In-silico Screening of Synthetic Inhibitors for Human Poly (Adp-ribose) Polymerase 2 Enzyme Using Patch Dock Software for Ovarian Cancer Therapy
Aim: This research deals with the identification of drug synthetic inhibitors docked with PARP enzyme by In silico screening using patch Dock for targeted ovarian cancer. Materials and methods: The sample size (N= 51) preparation is of two-dimensional structures for 50 synthetic compounds and a reference compound (Rucaparib) that were retrieved and collected from the NCBI-PubChem compound database. The ligand molecule was prepared using the LigPrep wizard of the Schrödinger suite. Patch Dock software was used to conduct a molecular docking study of PARP with plant-derived compounds. This program uses an algorithm to generate output complexes based on biomolecule shape complementarity. The best poses were analyzed for non-covalent interaction using PLIP and discovery studio visualizer. Results: Molecular docking analysis revealed (Lyngabyabelline, Sansalvamide, Dolastatin, Beta-carotene, Butulinic) from Plant derived could bind PARP protein with higher affinity, ability to competitively inhibit PARP as a stable drug candidate in comparison with Rucaparib and also show similar residue interaction patterns when compared with other PARP inhibitors that would report an affirmative prognostic factor. Conclusion: The identified inhibitor complexes from plant derived synthetic molecules are expected to bind with PARP protein with better efficiency in comparison with Rucaparib, hence they can be further considered for in vivo and in vitro analysis.