A computational approach for designing novel SARS-CoV-2 M<sup>pro</sup> inhibitors: combined QSAR, molecular docking, and molecular dynamics simulation techniques
Jianbo Tong, Ding Luo, Hai‐Yin Xu, Shuai Bian, Xi Zhang, Xuechun Xiao, Jie Wang
Abstract
The promising compound T<sub>21</sub> for treating COVID-19 at the active site of SARS-CoV-2 M<sup>pro</sup>.
Topics & Concepts
ChemistryQuantitative structure–activity relationshipMolecular dynamicsDocking (animal)Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Coronavirus disease 2019 (COVID-19)StereochemistryComputational chemistryNursingDiseasePathologyInfectious disease (medical specialty)MedicineComputational Drug Discovery MethodsSynthesis and biological activityBioactive Compounds and Antitumor Agents