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 Tabassum, Sumaiya; Basha, A. Aathif; Govindaraju, Santhosh; Kubaib, Attar Title A name given to the resource Green synthesis, characterization, and therapeutic potential of 2-(Thiophen-2-ylmethylene)malononitrile: Insights into molecular interactions with cyclooxygenase-2 (COX-2) 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 Structure;Volume;1346;Issue;;Article No.;143186; Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1016/j.molstruc.2025.143186" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.molstruc.2025.143186</a> <br /><br /><a href="https://www.scopus.com/pages/publications/105009891188?origin=resultslist" target="_blank" rel="noreferrer noopener">https://www.scopus.com/pages/publications/105009891188?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 Tabassum S., Department of Chemistry, Surana College - Autonomous, South End Road, Karnataka, Bengaluru, 560004, India; Basha A.A., Department of Physics, Islamiah College (Autonomous), Tamilnadu, Vaniyambadi, 635752, India, Department of Physics, KNS Institute of Technology, Karnataka, Bangalore, 560 064, India; Govindaraju S., Department of Sciences and Humanities, Christ University, Mysore Road, Karnataka, Bengaluru, 560074, India; Kubaib A., Department of Chemistry, Islamiah College (Autonomous), Tamilnadu, Vaniyambadi, 635752, India Description An account of the resource A novel bioactive molecule, 2-(thiophen-2-ylmethylene)malononitrile, was synthesized via a green chemistry approach using thiophene-2-carbaldehyde and malononitrile under sonication in ethanol. The compound was characterized by UV-visible, H NMR, C NMR, HR-MS spectroscopy, and single-crystal XRD techniques, confirming its structural integrity. Computational studies revealed its chemical reactivity, including molecular electrostatic potential (MEP), Mulliken charges, and frontier molecular orbitals (FMO). At the same time, time-dependent DFT (TD-DFT) highlighted key electronic transitions across diverse solvents. Advanced analyses, such as Hirshfeld surface mapping and electron localization functions, identified critical intermolecular interactions involving H?N, N?H, and C?H contacts. Molecular docking with Cyclooxygenase-2 (COX-2, PDB ID: 6 2j) revealed strong binding affinity, further supported by molecular dynamics simulations demonstrating complex stability through RMSD, Rg, SASA, and hydrogen bond evaluations. The compound's anti-inflammatory potential was validated in vivo using a carrageenan-induced paw oedema model in rats, showing comparable efficacy to standard drugs. This study highlights the sustainable synthesis and therapeutic promise of 2-(thiophen-2-ylmethylene)malononitrile for pharmaceutical applications. 2025 Elsevier B.V. Subject The topic of the resource Cyclooxygenase-2; In vitro study; Molecular dynamics simulation; Spectroscopic characterization; Topological and Hirshfeld surface analysis Publisher An entity responsible for making the resource available Elsevier B.V. Relation A related resource ISSN: 222860; CODEN: JMOSB 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