Shan Mingli
Zibo Vocational Institute, Zibo255000, China.
Key Laboratory of Marine Chemistry Theory and Technology, Ministry of Education, Ocean University of China, Qingdao266100, China.
ACS Omega. 2022 Nov 1;7(45):41575-41580. doi: 10.1021/acsomega.2c05438. eCollection 2022 Nov 15.
In the present study, (3,5-benzamide-2,4-dihydroxyphenyl)(phenyl) methanone (UV-CB) was synthesized and investigated as an ultraviolet (UV) absorber and a bacteriostatic agent. The optimized geometry, energy levels, charges, and UV electronic absorption bands of UV-CB in the singlet were calculated by density functional theory (DFT) calculations. The quantum chemical method was used to investigate the geometry and natural bond orbital (NBO) parameters. And the computational studies indicated that the intramolecular hydrogen bond (IMHB) was formed between the 2,4-dihydroxybenzophenone (UV-C) group and the -(hydroxymethyl)benzamide (NBA) group, which was beneficial to the stability after the combination. The results of the minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) tests illustrated that UV-CB is a promising antibacterial agent. The successful synthesis of UV-CB with anti-UV performance and antibacterial ability evidences that DFT calculation is an available approach to design and analyze novel compounds.
在本研究中，合成了（3,5-苯甲酰胺基-2,4-二羟基苯基）（苯基）甲酮（UV-CB），并将其作为紫外线（UV）吸收剂和抑菌剂进行研究。通过密度泛函理论（DFT）计算，计算了UV-CB单重态的优化几何结构、能级、电荷和UV电子吸收带。采用量子化学方法研究了其几何结构和自然键轨道（NBO）参数。计算研究表明，在2,4-二羟基二苯甲酮（UV-C）基团和-（羟甲基）苯甲酰胺（NBA）基团之间形成了分子内氢键（IMHB），这有利于结合后的稳定性。最低抑菌浓度（MIC）和最低杀菌浓度（MBC）测试结果表明，UV-CB是一种有前景的抗菌剂。成功合成具有抗紫外线性能和抗菌能力的UV-CB证明了DFT计算是设计和分析新型化合物的一种有效方法。
