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

Araştırma Makalesi

Yıl 2026, Cilt: 10 Sayı: 1, 1 - 16

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

Öz

Kaynakça

[1kdğpalsdğasşclaişslclşsacas lamx m
alsşmcşlsaöclşopmalcöşasl

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

Yıl 2026, Cilt: 10 Sayı: 1, 1 - 16

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

Öz

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.

Anahtar Kelimeler

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

Kaynakça

[1kdğpalsdğasşclaişslclşsacas lamx m
alsşmcşlsaöclşopmalcöşasl

Toplam 2 adet kaynakça vardır.

Ayrıntılar

Birincil Dil	İngilizce
Konular	Fiziksel Kimya (Diğer)
Bölüm	Research Article
Yazarlar	Mridula Guin Kodipura P. Sukrutha Kamakshi Sharma Paratpar Sarkar Roopa R A 0000-0003-1515-9965 Maralinganadoddi P. Sadashiva Kuppalli R. Kiran
Erken Görünüm Tarihi	7 Mayıs 2025
Yayımlanma Tarihi
Gönderilme Tarihi	14 Ağustos 2024
Kabul Tarihi	16 Ocak 2025
Yayımlandığı Sayı	Yıl 2026 Cilt: 10 Sayı: 1

Kaynak Göster

APA	Guin, M., Sukrutha, K. P., Sharma, K., Sarkar, P., vd. (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). Mayıs 2025;10(1):1-16.
Chicago	Guin, Mridula, Kodipura P. Sukrutha, Kamakshi Sharma, Paratpar Sarkar, Roopa R A, Maralinganadoddi P. Sadashiva, ve 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, sy. 1 (Mayıs 2025): 1-16.
EndNote	Guin M, Sukrutha KP, Sharma K, Sarkar P, R A R, Sadashiva MP, Kiran KR (01 Mayıs 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, ve 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), c. 10, sy. 1, ss. 1–16, 2025.
ISNAD	Guin, Mridula vd. “Computational Investigation Using DFT Approach and Molecular Docking Analysis of 2-(4-methoxyphenyl)benzo[d]thiazole”. Turkish Computational and Theoretical Chemistry 10/1 (Mayıs 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 vd. “Computational Investigation Using DFT Approach and Molecular Docking Analysis of 2-(4-methoxyphenyl)benzo[d]thiazole”. Turkish Computational and Theoretical Chemistry, c. 10, sy. 1, 2025, ss. 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.