Leucoefdin a potential inhibitor against SARS CoV-2 M <sup>pro</sup>
Amit Singh, Abha Mishra
Abstract
complex on molecular dynamic simulation showed initial fluctuations in RMSD plot for a certain period and attained equilibrium which remained stable during entire simulation for 150 ns. RMSF of protein showed less secondary structure fluctuations and a greater number of H-bond formation with Leucoefdin during 150 ns simulation. Post simulation MMGBSA analysis showed binding energy of -45.98 Kcal/mol. These findings indicated the potential of Leucoefdin as lead compound in R&D for drug discovery and development against SARS CoV-2.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
ChemistryMolecular dynamicsHydrogen bondProteaseDocking (animal)Ligand (biochemistry)StereochemistryBinding energyDarunavirCrystallographyEnzymeMoleculeComputational chemistryHuman immunodeficiency virus (HIV)BiochemistryReceptorBiologyOrganic chemistryPhysicsViral loadNursingNuclear physicsImmunologyMedicineAntiretroviral therapyComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchDiverse Scientific Research Studies