Identification of potential inhibitors of SARS-CoV-2 main protease and spike receptor from 10 important spices through structure-based virtual screening and molecular dynamic study
Debanjan Sen, Pradip Debnath, Bimal Debnath, Samhita Bhaumik, Sudhan Debnath
Abstract
- spike receptor complexes showed stability throughout the simulation time. The ADME values also supported the drug-like nature of the selected hits. These nine compounds are available in onion, garlic, ginger, peppermint, chili and fenugreek. All the spices are edible and might be used as home remedies against COVID-19 after proper biological evaluation.
Topics & Concepts
Virtual screeningAutoDockProteaseDocking (animal)Computational biologyADMEChemistrySevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Drug discoveryPharmacologyCoronavirus disease 2019 (COVID-19)DrugIn silicoBiochemistryBiologyEnzymeMedicineVeterinary medicineInfectious disease (medical specialty)DiseasePathologyGeneComputational Drug Discovery MethodsPiperaceae Chemical and Biological StudiesDiverse Scientific Research Studies