Ginger ring compounds as an inhibitor of spike binding protein of alpha, beta, gamma and delta variants of SARS-CoV-2: An in-silico study

The available drugs against coronavirus disease 2019 (COVOD-19), caused by severe acute respiratory syndrome 2 (SARS-CoV-2), are limited. This study aimed to identify ginger-derived compounds that might neutralize SARS-CoV-2 and prevent its entry into host cells. Ring of ginger were screened spike (S) protein alpha, beta, gamma, delta variants SARS-CoV-2. S FASTA sequence was retrieved from Global Initiative on Sharing Avian Influenza Data(GISAID) converted “.pdb” format using Open Babel tool. A total 306 identified through food phyto-databases. Out those, 38 ring subjected docking analysis CB Dock online program which implies AutoDock Vina for docking. score recorded, reflects the affinity between ligands receptors. Further, Protein Ligand Interaction Profiler (PLIP) detecting type interaction ligand-receptor used. SwissADME used compute druglikeness parameters pharmacokinetics characteristics. Furthermore, energy minimization performed Swiss PDB Viewer (SPDBV) after recorded. Molecular dynamic simulation find stability protein-ligand complex root-mean-square deviation (RMSD) as well fluctuation (RMSF) calculated recorded myPresto v5.0. Our suggested 17 out very likely bind Seventeen showed high binding with RMSD parallel monomer. These computer-aided predictions give an insight possibility potential anti-SARS-CoV-2 worthy in vitro investigations.