In vitro and in silico study demonstrates high structural stability and electronic reactivity in novel thiazole-based hybrids, suggesting their potential utility as antimicrobial agents.
The thiazole ring is found in many pharmaceutical and natural products. In this article, the convenient synthesis of two new hybrid molecules carrying the thiazole nucleus linked to pyrazole or pyridine rings is described. The structure of the synthesized hybrids is confirmed by spectroscopic and X-ray analysis. Using Hirshfeld analysis, the molecular packing of thiazolyl-pyrazole hybrid 2 is controlled by many weak S…S, S…C, S…H, C…N, N…H, C…C, C…H and H…H non-covalent interactions. The percentage contributions of these contacts in the molecular packing are 1.6, 0.2, 22.1, 0.7, 7.9, 0.4, 27.5, and 39.6%, respectively. DFT calculations predicted the natural atomic charges, polarity, and frontier molecular orbitals and their derived reactivity parameters.
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Al‐aizari et al. (2023) studied this question.
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