A series of potential biological active substituted thiadiazoles 5a-j and oxadiazoles 6a-j were obtained via a multistep synthesis sequence with a simple and convenient approach by beginning with the substituted benzoic acids 1a–j. The structures of the synthesized compounds were confirmed by IR, ¹H NMR, and mass spectral data. Besides, the synthesized compounds were tested for antimicrobial and antioxidant activities with standard drugs. The results designated that among the series 5a-j and 6a-j, compounds 5b and 6b exhibited promising antimicrobial activity. In contrast, compounds 5h and 6i have shown encouraging antioxidant activity. Molecular docking studies have also been performed to screen the antimicrobial and antioxidant activities of the synthesized compounds against human protein targets lanosterol 14α- demethylase (CYP51) and peroxiredoxin 5 (PRDX5), respectively. Among all the compounds 5b and 6b exhibited the most significant affinity score against CYP51. Further, compounds 5h and 6i showed the best significant hydrogen bonds at the active site of PRDX5.

通过多步合成序列，从取代苯甲酸1a – j开始，采用简单便捷的方法，获得了一系列潜在的生物活性取代的噻二唑5a-j和恶二唑6a- j。通过IR，¹ H NMR和质谱数据确认了合成化合物的结构。此外，用标准药物测试了合成化合物的抗微生物和抗氧化活性。结果表明，在系列5a-j和6a-j中，化合物5b和6b显示出有希望的抗菌活性。相反，化合物5h和6i显示出令人鼓舞的抗氧化活性。还进行了分子对接研究，以筛选合成的化合物分别对人蛋白质靶标羊毛甾醇14α-脱甲基酶（CYP51）和过氧化物酶5（PRDX5）的抗菌和抗氧化活性。在所有化合物中，化合物5b和6b对CYP51的亲和力得分最高。此外，化合物5h和6i在PRDX5的活性位点显示出最佳的显着氢键。