Synthesis, molecular docking, and binding Gibbs free energy calculation of β-nitrostyrene derivatives: Potential inhibitors of SARS-CoV-2 3CL protease
Zejun Jia, Xiao-wei Lan, Kui Lu, Xuan Meng, Wen-jie Jing, Shiru Jia, Kai Zhao, Yujie Dai
Topics & Concepts
ChemistryDocking (animal)StereochemistryProtein Data Bank (RCSB PDB)Gibbs free energyLigand (biochemistry)Hydrogen bondReceptorBiochemistryMoleculeOrganic chemistryMedicineQuantum mechanicsPhysicsNursingComputational Drug Discovery MethodsSynthesis and biological activityPhenothiazines and Benzothiazines Synthesis and Activities