Silico Analyses of Antioxidant-Related Compounds on Selected Medicinal Plant Cordia macleodii Enzyme-Based Targets

Abstract

Silico Analyses of Antioxidant-Related Compounds on Selected Medicinal Plant Cordia macleodii Enzyme-Based Targets A great number of medicinal plants phytochemicals are reported as good anti-oxidant from several studies. However, their modes of action are still not known properly. The lack of molecular studies could be considered an impediment for studies seeking to improve anti-oxidant-based drug design. The present computational study allows us to make important observations about the molecular details of the binding modes of a set of anti-oxidant against Cordia macleodii secondary metabolites drug-enzyme targets Super oxide dismutase, Catalase, Glutathione peroxidase. Through molecular docking it was found that two Cordia phytocompounds are promising leads for the anti-oxidant enzymes binding with active metal site domain, and exhibited better affinity towards active site pocket binding. In addition, the affinity values were collected by principal component analysis and drug-likeness properties were checked to identify the strongest-docking phytochemicals. The results are an excellent starting point for future studies of structural optimization of this kind of compounds.