In silico validation of potent phytochemical orientin as inhibitor of SARS-CoV-2 spike and host cell receptor GRP78 binding
Arijit Bhowmik, Souradeep Biswas, Subhadip Hajra, Prosenjit Saha
Abstract
docking and molecular dynamics simulation results indicate the binding of Orientin in the overlapping residues of GRP78 binding region of SARS-CoV-2 spike model and SARS-CoV-2 spike model binding region of GRP78 substrate-binding domain. Therefore, the results included in this research work provide a strong possibility of using Orientin as a promising precautionary or therapeutic measure for COVID-19.
Topics & Concepts
RepurposingPhytochemicalPharmacologyDrug repositioningDocking (animal)BiologyIn silicoOrientinVitexinComputational biologyMedicineDrugGeneticsFlavonoidBiochemistryVeterinary medicineGeneAntioxidantEcologyComputational Drug Discovery MethodsMedicinal Plants and NeuroprotectionAndrographolide Research and Applications