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Molecules, Vol. 27, Pages 8236: Pharmacophore Mapping Combined with dbCICA Reveal New Structural Features for the Development of Novel Ligands Targeting & alpha;4 & beta;2 and & alpha;7 Nicotinic Acetylcholine Receptors
Molecules, Vol. 27, Pages 8236: Pharmacophore Mapping Combined with dbCICA Reveal New Structural Features for the Development of Novel Ligands Targeting α4β2 and α7 Nicotinic Acetylcholine Receptors Molecules doi: 10.3390/molecules27238236 Authors: Victor S. Batista Adriano Marques Gonçalves Nailton M. Nascimento-Júnior The neuronal nicotinic acetylcholine receptors (nAChRs) belong to the ligand-gated ion channel (GLIC) group, presenting a crucial role in several biological processes and neuronal disorders. The α4β2 and α7 nAChRs are the mo...
Source: Molecules - November 25, 2022 Category: Chemistry Authors: Victor S. Batista Adriano Marques Gon çalves Nailton M. Nascimento-J únior Tags: Article Source Type: research

Molecules, Vol. 27, Pages 8210: Plant Spices as a Source of Antimicrobial Synergic Molecules to Treat Bacterial and Viral Co-Infections
hi The COVID-19 pandemic exposed the lack of antiviral agents available for human use, while the complexity of the physiological changes caused by coronavirus (SARS-CoV-2) imposed the prescription of multidrug pharmacotherapy to treat infected patients. In a significant number of cases, it was necessary to add antibiotics to the prescription to decrease the risk of co-infections, preventing the worsening of the patient’s condition. However, the precautionary use of antibiotics corroborated to increase bacterial resistance. Since the development of vaccines for COVID-19, the pandemic scenario has changed, ...
Source: Molecules - November 25, 2022 Category: Chemistry Authors: Nath ália Barroso Almeida Duarte Jacqueline Aparecida Takahashi Tags: Review Source Type: research

Molecules, Vol. 27, Pages 8182: Theoretical Studies of Leu-Pro-Arg-Asp-Ala Pentapeptide (LPRDA) Binding to Sortase A of Staphylococcus aureus
sev Sortase A (SrtA) of Staphylococcus aureus is a well-defined molecular target to combat the virulence of these clinically important bacteria. However up to now no efficient drugs or even clinical candidates are known, hence the search for such drugs is still relevant and necessary. SrtA is a complex target, so many straight-forward techniques for modeling using the structure-based drug design (SBDD) fail to produce the results they used to bring for other, simpler, targets. In this work we conduct theoretical studies of the binding/activity of Leu-Pro-Arg-Asp-Ala (LPRDA) polypeptide, which was recently shown to poss...
Source: Molecules - November 24, 2022 Category: Chemistry Authors: Dmitry A. Shulga Konstantin V. Kudryavtsev Tags: Article Source Type: research

Molecules, Vol. 27, Pages 8109: Antitumor Activity and Mechanism of Action of the Antimicrobial Peptide AMP-17 on Human Leukemia K562 Cells
In conclusion, these results suggest that the antitumor activity of AMP-17 may be achieved by disrupting cell structure and inducing apoptosis. Therefore, AMP-17 is expected to be a novel potential agent candidate for leukemia treatment.
Source: Molecules - November 21, 2022 Category: Chemistry Authors: Zhuqing Tian Longbing Yang Mingjiao Huang Chaoqin Sun Mingming Chen Wenjing Zhao Jian Peng Guo Guo Tags: Article Source Type: research

Molecules, Vol. 27, Pages 7963: A New Therapeutic Trend: Natural Medicine for Ameliorating Ischemic Stroke via PI3K/Akt Signaling Pathway
Wei Lan Ischemic stroke (IS) is an acute cerebrovascular disease caused by sudden arterial occlusion, which is characterized by a high morbidity, mortality, and disability rate. It is one of the most important causes of nervous system morbidity and mortality in the world. In recent years, the search for new medicine for the treatment of IS has become an attractive research focus. Due to the extremely limited time window of traditional medicine treatment, some side effects may occur, and accompanied by the occurrence of adverse reactions, the frequency of exploration with natural medicine is significantly increased. P...
Source: Molecules - November 17, 2022 Category: Chemistry Authors: Xian Liu Xinyu Xiao Xue Han Lan Yao Wei Lan Tags: Review Source Type: research

