Abstract

Drugs are small molecules specifically designed to bind, interact, and regulate the activity of biological receptors. Receptors are proteins that bind and interact with other molecules to perform the numerous functions required for the maintenance of life. They include an immense collection of cell- surface receptors, enzymes, and other functional proteins. The role of drugs is to correct the functioning of the receptors to remedy the resulting medical condition. The process of drug discovery involves the identification of candidates, synthesis, characterization, screening, and assays for therapeutic efficacy. The methodology of Computer-Assisted Drug Design (CADD) i s to identify highly potent and specific drugs using only computational methods and structural information on the target protein. Three-dimensional molecular structure is one of the foundations of structure-based drug design. Computational molecular docking is a research technique for predicting whether one molecule will bind to another, usually a protein. Protein-ligand docking is done by modeling the interaction between protein and ligand, if the geometry of the pair is complementary and involves favorable biochemical interactions, the ligand will potentially bind the protein in vitro or in vivo. This study involves molecular docking of Acetylcholine esterase receptor with Carbonyloxycamptothecin (CPT-11) ligand which is a potential inhibitor.