The evolution of microbial resistance necessitates the development of new antimicrobial drugs that are more effective than those currently on the market. To address this problem, we have prepared a series of novel 4-(biphenyl-4-yl)-1,4-dihydropyridine and 4-(biphenyl-4-yl)pyridine derivatives via Hantzsch reaction using nine different compounds containing active methylene group. IR, NMR, and mass spectra were used to determine the structures. Using ampicillin and griseofulvin as standards, the titled compounds were investigated for their antibacterial activity against different bacteria and fungi. Compounds 1f, 1g, 2f, and 2g have the best antibacterial activity against Gram-negative bacteria (minimum inhibitory concentration = 50 μg/ml), while 1f, 1h, 2g, and 2h have high antifungal activity against Candida albicans (minimum inhibitory concentration = 100 μg/ml). To gain a better understanding of the binding process and affinity for the bacterial Staphylococcus epidermidis protein, researchers used molecular docking and molecular mechanics, as well as the generalized Born model and solvent accessibility-based binding free energy. The active compounds 1g, 1h, and 2f have good docking scores of −5.575, −5.949, and −5.234, respectively, whereas compound 2c has the greatest docking score (−6.23). The HOMO-LUMO energy gap and molecular electrostatic potential were used to evaluate the reactivity of promising compounds, which were then associated with antibacterial efficacy.

中文翻译：

---

一些 4-(联苯-4-基)-1,4-二氢吡啶和 4-(联苯-4-基)吡啶衍生物的合成、分子对接、DFT 研究和体外抗菌活性

微生物耐药性的演变需要开发比目前市场上更有效的新型抗菌药物。为了解决这个问题，我们使用九种不同的含有活性亚甲基的化合物，通过 Hantzsch 反应制备了一系列新型 4-(联苯-4-基)-1,4-二氢吡啶和 4-(联苯-4-基)吡啶衍生物。 . IR、NMR和质谱用于确定结构。使用氨苄青霉素和灰黄霉素作为标准品，研究了标题化合物对不同细菌和真菌的抗菌活性。化合物1f、1g、2f和2g对革兰氏阴性菌有最好的抗菌活性（最低抑菌浓度=50μg/ml），而1f、1h、2g、2h对白色念珠菌有很高的抗真菌活性（最低抑菌浓度=100μg/ml）。为了更好地了解细菌表皮葡萄球菌蛋白的结合过程和亲和力，研究人员使用了分子对接和分子力学，以及广义 Born 模型和基于溶剂可及性的结合自由能。活性化合物1g、1h和2f具有良好的对接分数分别为 -5.575、-5.949 和 -5.234，而化合物2c的对接分数最高（-6.23）。HOMO-LUMO能隙和分子静电势用于评估有前景的化合物的反应性，然后将其与抗菌功效相关联。