Molecules, Vol. 27, Pages 7933: Citroflavonoids as Promising Agents for Drug Discovery in Diabetes and Hypertension: A Systematic Review of Experimental Studies
Núñez Flavonoids are naturally occurring compounds widely distributed in the Citrus genus. These natural compounds have many health benefits, mainly for metabolic and cardiovascular diseases. In fact, some these compounds are components of drug products with approved indications for peripheral vascular insufficiency and hemorrhoids. However, information on pharmacological effects of these compounds remains disperse and there is scarce comprehensive analysis of whole data and evidence. These kinds of evidence analyses could be necessary in drug design and the development of novel and innovate drug products in diabetes...
Source: Molecules - November 16, 2022 Category: Chemistry Authors: Rolffy Ortiz-Andrade Jes ús Alfredo Araujo León Juan Carlos S ánchez-Salgado Amanda S ánchez-Recillas Priscila Vazquez-Garcia Emanuel Hern ández-Núñez Tags: Systematic Review Source Type: research

Molecules, Vol. 27, Pages 7915: Bridging the Gap in Malaria Parasite Resistance, Current Interventions, and the Way Forward from in Silico Perspective: A Review
. Soliman The past decade has seen most antimalarial drugs lose their clinical potency stemming from parasite resistance. Despite immense efforts by researchers to mitigate this global scourge, a breakthrough is yet to be achieved, as most current malaria chemotherapies suffer the same fate. Though the etiology of parasite resistance is not well understood, the parasite’s complex life has been implicated. A drug-combination therapy with artemisinin as the central drug, artemisinin-based combination therapy (ACT), is currently the preferred malaria chemotherapy in most endemic zones. The emerging concern o...
Source: Molecules - November 16, 2022 Category: Chemistry Authors: Ransford Oduro Kumi Belinda Oti Nader E. Abo-Dya Mohamed Issa Alahmdi Mahmoud E. S. Soliman Tags: Review Source Type: research

Molecules, Vol. 27, Pages 7863: Theoretical-Computational Modeling of Gas-State Thermodynamics in Flexible Molecular Systems: Ionic Liquids in the Gas Phase as a Case Study
ano Aschi A theoretical-computational procedure based on the quasi-Gaussian entropy (QGE) theory and molecular dynamics (MD) simulations is proposed for the calculation of thermodynamic properties for molecular and supra-molecular species in the gas phase. The peculiarity of the methodology reported in this study is its ability to construct an analytical model of all the most relevant thermodynamic properties, even within a wide temperature range, based on a practically automatic sampling of the entire conformational repertoire of highly flexible systems, thereby bypassing the need for an explicit search for all possib...
Source: Molecules - November 14, 2022 Category: Chemistry Authors: Andrea Amadei Andrea Ciccioli Antonello Filippi Caterina Fraschetti Massimiliano Aschi Tags: Article Source Type: research

Molecules, Vol. 27, Pages 7694: Natural Hemp-Ginger Extract and Its Biological and Therapeutic Efficacy
This study evaluates the effectiveness of hemp and ginger extract as a supportive treatment for skin diseases. It reports a synergistic effect of hemp and ginger extract. The contents of cannabinoids and components of ginger are determined, with the highest being CBD (587.17 ± 8.32 µg/g) and 6-gingerol (60.07 ± 0.40 µg/g). The minimum inhibitory concentration for Staphylococcus aureus (156.5 µg/mL), Escherichia coli (625.2 µg/mL) and Candida albicans (78.3 µg/mL) was also analyzed. Analysis of WM-266-4 cells revealed the gre...
Source: Molecules - November 9, 2022 Category: Chemistry Authors: Taja Žitek Dragana Bjeli ć Petra Kotnik Andrej Golle Sta ša Jurgec Uro š Potočnik Željko Knez Matja ž Finšgar Ivan Krajnc Igor Krajnc Ma ša Knez Marevci Tags: Article Source Type: research

Molecules, Vol. 27, Pages 7624: To Affinity and Beyond: A Personal Reflection on the Design and Discovery of Drugs
r Faced with new and as yet unmet medical need, the stark underperformance of the pharmaceutical discovery process is well described if not perfectly understood. Driven primarily by profit rather than societal need, the search for new pharmaceutical products—small molecule drugs, biologicals, and vaccines—is neither properly funded nor sufficiently systematic. Many innovative approaches remain significantly underused and severely underappreciated, while dominant methodologies are replete with problems and limitations. Design is a component of drug discovery that is much discussed but seldom ...
Source: Molecules - November 7, 2022 Category: Chemistry Authors: Darren R. Flower Tags: Review Source Type: research

