Rapid prediction of possible inhibitors for SARS-CoV-2 main protease using docking and FPL simulations
Phạm Minh Quân, Khanh B. Vu, T. Ngoc Han Pham, Le Thi Thuy Huong, Linh Tran, Nguyễn Thanh Tùng, Van V. Vu, Trung Hai Nguyen, Sơn Tùng Ngô
Abstract
A combination of Autodock Vina and FPL calculations suggested that <italic>periandrin V</italic> , <italic>penimocycline</italic> , <italic>cis-p-Coumaroylcorosolic acid</italic> , <italic>glycyrrhizin</italic> , and <italic>uralsaponin B</italic> are able to bind well to SARS-CoV-2 Mpro.
Topics & Concepts
Docking (animal)ProteaseSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Coronavirus disease 2019 (COVID-19)Computational biologyComputer scienceChemistryVirologyBiologyMedicineBiochemistryEnzymeInfectious disease (medical specialty)Internal medicineVeterinary medicineDiseaseComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchSynthesis and biological activity