Andrographolide as a potential inhibitor of SARS-CoV-2 main protease: an in silico approach
Sukanth Kumar Enmozhi, Kavitha Raja, Irudhayasamy Sebastine, Jerrine Joseph
Abstract
studies such as molecular docking, target analysis, toxicity prediction and ADME prediction. Andrographolide was docked successfully in the binding site of SARS-CoV-2 Mpro. Computational approaches also predicts this molecule to have good solubility, pharmacodynamics property and target accuracy. This molecule also obeys Lipinski's rule, which makes it a promising compound to pursue further biochemical and cell based assays to explore its potential for use against COVID-19.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
AndrographolideIn silicoLipinski's rule of fiveAndrographis paniculataADMEPharmacologyDrug discoveryDrug repositioningComputational biologyDocking (animal)Protease inhibitor (pharmacology)DrugMedicineVirologyChemistryBiologyBioinformaticsVirusViral loadBiochemistryGeneNursingAlternative medicinePathologyAntiretroviral therapyAndrographolide Research and ApplicationsToxin Mechanisms and ImmunotoxinsPARP inhibition in cancer therapy