Synthesis, computational docking and molecular dynamics studies of a new class of spiroquinoxalinopyrrolidine embedded chromanone hybrids as potent anti-cholinesterase agents
Natarajan Arumugam, Datta Darshan V. M., Vishal Venketesh, Sai Sanwid Pradhan, Anuj Garg, Venketesh Sivaramakrishnan, Subbarao Kanchi, Sakkarapalayam M. Mahalingam
Abstract
) for BChE. These differences observed in drug binding with AChE/BChE are consistent with RMSD, RMSF, LIG plots, and FEL structural analysis. Taken together, these derivatives could be potential candidates as inhibitors of AChE and BChE.
Topics & Concepts
Docking (animal)CholinesteraseMolecular dynamicsCycloadditionChemistryCombinatorial chemistryComputational chemistryStereochemistryPharmacologyBiochemistryBiologyMedicineCatalysisNursingComputational Drug Discovery MethodsSynthesis and biological activityFree Radicals and Antioxidants