Molecules, Vol. 27, Pages 7443: Endogenous Synthesis of Tetrahydroisoquinoline Derivatives from Dietary Factors: Neurotoxicity Assessment on a 3D Neurosphere Culture
erre Duez Tetrahydroisoquinoline (THIQ) alkaloids and their derivatives have a structural similarity to 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP), a well-known neurotoxin. THIQs seem to present a broad range of actions in the brain, critically dependent on their catechol moieties and metabolism. These properties make it reasonable to assume that an acute or chronic exposure to some THIQs might lead to neurodegenerative diseases including essential tremor (ET). We developed a method to search for precursor carbonyl compounds produced during the Maillard reaction in overcooked meats to study their reactivity wi...
Source: Molecules - November 2, 2022 Category: Chemistry Authors: Rania Aro Amandine Nachtergael Claudio Palmieri Laurence Ris Pierre Duez Tags: Article Source Type: research

Molecules, Vol. 27, Pages 7437: N-Hydroxy-N-Propargylamide Derivatives of Ferulic Acid: Inhibitors of Cholinesterases and Monoamine Oxidases
o-Contelles Alzheimer’s disease (AD) is a complex disorder characterized by impaired neurotransmission in cholinergic and monoaminergic neurons, which, in combination with the accumulation of misfolded proteins and increased oxidative stress, leads to the typical features of the disease at the biomolecular level. Given the limited therapeutic success of approved drugs, it is imperative to explore rationally supported therapeutic approaches to combat this disease. The search for novel scaffolds that bind to different receptors and inhibit AD disease-related enzymes could lead to new therapeutic solutions. ...
Source: Molecules - November 1, 2022 Category: Chemistry Authors: Óscar M. Bautista-Aguilera Jos é M. Alonso Marco Catto Isabel Iriepa Damijan Knez Stanislav Gobec Jos é Marco-Contelles Tags: Article Source Type: research

Molecules, Vol. 27, Pages 7385: The Effect of Selected Bee Products on Adhesion and Biofilm of Clostridioides difficile Strains Belonging to Different Ribotypes
Pituch There is an ongoing search for alternative treatments for Clostridioides difficile infections. The aim of the study was to investigate the antibacterial and antibiotic activity of bee products against C. difficile strains with different polymerase chain reaction ribotypes (RTs). The minimum inhibitory concentration (MICs) of Manuka honey 550+, goldenrod honey, pine honey, and bee bread were determined by the broth dilution method. C. difficile adhesion to HT-29, HT-29 MTX, and CCD 841 CoN cell lines was assessed. Biofilm was cultured in titration plates and visualized by confocal microscopy. The MICs of Manuka h...
Source: Molecules - October 30, 2022 Category: Chemistry Authors: Dorota Wulta ńska Bohdan Paterczyk Julita Nowakowska Hanna Pituch Tags: Article Source Type: research

Molecules, Vol. 27, Pages 7332: Recent Updates on the Functional Impact of Kahweol and Cafestol on Cancer
In conclusion, the diterpenes kahweol and cafestol display significant anticancer effects, while remarkably unaffecting normal cells. Our results show that both kahweol and cafestol exert their actions on various cancers via inducing apoptosis and inhibiting cell growth. Additionally, kahweol acts by inhibiting cell migration.
Source: Molecules - October 28, 2022 Category: Chemistry Authors: Salma Eldesouki Rama Qadri Rashid Abu Helwa Hiba Barqawi Yasser Bustanji Eman Abu-Gharbieh Waseem El-Huneidi Tags: Review Source Type: research

Molecules, Vol. 27, Pages 7336: Homology Modeling and Molecular Dynamics-Driven Search for Natural Inhibitors That Universally Target Receptor-Binding Domain of Spike Glycoprotein in SARS-CoV-2 Variants
Julia Saloni The rapid spread of SARS-CoV-2 required immediate actions to control the transmission of the virus and minimize its impact on humanity. An extensive mutation rate of this viral genome contributes to the virus’ ability to quickly adapt to environmental changes, impacts transmissibility and antigenicity, and may facilitate immune escape. Therefore, it is of great interest for researchers working in vaccine development and drug design to consider the impact of mutations on virus-drug interactions. Here, we propose a multitarget drug discovery pipeline for identifying potential drug candidates w...
Source: Molecules - October 28, 2022 Category: Chemistry Authors: Olha Ovchynnykova Karina Kapusta Natalia Sizochenko Kostyantyn M. Sukhyy Wojciech Kolodziejczyk Glake A. Hill Julia Saloni Tags: Article Source Type: research