Docking studies to investigate interactions of vasicine molecule with oxidative enzymes

Kumar, Priyanka Manoj; Saluja, Sonam; Pant, Mamta; Rachana; Jain, Chakresh Kumar
November 2011
Journal of Pharmacy Research;Nov2011, Vol. 4 Issue 11, p3907
Academic Journal
Vasicine, the active component of the plant, Adhatoda vasica, is well known for its in anti-inflammatory activity in various oxidatively stressed conditions. Oxidative stress is a result of increased activation of the endogenous oxidant enzymes viz. inducible nitric oxide synthase (iNOS) and myeloperoxidase (MPO). Antioxidant activity of vasicine molecule is reported in various inflammatory conditions but, till date its exact molecular targets are not known. There is a possibility that oxidant enzymes might be targeted and inhibited by vasicine and might contribute to its antioxidant activity. The focus of current study is to investigate that iNOS and MPO can be the possible molecular targets for vasicine. Vasicine was docked with two enzymes i.e iNOS and MPO separately, using different docking softwares Autodock 4, Schrodinger (Glide 5.0) and Argus Lab 4.0.1. Docking results of vasicine molecule with human iNOS and human MPO showed favorable interactions through glide scores: -7.52 and -6.52 and binding energies: -29.7 Kcal/mol and -25.2Kcal/mol, respectively. One H-bond between vasicine and Asn370 and, two H-bonds between vasicine with Arg323 were identified on the active sites of iNOS and MPO, respectively. Similar results were obtained with murine and bovine enzymes as well. The docking results in our studies are in coherence to strengthen the molecular interactions and their mechanism.


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