Litcius/Paper detail

Molecular docking, binding mode analysis, molecular dynamics, and prediction of ADMET/toxicity properties of selective potential antiviral agents against SARS-CoV-2 main protease: an effort toward drug repurposing to combat COVID-19

Himanshu Rai, Atanu Barik, Yash Pal Singh, Akhil Suresh, Lovejit Singh, Gourav Singh, Usha Y. Nayak, Vikash Kumar Dubey, Gyan Modi

2021Molecular Diversity61 citationsDOIOpen Access PDF

Topics & Concepts

Docking (animal)AutoDockChemistryMolecular dynamicsProteaseStereochemistryDrug discoveryActive siteCombinatorial chemistryComputational biologyBiochemistryEnzymeComputational chemistryBiologyIn silicoGeneNursingMedicineComputational Drug Discovery MethodsPharmacological Effects of Natural CompoundsSynthesis and biological activity