Silico Analyses of Antioxidant-Related Compounds on Selected Medicinal Plant Cordia macleodii Enzyme-Based Targets
Mohammad Nadeem Khan *
School of Studies in Biotechnology, Bastar University, Jagdalpur (C.G.) 494001, Chhattisgarh, India
Jennifer Qureshi
School of Studies in Biotechnology, Bastar University, Jagdalpur (C.G.) 494001, Chhattisgarh, India
Hena Kaushar
School of Studies in Biotechnology, Bastar University, Jagdalpur (C.G.) 494001, Chhattisgarh, India
Nitesh Pusham
School of Studies in Biotechnology, Bastar University, Jagdalpur (C.G.) 494001, Chhattisgarh, India
*Author to whom correspondence should be addressed.
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.
Keywords: Anti-oxidant enzymes, In-Silico, molecular docking, Phytocompounds