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

Published: 27 December 2023| Version 1 | DOI: 10.17632/2kd3hph7cd.1
David Oke,
, Adesoji Olanrewaju,


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.


Steps to reproduce

ChemSketch was used for drawing compounds, Spartan '14 software was used for optimization of compounds, Autodock Vina command tool was used for docking while Discovery Studio was used for treatment of ligand and enzymes as well as location of binding sites.


Bowen University


Computational Chemistry