Synthesis, characterization, in silico anti-ovarian cancer activity and quantum chemical calculations of 3-β-(2-(6-methoxynaphthalene-2yl)propionoxy)-stigmast-5-en

Abstract

The current research work incorporates the synthesis, spectroscopic analysis, in silico studies to evaluate anti-ovarian cancer potential and theoretical studies of 3-β-(2-(6 methoxynaphthalene-2yl)propionoxy)-stigmast-5-en (2). Synthesis of compound 2 was carried out by conjugating β-sitosterol (1) with Naproxen through highly efficient Steglich esterification. The structure elucidation of the synthesised compound was done using ¹H NMR, IR and UV as well as mass spectrometry. Anti-ovarian cancer potential of the compound 2 was evaluated using its interaction with the ovarian cancer protein 2UZR (binding energy (ΔG) of -6.0 Kcal/mole) with the help of molecular docking studies. Topological parameters were analyzed by "Atom in molecule" AIM theory. High value of first hyper polarizability, (β_o = , of compound 2 indicates that it can be utilised as ideal material for NLO applications.