COMPUTATIONAL STUDY OF BUTYL AND NAPHTHYL AMINE DERIVATIVE OF PERYLENE DIIMIDES TARGETTING TELOMERASE ENZYME FOR ANTICANCER ACTIVITY

Abstract

Objective: Telomeres are protective caps present at the end of the chromosomes and it contains genetic information. From the literature survey, we selected perylene diimides which interact with the telomerase enzyme and possess anticancer activity. Telomestatin a macrocyclic chemical compound that inhibits telomerase activity as well it induces the formation of G-Quadruplex structures in the telomeric region. The main objective of the study was to find the binding affinity of butyl and naphthyl amine derivative of perylene ligands targeting telomerase enzyme for anticancer activity. Telomerase enzyme is responsible for maintaining the length of telomeres and keeping the chromosomes intact longer. Telomeres will become increasingly common with age. Perylene diimides and its derivatives show good biological activity and also in vitro studies possess efficient anticancer agent. The butyl and naphthyl amine derivatives are screened by computational techniques to study regarding binding energy and ligand interactions with respect to the targets.Methods: Butyl and naphthyl amine derivative of perylene diimides is drawn using Accelrys Draw. The structures are retrieved from the previous study. The structures are converted to pdb formats using Discovery Studio Visualizer 4.1. The study was to investigate the binding energy values of butyl and naphthyl amine derivatives of perylene diimides. Auto Dock 4.2 was used to dock the ligand with the targets. The target selected for docking was 3CE5 and 4B18. The results are visualized by Discovery Studio Visualizer 4.1. The results are compared with the standard drug N,N’-bis-(2-(1- piperidino)ethyl)-3,4,9,10-perylene tetracarboxylic acid diimide (PIPER).Results: From the results, butylamine derivative of perylene diimide possesses good binding energy when compared with standard drug PIPER. This result shows that the butylamine will be effective for anticancer therapy. In future, in vivo studies of butylamine derivative of perylene diimide will be carried out.