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Spectroscopic, Quantum Chemical, Docking, and Simulation Studies of a Benzothiazole-Based Derivative With Anti-Breast
N Siva Jyothi1, J Senthil Kumar2, Abdelatif Messaoudi3
1Department of Physics, Periyar Maniammai Institute of Science and Technology, Thanjavur, India.
Chemistry & Biodiversity
|February 3, 2026
Summary
This study investigates 2-(benzothiazolylthio)acetic acid (BTA) as a potential breast cancer treatment. Computational and experimental methods show BTA has anticancer activity comparable to anastrozole.
Area of Science:
- Materials Science
- Computational Chemistry
- Pharmacology
Background:
- 2-(benzothiazolylthio)acetic acid (BTA) is a compound with potential biological activity.
- Understanding its structural, electronic, and biological properties is crucial for therapeutic development.
Purpose of the Study:
- To comprehensively investigate the spectroscopic, theoretical, and pharmacological properties of BTA.
- To evaluate BTA's potential as an anti-breast cancer agent.
Main Methods:
- Experimental characterization using FT-IR, FT-Raman, XRD, and UV-Vis spectroscopy.
- Quantum chemical calculations (DFT/B3LYP/6-311++G(d,p)), TD-DFT, NBO, Hirshfeld surface analysis, and molecular docking.
- In vitro cytotoxicity assays on MCF-7 breast cancer cells and ADMET predictions.
Main Results:
- Experimental and simulated data confirmed the molecular structure of BTA.
- Electronic structure analysis revealed charge distributions and reactive sites.
- BTA demonstrated significant binding affinities to breast cancer proteins and favorable pharmacokinetic profiles.
- Cytotoxicity assays showed BTA has an IC50 of 14.15 µg/mL against MCF-7 cells.
Conclusions:
- BTA exhibits promising anticancer activity against breast cancer, supported by integrated experimental and computational findings.
- BTA shows potential as a therapeutic candidate comparable to anastrozole.
- Further research into BTA for breast cancer treatment is warranted.
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