<i>In silico</i> screening and covalent binding of phytochemicals of <i>Ocimum sanctum</i> against SARS-CoV-2 (COVID 19) main protease
Pranab Kishor Mohapatra, Kumar Sambhav Chopdar, Ganesh Chandra Dash, Abhay Kumar Mohanty, Mukesh Kumar Raval
Abstract
) -19.19 kcal/mol by GBSA method and covalent binding energy -24.23 kcal/mol. Further experimental validations are required to establish the theoretical findings.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
In silicoProteaseCoronavirusChemistryEnzymeCovalent bondBiochemistryDrug discoveryDocking (animal)VirologyPharmacologyBiologyCoronavirus disease 2019 (COVID-19)MedicineInfectious disease (medical specialty)DiseaseOrganic chemistryVeterinary medicinePathologyGeneComputational Drug Discovery MethodsPhytochemicals and Medicinal PlantsSARS-CoV-2 and COVID-19 Research