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Molecules, Vol. 28, Pages 3075: Characterization of the Volatile Profiles of Insect Flours by (HS)-SPME/GC-MS: A Preliminary Study
chivio The growing world population, combined with scarcities of agricultural land, water, forest, fisheries, and biodiversity resources, makes it necessary to search for alternative sources of nutrients. For this reason, in recent years, edible insects have been introduced into the diet, even in areas where entomophagy is not traditional. In light of this, the present study aims at characterizing the aromatic profile of three edible insects flours: cricket (Acheta domesticus, CP), buffalo worm (Alphitobius diaperinus, BW), and mealworm (Tenebrio molitor, MW). This goal has been achieved by means of an (HS)-SPME/GC-MS ...
Source: Molecules - March 30, 2023 Category: Chemistry Authors: Samantha Reale Alessandra Biancolillo Martina Foschi Angelo Antonio D ’Archivio Tags: Article Source Type: research

Molecules, Vol. 28, Pages 3000: Molecular Modelling Study and Antibacterial Evaluation of Diphenylmethane Derivatives as Potential FabI Inhibitors
hammad A. Ghattas The need for new antibiotics has become a major worldwide challenge as bacterial strains keep developing resistance to the existing drugs at an alarming rate. Enoyl-acyl carrier protein reductases (FabI) play a crucial role in lipids and fatty acid biosynthesis, which are essential for the integrity of the bacterial cell membrane. Our study aimed to discover small FabI inhibitors in continuation to our previously found hit MN02. The process was initially started by conducting a similarity search to the NCI ligand database using MN02 as a query. Accordingly, ten compounds were chosen for the computatio...
Source: Molecules - March 28, 2023 Category: Chemistry Authors: Shaima Hasan Kawthar Kayed Rose Ghemrawi Nezar Al Bataineh Radwa E. Mahgoub Rola Audeh Raghad Aldulaymi Noor Atatreh Mohammad A. Ghattas Tags: Article Source Type: research

Molecules, Vol. 28, Pages 3022: Nontargeted Screening for Flavonoids in Salicornia Plant by Reversed-Phase Liquid Chromatography & ndash;Electrospray Orbitrap Data-Dependent MS2/MS3
Molecules, Vol. 28, Pages 3022: Nontargeted Screening for Flavonoids in Salicornia Plant by Reversed-Phase Liquid Chromatography–Electrospray Orbitrap Data-Dependent MS2/MS3 Molecules doi: 10.3390/molecules28073022 Authors: Maroussia Parailloux Simon Godin Ryszard Lobinski The Salicornia genus has great potential in agrifood industries because of its nutritional benefits related to its high content of antioxidant compounds, including flavonoids. A nontargeted method based on reversed-phase liquid chromatography–electrospray orbitrap data-dependent MS2/MS3 and the fragment ion search (FIS...
Source: Molecules - March 28, 2023 Category: Chemistry Authors: Maroussia Parailloux Simon Godin Ryszard Lobinski Tags: Article Source Type: research

Molecules, Vol. 28, Pages 2977: Study of MDM2 as Prognostic Biomarker in Brain-LGG Cancer and Bioactive Phytochemicals Inhibit the p53-MDM2 Pathway: A Computational Drug Development Approach
y Mohamed M. Abdel-Daim An evaluation of the expression and predictive significance of the MDM2 gene in brain lower-grade glioma (LGG) cancer was carried out using onco-informatics pipelines. Several transcriptome servers were used to measure the differential expression of the targeted MDM2 gene and search mutations and copy number variations. GENT2, Gene Expression Profiling Interactive Analysis, Onco-Lnc, and PrognoScan were used to figure out the survival rate of LGG cancer patients. The protein–protein interaction networks between MDM2 gene and its co-expressed genes were constructed by Gene-MANIA t...
Source: Molecules - March 27, 2023 Category: Chemistry Authors: Partha Biswas Shabana Bibi Qudsia Yousafi Asim Mehmood Shahzad Saleem Awais Ihsan Dipta Dey Md. Nazmul Hasan Zilani Md. Nazmul Hasan Rasha Saleem Aeshah A. Awaji Usama A. Fahmy Mohamed M. Abdel-Daim Tags: Article Source Type: research

Molecules, Vol. 28, Pages 2844: Antileishmanial Activity of Cinnamic Acid Derivatives against Leishmania infantum
o de Sousa Leishmania infantum is the etiological agent of visceral leishmaniasis (VL) in South America, the Mediterranean basin, and West and Central Asia. The most affected country, Brazil, reported 4297 VL cases in 2017. L. infantum is transmitted by female phlebotomine sand flies during successive blood meals. There are no validated vaccines to prevent the infection and the treatment relies on drugs that often present severe side effects, which justify the efforts to find new antileishmanial drugs. Cinnamic acid derivatives have shown several pharmacological activities, including antiparasitic action. Therefore, in...
Source: Molecules - March 21, 2023 Category: Chemistry Authors: Mayara Castro de Morais Gisele Alves Medeiros Fernanda Silva Almeida Juliana da C âmara Rocha Yunierkis Perez-Castillo Tatjana de Souza Lima Keesen Dami ão Pergentino de Sousa Tags: Article Source Type: research

