Exploring new catechin derivatives as SARS-CoV-2 Mpro inhibitors from tea by molecular networking, surface plasma resonance, enzyme inhibition, induced fit docking, and metadynamics simulations
Zi Yang, Wei Wang, Yan Qi, Yi Yang, Chen‐Hui Chen, Jia‐Zheng Liu, Gang-Xiu Chu, Guan‐Hu Bao
Topics & Concepts
ChemistrySurface plasmon resonanceDocking (animal)MetadynamicsPolyphenolStereochemistryAutoDockCatechinDarunavirMolecular dynamicsBiochemistryNanoparticleComputational chemistryNanotechnologyBiologyAntiretroviral therapyMedicineGeneImmunologyAntioxidantViral loadHuman immunodeficiency virus (HIV)NursingIn silicoMaterials scienceComputational Drug Discovery MethodsTea Polyphenols and EffectsTryptophan and brain disorders