Curcumin to inhibit binding of spike glycoprotein to ACE2 receptors: computational modelling, simulations, and ADMET studies to explore curcuminoids against novel SARS-CoV-2 targets
Dhivya Shanmugarajan, Prabitha Prabhakaran, B. R. Prashantha Kumar, B. Suresh
Abstract
properties towards SARS-CoV-2 target proteins by homology modelling, ADME, drug-likeness, toxicity predictions, docking molecular dynamics simulations and MM-PBSA free energy estimation. Among the curcuminoids docked to the receptor binding domain of SARS-CoV-2 spike glycoprotein, the keto and enol forms of curcumin form strong hydrogen bond interactions with ACE2 binding residues Q493, T501, Y505, Y489 and Q498. Molecular dynamics simulations, free energy binding and interaction energy validated the interaction and stability of the docked keto and enol forms of curcumin.
Topics & Concepts
Docking (animal)Molecular dynamicsCurcuminIn silicoComputational biologyVirtual screeningChemistryHomology modelingBiochemistryBinding siteADMEDrug discoveryBiologyBiophysicsEnzymeIn vitroComputational chemistryGeneMedicineNursingComputational Drug Discovery MethodsCurcumin's Biomedical ApplicationsSARS-CoV-2 and COVID-19 Research