Discovery of New Hydroxyethylamine Analogs against 3CL <sup>pro</sup> Protein Target of SARS-CoV-2: Molecular Docking, Molecular Dynamics Simulation, and Structure–Activity Relationship Studies
Sumit Kumar, Prem P. Sharma, Uma Shankar, Dhruv Kumar, Sanjeev Kumar Joshi, Lindomar Pena, Ravi Durvasula, Amit Kumar, Prakasha Kempaiah, Poonam Poonam, Brijesh Rathi
Abstract
protein, suggesting its suitability as a strong candidate for therapeutic discovery against COVID-19.
Topics & Concepts
IndinavirDocking (animal)Virtual screeningChemistryCysteine proteasePharmacophoreDarunavirProteaseComputational biologyDrug discoveryCoronavirusSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)EnzymeCoronavirus disease 2019 (COVID-19)BiochemistryVirologyHuman immunodeficiency virus (HIV)BiologyMedicineAntiretroviral therapyViral loadInfectious disease (medical specialty)PathologyNursingDiseaseComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 Researchvaccines and immunoinformatics approaches