Tehran University of Medical Sciences Acta Biochimica Iranica 0001-5261 2 1 2024 03 22 11 21 Mudassir Alam Department of Zoology, Aligarh Muslim University, Aligarh, India. 202002 Kashif Abbas Department of Zoology, Aligarh Muslim University, Aligarh, India. 202002 Bharat Chaudhary Department of Zoology, Aligarh Muslim University, Aligarh, India. 202002 Sana Asif Department of Zoology, Aligarh Muslim University, Aligarh, India. 202002 Ali Asgar Balti Department of Biochemistry, Aligarh Muslim University, Aligarh, India. 202002 2024 05 22 Poly (ADP-ribose) polymerase (PARP) inhibitors have emerged as promising agents in cancer prevention due to their ability to target DNA repair machinery of cancerous cells. PARP enzymes repair single-strand DNA breaks through the base excision repair pathway. In cancer cells, particularly those with deficiencies in homologous recombination, PARP aids in DNA repair pathways and promote cancer cell survival. PARP inhibitors suppress the enzyme function and thus induce apoptosis in cancerous cells.  Phytochemicals, bioactive compounds derived from plants, have gained increasing attention for their potential role in cancer prevention and treatment. We have investigated selected phytochemicals such as cinnamaldehyde, baicalein, curcumin, galangin, ellagic acid, resveratrol, pinocembrin, genistein, quercetin, and apigenin against PARP. The assessment of selected phytochemicals, including baicalein, galangin, ellagic acid, genistein, and apigenin, reveals promising attributes through various computational analyses. Specifically, these compounds exhibit favorable docking scores, indicating strong binding affinity to their target molecules. Molecular dynamic simulation for 10 nanosecond was performed to validate the findings. Moreover, their potential as PARP inhibitors suggests a plausible role in inhibiting DNA repair mechanisms, an essential aspect of cancer therapy. These compounds were found to exert PARP inhibition through direct interference with enzymatic activity or modulation of PARP expression. This targeted investigation underscores the potential of these phytochemicals as PARP inhibitors contributing to the advancement of precision cancer therapeutics. https://abi.tums.ac.ir/index.php/abi/article/view/84 https://abi.tums.ac.ir/index.php/abi/article/download/84/46