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A Review on Computer Aided Drug Design of Olaparib

Year: 2026

Type: article

Abstract: 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.

Source: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.23914985

Author: Abhina A S*1, Adhithya S Binu1, Megha Mohan1, Roshini B1, Dr. Uma Nath U2, Mrs. Athira A S3, Dr. Prasobh G R4

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Drug Discovery

Field: Pharmacology, Toxicology and Pharmaceutics

Domain: Life Sciences

SDG: Good health and well-being

Open Access status: green

OpenAlex ID: W7225143033

FWCI:

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Related to: 10