Computational Investigation using DFT approach and Molecular docking analysis of 2-(4-methoxyphenyl)benzo[d]thiazole

Mridula Guin; Kodipura P. Sukrutha; Kamakshi Sharma; Paratpar Sarkar; Roopa R A; Maralinganadoddi P. Sadashiva; Kuppalli R. Kiran

Research Article

Year 2026, Volume: 10 Issue: 1, 1 - 16

Mridula Guin Kodipura P. Sukrutha Kamakshi Sharma Paratpar Sarkar Roopa R A , Maralinganadoddi P. Sadashiva Kuppalli R. Kiran

Abstract

References

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Computational Investigation using DFT approach and Molecular docking analysis of 2-(4-methoxyphenyl)benzo[d]thiazole

Year 2026, Volume: 10 Issue: 1, 1 - 16

Mridula Guin Kodipura P. Sukrutha Kamakshi Sharma Paratpar Sarkar Roopa R A , Maralinganadoddi P. Sadashiva Kuppalli R. Kiran

Abstract

The electronic structure of the 2-(4-methoxyphenyl)benzo[d]thiazole was simulated using DFT calculations at B3LYP/ 6-311++G** level. Theoretically calculated structural parameters are in good match with the experimentally reported parameters. Molecular reactivity and stability of the complex has been assessed through frontier molecular orbital analysis and also through evaluation of molecular electrostatic potential (MEP). Further, the intermolecular contacts of the complex are analysed through Hirshfeld surface analysis and finger print plots. Further, the drug likeness and ADMET properties of the compound is analyzed to determine its potential bioactivity. ADMET studies confirms non toxic behaviour of the compound. Molecular docking studies confirms that the molecule is stable enough to bind strongly with the two cancer receptor Metastasis factor (S100A4) and adhesion GPCR ADGRL3) and can modulate the signalling of the cancer protein that can alter the behaviour and pattern of cancer initiation in the body.

Keywords

DFT, MEP, HOMO, LUMO, Hirshfeld surface, Molecular docking

References

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There are 2 citations in total.

Details

Primary Language	English
Subjects	Physical Chemistry (Other)
Journal Section	Research Article
Authors	Mridula Guin Kodipura P. Sukrutha Kamakshi Sharma Paratpar Sarkar Roopa R A 0000-0003-1515-9965 Maralinganadoddi P. Sadashiva Kuppalli R. Kiran
Early Pub Date	May 7, 2025
Publication Date
Submission Date	August 14, 2024
Acceptance Date	January 16, 2025
Published in Issue	Year 2026 Volume: 10 Issue: 1

Cite

APA	Guin, M., Sukrutha, K. P., Sharma, K., Sarkar, P., et al. (2025). Computational Investigation using DFT approach and Molecular docking analysis of 2-(4-methoxyphenyl)benzo[d]thiazole. Turkish Computational and Theoretical Chemistry, 10(1), 1-16.
AMA	Guin M, Sukrutha KP, Sharma K, Sarkar P, R A R, Sadashiva MP, Kiran KR. Computational Investigation using DFT approach and Molecular docking analysis of 2-(4-methoxyphenyl)benzo[d]thiazole. Turkish Comp Theo Chem (TC&TC). May 2025;10(1):1-16.
Chicago	Guin, Mridula, Kodipura P. Sukrutha, Kamakshi Sharma, Paratpar Sarkar, Roopa R A, Maralinganadoddi P. Sadashiva, and Kuppalli R. Kiran. “Computational Investigation Using DFT Approach and Molecular Docking Analysis of 2-(4-methoxyphenyl)benzo[d]thiazole”. Turkish Computational and Theoretical Chemistry 10, no. 1 (May 2025): 1-16.
EndNote	Guin M, Sukrutha KP, Sharma K, Sarkar P, R A R, Sadashiva MP, Kiran KR (May 1, 2025) Computational Investigation using DFT approach and Molecular docking analysis of 2-(4-methoxyphenyl)benzo[d]thiazole. Turkish Computational and Theoretical Chemistry 10 1 1–16.
IEEE	M. Guin, K. P. Sukrutha, K. Sharma, P. Sarkar, R. R A, M. P. Sadashiva, and K. R. Kiran, “Computational Investigation using DFT approach and Molecular docking analysis of 2-(4-methoxyphenyl)benzo[d]thiazole”, Turkish Comp Theo Chem (TC&TC), vol. 10, no. 1, pp. 1–16, 2025.
ISNAD	Guin, Mridula et al. “Computational Investigation Using DFT Approach and Molecular Docking Analysis of 2-(4-methoxyphenyl)benzo[d]thiazole”. Turkish Computational and Theoretical Chemistry 10/1 (May 2025), 1-16.
JAMA	Guin M, Sukrutha KP, Sharma K, Sarkar P, R A R, Sadashiva MP, Kiran KR. Computational Investigation using DFT approach and Molecular docking analysis of 2-(4-methoxyphenyl)benzo[d]thiazole. Turkish Comp Theo Chem (TC&TC). 2025;10:1–16.
MLA	Guin, Mridula et al. “Computational Investigation Using DFT Approach and Molecular Docking Analysis of 2-(4-methoxyphenyl)benzo[d]thiazole”. Turkish Computational and Theoretical Chemistry, vol. 10, no. 1, 2025, pp. 1-16.
Vancouver	Guin M, Sukrutha KP, Sharma K, Sarkar P, R A R, Sadashiva MP, Kiran KR. Computational Investigation using DFT approach and Molecular docking analysis of 2-(4-methoxyphenyl)benzo[d]thiazole. Turkish Comp Theo Chem (TC&TC). 2025;10(1):1-16.