Exploring the Staphylococcus aureus Gyrase Complex and Human Topoisomerase: Potential Target for Molecular Docking and Biological Studies with Substituted Polychloroaniline.

Abstract

This paper targets the nuclease activity of polymeric chemical compounds toward bacterial genomic DNA and also elucidates their probable drug-like properties against the enzymes bacterial gyrase complex and human topoisomerase. Poly-o-chloroaniline, poly-m-chloroaniline, and poly-o,m-chloroaniline were synthesized by a chemical oxidation method. The structure of the polymers was characterized by the powder X-ray diffraction pattern, which suggested the ordered structure of the polymer, where the parallel and perpendicular periodicities of the polymeric chain were arranged systematically. The molecular transition of polymers was determined by a UV-visible spectrum study. A polymeric arrangement of the molecule can be seen in scanning electron microscopy (SEM) images. Among the three polymers chosen for the biological study and molecular docking studies, poly-m-chloroaniline showed more affinity to bind against both the selected targets (HT IIIb TB and SAGS) in comparison to the ortho- and ortho-meta substituents of polyaniline. The biophysical interaction analysis is in line with molecular docking, which shows that poly-m-chloroaniline forms many different categories of interactions and binds very strongly with the selected targets. The synthesized and tested molecules have potential nuclease activity, which is well aligned with molecular docking studies against the bacterial gyrase complex and human topoisomerase.