Antiviral evaluation of hydroxyethylamine analogs: Inhibitors of SARS-CoV-2 main protease (3CLpro), a virtual screening and simulation approach
Yash Gupta, Sumit Kumar, Samantha E. Zak, Krysten A. Jones, Charu Upadhyay, Neha Sharma, Saara‐Anne Azizi, Rahul S. Kathayat, Poonam Poonam, Andrew S. Herbert, Ravi Durvasula, B.C. Dickinson, John M. Dye, Brijesh Rathi, Prakasha Kempaiah
Topics & Concepts
Virtual screeningChemistryProteaseDocking (animal)Protein Data Bank (RCSB PDB)Computational biologyLopinavirDrug discoveryVirologyHuman immunodeficiency virus (HIV)BiochemistryEnzymeBiologyViral loadAntiretroviral therapyMedicineNursingComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchProtein Structure and Dynamics