Molecules, Vol. 28, Pages 2673: New Inhibitors of Respiratory Syncytial Virus (RSV) Replication Based on Monoterpene-Substituted Arylcoumarins
F. Salakhutdinov Respiratory syncytial virus (RSV) causes annual epidemics of respiratory infection. Usually harmless to adults, the RSV infection can be dangerous to children under 3 years of age and elderly people over 65 years of age, often causing serious problems, even death. At present, there are no vaccines and specific chemotherapeutic agents for the treatment of this disease, so the search for low-molecular weight compounds to combat RSV is a challenge. In this work, we have shown, for the first time, that monoterpene-substituted arylcoumarins are efficient RSV replication inhibitors at low micromolar concent...
Source: Molecules - March 15, 2023 Category: Chemistry Authors: Tatyana M. Khomenko Anna A. Shtro Anastasia V. Galochkina Yulia V. Nikolaeva Anzhelika V. Garshinina Sophia S. Borisevich Dina V. Korchagina Konstantin P. Volcho Nariman F. Salakhutdinov Tags: Article Source Type: research

Molecules, Vol. 28, Pages 2621: Phage Display-Derived Peptides and Antibodies for Bacterial Infectious Diseases Therapy and Diagnosis
Xiaoyan Xue The emergence of antibiotic-resistant-bacteria is a serious public health threat, which prompts us to speed up the discovery of novel antibacterial agents. Phage display technology has great potential to screen peptides or antibodies with high binding capacities for a wide range of targets. This property is significant in the rapid search for new antibacterial agents for the control of bacterial resistance. In this paper, we not only summarized the recent progress of phage display for the discovery of novel therapeutic agents, identification of action sites of bacterial target proteins, and rapid detectio...
Source: Molecules - March 14, 2023 Category: Chemistry Authors: Hui Zhao Dan Nie Yue Hu Zhou Chen Zheng Hou Mingkai Li Xiaoyan Xue Tags: Review Source Type: research

Molecules, Vol. 28, Pages 2454: Terpenic Constituents of Essential Oils with Larvicidal Activity against Aedes Aegypti: A QSAR and Docking Molecular Study
illón Aedes aegypti is a vector for the arbovirus responsible for yellow fever, Zika and Chikungunya virus. Essential oils and their constituents are known for their larvicidal properties and are strong candidates for mosquito control. This work aimed to develop a quantitative structure–activity study and molecular screening for the search and design of new larvicidal agents. Twenty-five monoterpenes with previously evaluated larvicidal activity were built and optimized using computational tools. QSAR models were constructed through genetic algorithms from the larvicidal activity and the calculation of t...
Source: Molecules - March 7, 2023 Category: Chemistry Authors: Adri án Ulises Cruz-Castillo Luz Mar ía Rodríguez-Valdez Jos é Correa-Basurto Benjam ín Nogueda-Torres Sergio Andrade-Ochoa Guadalupe Virginia Nev árez-Moorillón Tags: Article Source Type: research

Molecules, Vol. 28, Pages 2442: Design, Synthesis and Bioactivity Evaluation of Novel 2-(pyrazol-4-yl)-1,3,4-oxadiazoles Containing an Imidazole Fragment as Antibacterial Agents
iang Zhou Song Yang Imidazole alkaloids, a common class of five-membered aromatic heterocyclic compounds, exist widely in plants, animals and marine organisms. Because of imidazole’s extensive and excellent biological and pharmacological activities, it has always been a topic of major interest for researchers and has been widely used as an active moiety in search of bioactive molecules. To find more efficient antibacterial compounds, a series of novel imidazole-fragment-decorated 2-(pyrazol-4-yl)-1,3,4-oxadiazoles were designed and synthesized based on our previous works via the active substructure spli...
Source: Molecules - March 7, 2023 Category: Chemistry Authors: Hongwu Liu Shan Yang Ting Li Siyue Ma Peiyi Wang Guoqing Wang Shanshan Su Yue Ding Linli Yang Xiang Zhou Song Yang Tags: Article Source Type: research

Molecules, Vol. 28, Pages 2361: Chemistry and Bioactivity of Croton Essential Oils: Literature Survey and Croton hirtus from Vietnam
William N. Setzer Using essential oils to control vectors, intermediate hosts, and disease-causing microorganisms is a promising approach. The genus Croton in the family Euphorbiaceae is a large genus, with many species containing large amounts of essential oils, however, essential oil studies are limited in terms of the number of Croton species investigated. In this work, the aerial parts of C. hirtus growing wild in Vietnam were collected and analyzed by gas chromatography/mass spectrometry (GC/MS). A total of 141 compounds were identified in C. hirtus essential oil, in which sesquiterpenoids dominated, comprising ...
Source: Molecules - March 3, 2023 Category: Chemistry Authors: Ngoc Anh Luu-dam Canh Viet Cuong Le Prabodh Satyal Thi Mai Hoa Le Van Huong Bui Van Hoa Vo Gia Huy Ngo Thi Chinh Bui Huy Hung Nguyen William N. Setzer Tags: Article Source Type: research

