Experimental and in silico study demonstrates green synthesis and high DHODH affinity of novel bis-heterocycles, highlighting their potential as anticancer drug candidates.
p-Aminobenzoic acid chitosan/CuONPs (ACs/CuONPs) composites, developed using chitosan (Cs) and its grafted form (ACs), proved to be efficient, eco-friendly catalysts for synthesizing novel bisthiazole and bisthiadiazole derivatives. These composites offered advantages such as enhanced surface area, thermal stability, and high yields under mild reaction conditions, outperforming traditional TEA. Their robustness was evident in their reusability over multiple cycles with minimal loss of efficiency. The bisthiazole and bisthiadiazole derivatives were synthesized using ultrasonic irradiation and characterized by IR, 1H-NMR, 13C-NMR, and MS. Docking studies highlighted strong binding affinities with human dihydroorotate dehydrogenase (DHODH), with compounds 11b, 7c, 7a, 7d, and 7e exhibiting the highest scores. In silico ADMET analysis confirmed favorable pharmacokinetic profiles, supporting their potential as lead therapeutic agents. In conclusion, ACs/CuONPs composites demonstrated excellent catalytic performance and sustainability, making them valuable for developing novel heterocyclic compounds with anticancer potential.
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El-Naggar et al. (2025) studied this question.
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