In silico detection of potential inhibitors from vitamins and their derivatives compounds against SARS-CoV-2 main protease by using molecular docking, molecular dynamic simulation and ADMET profiling
Assia Belhassan, Samir Chtita, Hanane Zaki, Marwa Alaqarbeh, Nada Alsakhen, Firas Almohtaseb, Tahar Lakhlifi, Mohammed Bouachrıne
Topics & Concepts
ChemistryLipinski's rule of fiveDocking (animal)ProteaseIn silicoHydrogen bondMolecular dynamicsActive siteEnzymeBinding siteBiochemistryMoleculeComputational chemistryOrganic chemistryGeneNursingMedicineComputational Drug Discovery MethodsVitamin C and Antioxidants ResearchPharmacological Effects of Natural Compounds