Research Projects

This project aims to develop a multi-target ligand against Alzheimer's disease using donepezil and rivastigmine. The ligand will be designed using fragment-based drug design and in silico screening to identify potent anti-Alzheimer agents. The ligand will be synthesized and evaluated for physicochemical properties, biological activity inhibition, cell viability, and neuroprotective effect. The project will contribute to ongoing research for Alzheimer's disease and provide a platform for designing novel selective dual inhibitors for effective treatment.

Molecular docking studies were conducted on designed compounds using Maestro1.11, allowing molecules to dock with crystal structures of AChE and MAO-B. Common amino acids exhibited significant interactions with the compounds, forming both conventional and non-conventional bonds. Binding free energy calculations and ADME prediction were performed using computational techniques like MMGBSA/MMPBSA. Highly scored compounds were selected for Molecular Dynamics Simulation studies to examine their thermodynamic behavior and stability of protein-ligand complexes. Synthesis, purification, and characterization of synthesized compounds were carried out using various spectroscopic techniques. In vitro/in vitro studies were conducted to validate the compounds' properties.