Spectroscopic, Quantum Chemical, Docking, and Simulation Studies of a Benzothiazole‐Based Derivative With Anti‐Breast Cancer Potential

Abstract

ABSTRACT This work presents an integrated spectroscopic and theoretical investigation of 2‐(benzothiazolylthio)acetic acid (BTA). Experimental characterization was performed using FT‐IR, FT‐Raman, XRD, and UV–Vis techniques, while quantum chemical studies were carried out at the DFT/B3LYP/6‐311++G(d,p) level. The simulated XRD pattern and calculated vibrational frequencies agreed well with the experimental results, validating the molecular structure. Electronic features were explored using MEP mapping and Mulliken population analysis, which revealed charge distributions and reactive regions. UV–Vis absorption bands were examined experimentally and reproduced using TD‐DFT. NBO analysis identified intramolecular interactions supporting the molecule's bioactive potential. Hirshfeld surface analysis and fingerprint plots provided further insight into intra‐ and intermolecular contacts, while topological descriptors, including ELF, LOL, and RDG clarified bonding characteristics. Molecular docking studies against breast cancer‐related proteins revealed binding affinities ranging from −6.9 to −6.6 kcal/mol. Molecular dynamics simulations demonstrated stable ligand–protein complexes, and ADMET predictions indicated favorable pharmacokinetic and toxicity profiles. The cytotoxicity of BTA was evaluated using the MCF‐7 breast cancer cell line, yielding an IC 50 value of 14.15 µg/mL, which indicates favorable anticancer activity. Taken together, the combined spectroscopic, computational, docking, dynamics, and pharmacological findings highlight BTA as a promising anti‐breast cancer candidate, showing comparable potential to the standard drug anastrozole.