Pyridine compounds with antimicrobial and antiviral activities
In the context of the new life-threatening COVID-19 pandemic caused by the SARS-CoV-2
virus, finding new antiviral and antimicrobial compounds is a priority in current research …
virus, finding new antiviral and antimicrobial compounds is a priority in current research …
Applications of density functional theory in COVID-19 drug modeling
The rapidly evolving Coronavirus 2019 (COVID-19) pandemic has led to millions of deaths
around the world, highlighting the pressing need to develop effective antiviral …
around the world, highlighting the pressing need to develop effective antiviral …
Synthesis, molecular docking, and dynamic simulation targeting main protease (Mpro) of new, Thiazole clubbed pyridine scaffolds as potential COVID-19 inhibitors
Many biological activities of pyridine and thiazole derivatives have been reported, including
antiviral activity and, more recently, as COVID-19 inhibitors. Thus, in this paper, we …
antiviral activity and, more recently, as COVID-19 inhibitors. Thus, in this paper, we …
Methodology-centered review of molecular modeling, simulation, and prediction of SARS-CoV-2
Despite tremendous efforts in the past two years, our understanding of severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …
Synthesis, spectroscopic, topological, hirshfeld surface analysis, and anti-covid-19 molecular docking investigation of isopropyl 1-benzoyl-4-(benzoyloxy)-2, 6 …
A Ramalingam, M Kuppusamy, S Sambandam… - Heliyon, 2022 - cell.com
Abstract Isopropyl 1-benzoyl-4-(benzoyloxy)-2, 6-diphenyl-1, 2, 5, 6-tetrahydropyridine-3-
carboxylate (IDPC) was synthesized and characterized via spectroscopic (FT-IR and NMR) …
carboxylate (IDPC) was synthesized and characterized via spectroscopic (FT-IR and NMR) …
Strengths and weaknesses of docking simulations in the SARS-CoV-2 era: the main protease (Mpro) case study
The scientific community is working against the clock to arrive at therapeutic interventions to
treat patients with COVID-19. Among the strategies for drug discovery, virtual screening …
treat patients with COVID-19. Among the strategies for drug discovery, virtual screening …
Chemical Profiling and Biological Properties of Essential Oils of Lavandula stoechas L. Collected from Three Moroccan Sites: In Vitro and In Silico Investigations
The aim of this study was the determination of the chemical compounds of Lavandula
stoechas essential oil from Aknol (LSEOA), Khenifra (LSEOK), and Beni Mellal (LSEOB) …
stoechas essential oil from Aknol (LSEOA), Khenifra (LSEOK), and Beni Mellal (LSEOB) …
Mechanisms of proteolytic enzymes and their inhibition in QM/MM studies
B Elsässer, P Goettig - International Journal of Molecular Sciences, 2021 - mdpi.com
Experimental evidence for enzymatic mechanisms is often scarce, and in many cases
inadvertently biased by the employed methods. Thus, apparently contradictory model …
inadvertently biased by the employed methods. Thus, apparently contradictory model …
Synthesis, molecular modeling Insights, and anticancer assessment of novel polyfunctionalized Pyridine congeners
The present study describes synthesizing a novel series of polyfunctionalized pyridine
congeners 1–18 and assessed for cytotoxic efficacies versus HCT-116, MCF-7, and HepG-2 …
congeners 1–18 and assessed for cytotoxic efficacies versus HCT-116, MCF-7, and HepG-2 …
Computer-Aided Strategy on 5-(Substituted Benzylidene) Thiazolidine-2, 4-Diones to Develop New and Potent PTP1B Inhibitors: QSAR Modeling, Molecular Docking …
A set of 5-(substituted benzylidene) thiazolidine-2, 4-dione derivatives was explored to study
the main structural requirement for the design of protein tyrosine phosphatase 1B (PTP1B) …
the main structural requirement for the design of protein tyrosine phosphatase 1B (PTP1B) …