In Silico Molecular Docking, Synthesis, and Preliminary Pharmacological assessment of of New γ-Aminobutyric Acid - NSAIDs Conjugates as Potential Anti-Inflammatory and Antimicrobial Agents

Abstract

Although long-term use of non-steroidal anti-inflammatory drugs (NSAIDs) is associated with gastrointestinal and cardiovascular problems, NSAIDs are frequently used to treat pain and inflammation. In order to create novel GABA-NSAID conjugates, this study investigated γ-aminobutyric acid (GABA, C₄H₄NO₂) as a biologically active carrier. The target compounds were synthesized by esterification, conjugation with NSAIDs, and Schiff base formation. IR and ¹H-NMR spectroscopy analyses were used to confirm the synthesized derivatives' structures. These GABA-NSAID conjugates' binding affinities to COX-1, COX-2, and microbial target proteins were evaluated through computational molecular docking studies, indicating their potential for dual anti-inflammatory and antimicrobial functionality. Compared to conventional NSAIDs, these derivatives may have better anti-inflammatory effects and a better safety profile, according to preliminary pharmacological analyses.