Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Faculty Publications Article Faculty Publications -Articles Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Creator An entity primarily responsible for making the resource Abhijith, R.; Datta, Riya Title A name given to the resource Theoretical investigation of a thiazole carboxamide derivative and its interactions with tribbles pseudokinase Date A point or period of time associated with an event in the lifecycle of the resource 01-01-2025 Source A related resource from which the described resource is derived Journal of Molecular Liquids;Volume;435;Issue;;Article No.;128172; Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1016/j.molliq.2025.128172" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.molliq.2025.128172</a> <br /><br /><a href="https://www.scopus.com/pages/publications/105011146285?origin=resultslist" target="_blank" rel="noreferrer noopener">https://www.scopus.com/pages/publications/105011146285?origin=resultslist</a> Coverage The spatial or temporal topic of the resource, the spatial applicability of the resource, or the jurisdiction under which the resource is relevant Abhijith R., Department of Chemistry, Christ University, Hosur Road, Bengaluru, 560029, India; Datta R., Department of Chemistry, Christ University, Hosur Road, Bengaluru, 560029, India Description An account of the resource 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. Subject The topic of the resource ADMET; Density Functional Theory; Electron localization function; Localized orbital locator; Molecular docking; Ramachandran plot Publisher An entity responsible for making the resource available Elsevier B.V. Relation A related resource ISSN: 1677322; CODEN: JMLID Language A language of the resource English Type The nature or genre of the resource Article Rights Information about rights held in and over the resource Restricted Access; Hardcopy may be available in the library Format The file format, physical medium, or dimensions of the resource online