Synthesis of 2-((5-(phenylamino)-1,3,4-thiadiazol-2-yl)thio)acetic Acid and Theoretical Evaluation of Its Biological Activity

2-((5-(phenylamino)-1,3,4-thiadiazol-2-yl)thio)acetic acid exhibits a variety of biological activities. Consequently, the synthesis, structure, and biological activity of this compound were investigated. The synthetic procedure is described in detail on a step-by-step basis, with the compound's composition and structure confirmed by FTIR, UV–Vis spectroscopy, and X-ray crystallography. Additionally, pharmacokinetic and toxicological properties were predicted using the ADMETPred program. The biological potential was further evaluated through the 3DStarPred program and molecular docking studies, which revealed high affinity for the human histamine H3 receptor, suggesting a potential role as an antagonist/inverse agonist in the central nervous system. Overall, these findings indicate that the synthesised compound represents a promising candidate for further medicinal development.

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