Dataset on Analysis of Biological Activity of Sulfamide Derivatives as Antimicrobial Agents: An Insilico approach

The sulfamides derivatives were modeled using Spartan ‘14 and the basis set used was 6-31G*. The atoms present in the compounds were put under investigation. In addition to optimization, UV/Vis spectrometer, IR, NMR predicted properties obtained were analyzed and interpreted. Two amino acids with PDB IDs: 7p2m and 5hua were obtained from protein data bank and treated accordingly. The ligands were optimized and docked into the binding location of the receptors using Spartan ’14 software. The acquired outputs were stated and interpreted.本研究采用斯派坦‘14（Spartan ‘14）软件对磺胺衍生物进行建模，所使用的基组为6-31G*基组。针对化合物中包含的所有原子开展了研究分析。除结构优化外，本研究还对预测得到的紫外-可见（UV/Vis）光谱、红外（IR）光谱以及核磁共振（NMR）相关性质进行了分析与解读。从蛋白质数据库（Protein Data Bank, PDB）中获取了两个PDB编号分别为7p2m和5hua的氨基酸，并对其进行了相应处理。采用斯派坦‘14软件对配体进行结构优化，并将其对接至受体的结合位点处。对所得计算结果进行了整理与解读。