A REVIEW ON COMPUTER AIDED DRUG DESIGN OF OLAPARIB

Olaparib is an orally active anticancer drug that inhibits PARP-1 and PARP-2 enzymes, interfering with DNA repair and promoting cancer cell death. The present study focuses on the computer-aided drug design (CADD) of olaparib derivatives to evaluate their potential binding affinity, drug-likeness, pharmacokinetic properties, and toxicity. PubChem, AutoDock Vina, PyMOL, SwissADME, and ProTox-3.0 are used for molecular structure retrieval, docking, interaction visualization, ADME prediction, and toxicity assessment, respectively. QSAR analysis may also help investigate the relationship between structural modifications and biological activity. This computational approach aims to identify promising olaparib derivatives for further lead optimization and experimental evaluation.