Chemical Papers ( IF 2.2 ) Pub Date : 2021-04-27 , DOI: 10.1007/s11696-021-01659-y Y. Sheena Mary , Y. Shyma Mary , Ozlem Temiz-Arpaci , Rohitash Yadav , Ismail Celik
Spectroscopic, DFT, and SERS studies of antimicrobial bioactive 2-(p-bromophenyl)-5-(2-(4-(p-chlorophenyl)piperazine-1-yl)acetamido)benzoxazole (BCAB) have been reported. Very large changes are seen wavenumbers in Raman and SERS. Variations in modes may be due to surface π-electron interactions and means, the BACB is inclined with respect to the metal surface. Theoretical molecular geometry optimization parameters, wavenumbers, frontier molecular orbitals, and molecular electrostatic potential surface have been calculated using density functional theory. The docked ligand forms a stable complex with SOCS-2 and can be BCAB may be an anti-cancerous drug. According to RMSD, RMSF, and Rg analysis, BACB and SOCS-2 protein form a stable and stable interaction.
中文翻译:
苯并恶唑衍生物的 DFT、对接、MD 模拟和振动光谱与 SERS 分析:一种抗癌药物
已经报道了抗菌生物活性 2-(对溴苯基)-5-(2-(4-(对氯苯基)哌嗪-1-基)乙酰氨基)苯并恶唑 (BCAB) 的光谱、DFT 和 SERS 研究。在拉曼和 SERS 中可以看到非常大的波数变化。模式的变化可能是由于表面 π-电子相互作用和手段,BACB 相对于金属表面倾斜。使用密度泛函理论计算了理论分子几何优化参数、波数、前沿分子轨道和分子静电势面。对接的配体与 SOCS-2 形成稳定的复合物,BCAB 可能是一种抗癌药物。根据RMSD、RMSF和Rg分析,BACB与SOCS-2蛋白形成稳定稳定的相互作用。