Computational analysis on Cuminum cyminum compounds against aldose reductase as anti-diabetic agents
نویسندگان
چکیده
Various proteins play important roles in diabetes and a number of plants have been tested for their efficacy in modulating diabetes. Of all the proteins, we selected aloes reductase enzyme to analyze few plant compounds computationally for their efficacy towards protein inhibition. A total of 85 compounds from different parts of a plant, Cuminum cyminum were studied. Analysis was conducted using Molegro Virtual Docker software as docking program and the molecules drawn in ISIS Draw software are energy minimized using cosmic optimize 3D module of Tsar (Tools for structure activity relationships) software. Before docking plant compounds, software validation was performed and found that the co-crystallized ligand was within 2.0 A°. Further, docking and re-scoring of top ten compounds with GOLD, AutoDock vina, eHiTS, PatchDock and MEDock followed by rank-sum technique revealed high binding affinity of compound Apigetrin. Keywords—Computer Science, Computer Application, Computer Aided Drug Design, type 2 Diabetes, Docking, GOLD, Molegro, aldose reductase
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