Background: Due to the biological importance of the benzoxazole derivatives, some 1- (benzo[d]oxazol-2-yl)-3,5-diphenyl-formazans 4a-f were synthesized and screened for in-silico studies and in-vitro antibacterial activity. Methods: The benzo[d]oxazole-2-thiol (1) was prepared by reacting with 2-aminophenol and carbon disulfide in the presence of alcoholic potassium hydroxide. Then 2-hydrazinylbenzo[d] oxazole (2) was synthesized from the reaction of compound 1 with hydrazine hydrate in the presence of alcohol. Compound 2 was reacted with aromatic aldehydes to give Schiff base, 2-(2- benzylidene-hydrazinyl)benzo[d]oxazole derivatives 3a-f. The title compounds, formazan derivatives 4a-f, were prepared by a reaction of benzene diazonium chloride. All compounds were confirmed by their physical data, FTIR, 1H-NMR, and 13CNMR spectral data. All the prepared title compounds were screened for in-silico studies and in-vitro antibacterial activity on various microbial strains. Results: Molecular docking against the 4URO receptor demonstrated that molecule 4c showed a maximum dock score of (-) 8.0 kcal/mol. MD simulation data reflected the stable ligand-receptor interaction. As per MM/PBSA analysis, the maximum free binding energy of (-) 58.831 kJ/mol was exhibited by 4c. DFT calculation data confirmed that most of the molecules were soft molecules with electrophilic nature. Conclusion: The synthesized molecules were validated using molecular docking, MD simulation, MMPBSA analysis, and DFT calculation. Among all the molecules, 4c showed maximum activity. The activity profile of the synthesized molecules against tested micro-organisms was found to be 4c>4b>4a>4e>4f>4d.

中文翻译：

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1-(苯并[d]恶唑-2-基)-3,5-二苯基甲臜衍生物的计算研究和抗菌活性


背景：由于苯并恶唑衍生物的生物学重要性，一些 1-(苯并[d]恶唑-2-基)-3,5-二苯基-甲臜 4a-f 被合成并筛选用于计算机研究和体外研究抗菌活性。方法：在氢氧化钾醇存在下，与2-氨基苯酚和二硫化碳反应，制备苯并[d]恶唑-2-硫醇(1)。然后化合物1与水合肼在醇存在下反应合成2-肼基苯并[d]恶唑(2)。化合物2与芳香醛反应得到席夫碱2-(2-亚苄基-肼基)苯并[d]恶唑衍生物3a-f。标题化合物，甲臜衍生物4a-f，是通过氯化重氮苯的反应制备的。所有化合物均通过其物理数据、FTIR、1H-NMR 和 13CNMR 光谱数据得到证实。对所有制备的标题化合物进行了计算机模拟研究和对各种微生物菌株的体外抗菌活性的筛选。结果：针对 4URO 受体的分子对接表明，分子 4c 的最大对接分数为 (-) 8.0 kcal/mol。 MD模拟数据反映了稳定的配体-受体相互作用。根据 MM/PBSA 分析，4c 的最大自由结合能为 (-) 58.831 kJ/mol。 DFT计算数据证实大部分分子是具有亲电性质的软分子。结论：通过分子对接、MD模拟、MMPBSA分析和DFT计算对合成的分子进行了验证。在所有分子中，4c 显示出最大的活性。发现合成分子针对测试微生物的活性分布为4c>4b>4a>4e>4f>4d。