Exploring the inhibitory potential of novel piperidine-derivatives against main protease (Mpro) of SARS-CoV-2: A hybrid approach consisting of molecular docking, MD simulations and MMPBSA analysis
Amina Rafique, Shabbir Muhammad, Javed Iqbal, Abdullah G. Al‐Sehemi, Mohammad Y. Alshahrani, Khurshid Ayub, Mazhar Amjad Gilani
Topics & Concepts
ChemistryMolecular dynamicsComputational chemistryHydrogen bondPiperidineDocking (animal)Lipinski's rule of fiveSolvationvan der Waals forceMoleculeStereochemistryOrganic chemistryGeneNursingBiochemistryIn silicoMedicineComputational Drug Discovery MethodsNonlinear Optical Materials ResearchSynthesis and biological activity