Abstract

INSILICO DRUG DESIGN AND MOLECULAR DOCKING STUDIES OF NOVEL PHTHALAZINE DERIVATIVES FOR ANTICANCER ACTIVITY

Aswathy J.*, Binuja S. S., Bravin D. Emmanuel and Janeera Beevi S.

Abstract

Cancer is an important cause of death globally. Every year more cancer cases and cancer death are reported over the world. In order to eradicate the serious disease, a novel phthalazine derivatives (P1-P10) were designed. By using various computational software such as ChemSketch, Molinspiration, PASS, and AdmetSAR the novel para benzaldehyde substituted phthalazine derivatives were designed. The designed compounds having required physicochemical properties, drug-likeness and obeying Lipinski rule of five were selected for molecular docking studies using Biovia discovery studio software 2018. The binding pattern and binding affinity of the novel phthalazine derivatives were determined by targeting the VEGFR-2 as the enzyme in order to rationalize their anticancer activity. Comparing the docked score of all novel series of phthalazine derivatives with a potent VEGFR-2 inhibitor (sorafenib). The phthalazine derivatives P1, P3, P4 P5, P6, P7, P8, P9, and P10 have high docked score and binding affinity than sorafenib (standard drug).

Keywords: Phthalazine, 2-[(4-oxo-3-phenyl-3,4-dihydro phthalazine-1-yl)oxy] acetohydrazide, Anti-cancer activity, VEGFR-2, Molecular docking.