Research design, evaluation, and in vitro assessment of N'-(thiophene-2-carbonyl) pyridine-4-carbohydrazide as a biological agent

• Published in: Journal of molecular structure 2025-02, Vol.1322, p.140310, Article 140310
• Main Authors: Ranganathan, Kalidoss, Subramaniyan, Magesh, Kamatchi, T., Shreedevi, S.
• Format: Article
• Language: English
• Subjects: Anti-diabetic; Anti-inflammatory; Molecular docking study; N’-(thiophene-2-carbonyl) pyridine-4-carbohydrazide compound (TPCPC); Toxicity Estimation Software Tool (T.E.S.T) test
• ISSN: 0022-2860
• DOI: 10.1016/j.molstruc.2024.140310

•Synthesis and characterisation of TPCPC, a previously unknown chemical by combination of thiophene-2-carboxylic acid and pyridine-4-carbohydrazide.•TPCPC showed greater anti-inflammatory and antidiabetic effects.•Density functional theory (DFT)-based frontier molecular orbital study focused on TPCPC's stability and reactivity.•Analysis of molecular electrostatic potential, ELF&LOL, and Mulliken charges distribution.•Toxicity Estimation Software Tool (T.E.S.T.) used to predict oral rat LD50. The study addresses the synthesis and characterisation of the chemical N'-(thiophene-2-carbonyl) pyridine-4-carbohydrazide (TPCPC), which was created by mixing thiophene-2-carboxylic acid with pyridine-4-carbohydrazide. The reaction was catalyzed using N,N'-tetramethyluronium tetrafluoroborate (TBTU). Various spectroscopy approaches were utilized to characterize the chemical. TPCPC demonstrated considerable biological activity, with stronger anti-inflammatory effects than diclofenac sodium and more efficient antidiabetic actions than acarbose. Computational study, notably molecular docking, found many hydrogen-bonding interactions with α-amylase and favorable interactions involving prostaglandin h2 synthase-1 and cyclooxygenase-2, supporting possible medical uses. Density Functional Theory (DFT)-based frontier molecular orbital study results focused on TPCPC's stability and reactivity. The electrical characteristics and binding sites of the molecule were further investigated through molecular electrostatic potential, ELF&LOL, and Mulliken charges distribution. The oral rat LD50 for TPCPC was also predicted using the Toxicity Estimation Software Tool (T.E.S.T.). This comprehensive study enhances our understanding of TPCPC's unique features and potential uses in various domains. [Display omitted]