Theoretical investigation of a thiazole carboxamide derivative and its interactions with tribbles pseudokinase

Title

Theoretical investigation of a thiazole carboxamide derivative and its interactions with tribbles pseudokinase

Creator

Abhijith, R.; Datta, Riya

Description

In this work, we present the computational investigations of a thiazole carboxamide derivative encompassing density functional theory, topological analyses and in-silico biological studies. Beginning with geometry optimization, DFT studies included frontier molecular orbital and theoretical electronic spectra analyses, polarizability and hyperpolarizability studies and thermodynamic studies via frequency calculations. All calculations were modelled in five solvents using IEFPCM solvation model. Detailed insights into the electronic structure of the molecule were obtained by topological analyses. Biological assessment included generation of drug-likeness and pharmacokinetic descriptors using online tools and molecular docking. Docking of the molecule in Tribbles pseudokinase targets 5CEK and 5CEM revealed a binding energy of ?6.93 kcal/mol and ?6.46 kcal/mol respectively with a corresponding inhibition constant of 8.26 and 18.50 ?M. 2025 Elsevier B.V.

Source

Journal of Molecular Liquids;Volume;435;Issue;;Article No.;128172;

Date

01-01-2025

Publisher

Elsevier B.V.

Subject

ADMET; Density Functional Theory; Electron localization function; Localized orbital locator; Molecular docking; Ramachandran plot

Coverage

Abhijith R., Department of Chemistry, Christ University, Hosur Road, Bengaluru, 560029, India; Datta R., Department of Chemistry, Christ University, Hosur Road, Bengaluru, 560029, India

Rights

Restricted Access; Hardcopy may be available in the library

Relation

ISSN: 1677322; CODEN: JMLID

Format

online

Language

English

Type

Article

Identifier

https://doi.org/10.1016/j.molliq.2025.128172

https://www.scopus.com/pages/publications/105011146285?origin=resultslist