Yilmaz Engin, Çukurovali Alaaddin
Faculty of Science and Literature, Chemistry Departmant, Bitlis Eren University, 13000, Bitlis, Türkiye.
Faculty of Science, Firat University, 23119, Elazig, Türkiye.
J Fluoresc. 2025 Sep 2. doi: 10.1007/s10895-025-04450-4.
In this study, 4-(2,4-difluorophenyl)-2-(2-(3-(trifluoromethyl)benzylidene)hydrazinyl)thiazole (FBHT) was synthesized and characterized with IR, H NMR, C NMR and F NMR spectroscopic methods. FBHT was optimized using Gaussian 09 software. Fukui parameters of FBHT were calculated using atomic charges obtained from the optimization file calculated from Gaussian 09 program. 6RKB file downloaded from the protein databank site was used for biological activity. 6RKB file is the crystal structure of human monoamine oxidase. Binding sites between FBHT and 6RKB were identified using the PyRx software. Molecular dynamics calculations were performed to determine the stapyrbility of the binding between FBHT and 6RKB. The gromacs 2025 package program was used in molecular dynamics calculations. SwissADME server was used for theoretical ADMET calculations. The binding energy of FBHT to 6RKB was calculated as -11 kcal/mol by molecular docking. According to the RMSD, H bond parameters, it was theoretically shown that FBHT can show activity on MAO-B.
在本研究中，合成了4-(2,4-二氟苯基)-2-(2-(3-(三氟甲基)亚苄基)肼基)噻唑(FBHT)，并采用红外光谱、氢核磁共振、碳核磁共振和氟核磁共振光谱方法对其进行了表征。使用高斯09软件对FBHT进行了优化。利用从高斯09程序计算得到的优化文件中的原子电荷计算了FBHT的福井参数。从蛋白质数据库网站下载的6RKB文件用于生物活性研究。6RKB文件是人类单胺氧化酶的晶体结构。使用PyRx软件确定了FBHT与6RKB之间的结合位点。进行分子动力学计算以确定FBHT与6RKB之间结合的稳定性。分子动力学计算中使用了gromacs 2025软件包程序。使用SwissADME服务器进行理论ADMET计算。通过分子对接计算得出FBHT与6RKB的结合能为-11千卡/摩尔。根据均方根偏差、氢键参数，从理论上表明FBHT对单胺氧化酶B具有活性。
