Abstract

SYNTHESIS AND MOLECULAR DOCKING STUDY OF NOVEL COMPOUND

Anurag Agrawal and Richa Kothari*

ABSTRACT

A novel synthesis of 3-{(2E)-2-[1-(4-chlorophenyl) ethylidene] hydrazinyl}-N-(4-methylphenyl)-3-oxopropanamide was carried out by the condensation of thiosemicarbazide hydrochloride with substituted carbohydrazone and well characterized by various physico-chemical techniques like elemental analysis, TLC, melting point, FT-IR, H1NMR, and electronic spectral data. The molecular docking study was also carried out into the active site of estrogen receptors (ERα and ERβ) downloaded through RCSB (PDB ID: 1XP1 and 3OLS respectively). The compound exhibited good binding affinities on ERα and ERβ (-9.6 kcal/mol and -9.1 kcal/mol respectively) and those were comparable with standard drug Tamoxifen. Molecular docking study suggests that particular compound may have significant anticancer activity.

Keywords: Anticancer activity, Estrogen receptor, Molecular docking studies, Substituted carbohydrazone, Thiosemicarbazide.