Structure Elucidation and Computational Studies of the Thiazole Derivative Against SARS-CoV-2 Virus: Insights from XRD, DFT, Molecular Docking, and Molecular Dynamics Simulation DOI

Karthik Venkatesh,

Ravi Singh K.,

T.N. Lohith

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1322, P. 140550 - 140550

Published: Oct. 31, 2024

Language: Английский

In-silico studies of 3-tert-butyl-7-[2-phenyl ethenyl]-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4] triazin-4-one as a Potential SARS-CoV-2 Inhibitor: Insights from an experimental and computational approach DOI

Manasa Chandramouli,

T.N. Lohith,

B.H. Gayathri

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: 1330, P. 141356 - 141356

Published: Feb. 21, 2025

Language: Английский

Citations

1
UNVEILING NOVEL THIADIAZOLO-ANNULATED AZEPINE HYBRIDS AS PEPTIDE DEFORMYLASE INHIBITOR: DFT, MOLECULAR DOCKING AND ADMET STUDIES DOI
Khushboo Bhardwaj, Shivangi Jaiswal,

Annu Bhardwaj

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142105 - 142105

Published: March 1, 2025

Language: Английский

Citations

1
Structural elucidation, Hirshfeld surface analysis, DFT, and molecular docking studies of puckered compound: (6aS,12aR)-9-bromo-7,7-dimethyl-6a,7,12,12a-tetrahydro-6H,13H-thiochromeno[3′,4′:5,6]thiopyrano[4,3-b]quinoline DOI
Anindita Bhattacharjee,

Subramanya Gopal Hegde,

Abdul Majeed Kurumbala

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142135 - 142135

Published: April 1, 2025

Language: Английский

Citations

0
Structure Elucidation and Computational Studies of the Thiazole Derivative Against SARS-CoV-2 Virus: Insights from XRD, DFT, Molecular Docking, and Molecular Dynamics Simulation DOI

Karthik Venkatesh,

Ravi Singh K.,

T.N. Lohith

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1322, P. 140550 - 140550

Published: Oct. 31, 2024

Language: Английский

Citations

3