Abstract
Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV2) is responsible for the global COVID-19 pandemic and millions of deaths worldwide. In December 2020, a new alpha strain of SARS-CoV2 was identified in the United Kingdom. It was referred to as VUI 202012/01 (Alpha strain modelled under investigation, 2020, month 12, number 01). The interaction between spike protein and ACE2 receptor is a prerequisite for entering virion into the host cell. The present study is focussed on the spike protein of the SARS-COV 2, involving the comparison of binding affinity of new alpha strain modelled spike with previous strain spike (PDB ID:7DDN) using in silico molecular docking, dynamics and simulation studies. The molecular docking studies of the alpha strain modelled spike protein confirmed its higher affinity for the ACE2 receptor than the spike protein of the dominant strain. Similar computational approaches have also been used to investigate the potency of FDA approved drugs from the ZINC Database against the spike protein of new alpha strain modelled and old ones. The drug molecules which showed strong affinity for both the spike proteins are then subjected to ADME analysis. The overall binding energy of Conivaptan (-107.503 kJ/mol) and Trosec (-94.029 kJ/mol) is indicative of their strong binding affinities, well supported by interactions with critical residues.
【저자키워드】 Drug repurposing, COVID-19 pandemic, molecular docking, SARS-CoV2 spike protein, Alpha strain modelled, Molecular dynamics and simulation, 【초록키워드】 SARS-CoV2, ACE2 receptor, in silico, coronavirus 2, FDA approved drug, ADME, binding affinity, Spike protein, binding energy, death, Alpha, respiratory, United Kingdom, Critical, Interaction, Analysis, host cell, binding affinities, conivaptan, Molecular docking study, residues, simulation studies, virion, higher affinity, dominant, PDB, responsible, supported, the spike protein, computational approach, 【제목키워드】 SARS-CoV2, variant, drug, B.1.1.7, Alpha, Simulation study,