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RESEARCH PRODUCT

In silico molecular investigations of pyridine N-Oxide compounds as potential inhibitors of SARS-CoV-2: 3D QSAR, molecular docking modeling, and ADMET screening

Adnane AouidateHafid AnaneSalah-eddine StiribaAdib GhalebHicham Ben El AyouchiaMohammed Aarjane

subject

Quantitative structure–activity relationship2019-20 coronavirus outbreakCoronavirus disease 2019 (COVID-19)PyridinesvirusesIn silicoSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)030303 biophysicsQuantitative Structure-Activity Relationshipmedicine.disease_causeAntiviral Agents03 medical and health sciencesStructural BiologymedicineHumansProtease InhibitorsMolecular BiologyCoronavirus0303 health sciencesSARS-CoV-2ChemistryDrug discoveryCOVID-19virus diseasesGeneral Medicinerespiratory systembiochemical phenomena metabolism and nutritionVirologyrespiratory tract diseasesMolecular Docking Simulation

description

The new coronavirus SARS-CoV-2 virus is causing a severe pneumonia in human, provoking the serious outbreak epidemic CoV-2. Since its appearance in Wuhan, China on December 2019, CoV-2 becomes the biggest challenge the world is facing today, including the discovery of antiviral drug for SARS-CoV-2. In this study, the potential inhibitory of a class of human SARS inhibitors, namely pyridine N-oxide derivatives, against CoV-2 was addressed by quantitative structure-activity relationship 3 D-QSAR. The reliable CoMSIA developed model of 110 pyridine N-oxide based-antiviral compounds, showed Q

yearjournalcountryeditionlanguage
2020-08-17Journal of Biomolecular Structure and Dynamics
https://doi.org/10.1080/07391102.2020.1808530