Molecules, Vol. 28, Pages 2356: Computational Design, Synthesis, and Biophysical Evaluation of & beta;-Amido Boronic Acids as SARS-CoV-2 Mpro Inhibitors
Molecules, Vol. 28, Pages 2356: Computational Design, Synthesis, and Biophysical Evaluation of β-Amido Boronic Acids as SARS-CoV-2 Mpro Inhibitors Molecules doi: 10.3390/molecules28052356 Authors: Enrico M. A. Fassi Marco Manenti Andrea Citarella Michele Dei Cas Sara Casati Nicola Micale Tanja Schirmeister Gabriella Roda Alessandra Silvani Giovanni Grazioso The COVID-19 pandemic has given a strong impetus to the search for antivirals active on SARS-associated coronaviruses. Over these years, numerous vaccines have been developed and many of these are effective and clinically available. Si...
Source: Molecules - March 3, 2023 Category: Chemistry Authors: Enrico M. A. Fassi Marco Manenti Andrea Citarella Michele Dei Cas Sara Casati Nicola Micale Tanja Schirmeister Gabriella Roda Alessandra Silvani Giovanni Grazioso Tags: Article Source Type: research

Molecules, Vol. 28, Pages 2333: Triterpene Derivatives as Potential Inhibitors of the RBD Spike Protein from SARS-CoV-2: An In Silico Approach
orales The appearance of a new coronavirus, SARS-CoV-2, in 2019 kicked off an international public health emergency. Although rapid progress in vaccination has reduced the number of deaths, the development of alternative treatments to overcome the disease is still necessary. It is known that the infection begins with the interaction of the spike glycoprotein (at the virus surface) and the angiotensin-converting enzyme 2 cell receptor (ACE2). Therefore, a straightforward solution for promoting virus inhibition seems to be the search for molecules capable of abolishing such attachment. In this work, we tested 18 triterpe...
Source: Molecules - March 2, 2023 Category: Chemistry Authors: Mayra Avelar Laura Pedraza-Gonz ález Adalgisa Sinicropi Virginia Flores-Morales Tags: Article Source Type: research

Molecules, Vol. 28, Pages 2319: Design and Synthesis of New Acyl Urea Analogs as Potential & sigma;1R Selective Ligands
Molecules, Vol. 28, Pages 2319: Design and Synthesis of New Acyl Urea Analogs as Potential σ1R Selective Ligands Molecules doi: 10.3390/molecules28052319 Authors: Rajesh Thapa Rafael Flores Kwan H. Cheng Bereket Mochona Donald Sikazwe In search of synthetically accessible open-chain analogs of PD144418 or 5-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)-3-(p-tolyl)isoxazole, a highly potent sigma-1 receptor (σ1R) ligand, we herein report the design and synthesis of sixteen arylated acyl urea derivatives. Design aspects included modeling the target compounds for drug-likeness, docking at &...
Source: Molecules - March 2, 2023 Category: Chemistry Authors: Rajesh Thapa Rafael Flores Kwan H. Cheng Bereket Mochona Donald Sikazwe Tags: Article Source Type: research

Molecules, Vol. 28, Pages 2118: Potential Anti-SARS-CoV-2 Molecular Strategies
llo Finding effective antiviral molecular strategies was a main concern in the scientific community when the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) emerged at the end of 2019 as an easily transmissible and potentially deadly β-coronavirus able to cause the coronavirus disease 19 (COVID-19), which famously led to one of the most worrying pandemics in recent times. Other members of this zoonotic pathogenic family were already known before 2019, but apart from the SARS-CoV, which was responsible of severe acute respiratory syndrome (SARS) pandemic in 2002/2003, and Middle East respirator...
Source: Molecules - February 24, 2023 Category: Chemistry Authors: Caterina Vicidomini Giovanni N. Roviello Tags: Editorial Source Type: research

Molecules, Vol. 28, Pages 2062: Relationships between Molecular Characteristics of Novel Organic Selenium Compounds and the Formation of Sulfur Compounds in Selenium Biofortified Kale Sprouts
This study supported the conclusion that future biofortifiers composed of organic compounds should simultaneously contain nitryl groups, which may facilitate the production of plant-based sulfur compounds, as well as organoselenium moieties, which may influence the production of low molecular weight selenium metabolites. In the case of the new chemical compounds, environmental aspects should also be evaluated.
Source: Molecules - February 22, 2023 Category: Chemistry Authors: Pawe ł Zagrodzki Agnieszka Wiesner Monika Marcinkowska Marek Jamrozik Enrique Dom ínguez-Álvarez Katarzyna Bier ła Ryszard Łobiński Joanna Szpunar Jadwiga Handzlik Agnieszka Galanty Shela Gorinstein Pawe ł Paśko Tags: Article Source Type: research