Comprehensive Analysis of a Chalcone Derivative as an Anticancer Agent: Structural, Spectroscopic, DFT-Based Computational, Electrochemical, and Pharmacological Investigations

Chalcone derivatives with intriguing optical and electrochemical properties have been synthesized and systematically studied for their potential as anticancer agents. This article, insights strategically synthesis followed by their spectroscopic, computational, electrochemical, and biological studies of 3-(naphthalen-3-yl)-1-phenylprop-2-en-1-one (3NPEO). The absorption and emission bands witness 320-370 nm and 375–462 nm respectively. The solvatochromic effect was investigated in different solvents of various polarities with significant Stokes shifts (50–87 nm) indicating intramolecular charge transfer (ICT) in the excited state. Molar absorptivity (1.7–4.26 × 10⁴ M⁻¹ cm⁻¹) and fluorescence quantum yields (0.368–0.917) were determined, along with nonlinear optical properties in solution. Cyclic voltammeter is employed to analyze Electrochemical parameters, while quantum chemical calculations (DFT) by B3LYP/G(d,p) in chloroform confirmed promising results with experimental data. Molecular docking and dynamics simulations revealed strong interactions with the progesterone receptor enzyme, supported by structure-activity relationship (SAR) analyses. In vitro cytotoxicity assays on the MDAMB-231 cell line demonstrated moderate tumor cell inhibitory activity, with apoptosis studies confirming early and late apoptosis induction. These results suggest that the title compound holds promise as a potential anticancer agent.