen species. The use of NO is, however, limited by its reactivity, which can affect NO delivery to its target site and result in off-target effects. To overcome these issues, and enable spatial or temporal control over NO release, various strategies for the des...
Source: Molecules - January 20, 2022 Category: Chemistry Authors: Wee Han Poh Scott A. Rice Tags: Review Source Type: research