In silico Comparison of Ocimum Kilimandscharicum Biomolecules as Novel Drug Targets for Diabetes

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Smita Narwal , Supriya Agnihotri, Gurvirender Singh

Abstract

The goal of this study was to trace out apparent antidiabetic potential of different phytoconstituents of Ocimum kilimandscharicum. The study was also anticipated to establish a link between certain phytoconstituents and 4 receptors playing vital role in development of diabetes, using in silico procedures. All the phytoconstituents of Ocimum kilimandscharicum reported till date were screened for ADMET parameters. Selected phytoconstituents were further explored for their antidiabetic potential by molecular docking carried using Molegro virtual docker. Four PDB’s including 1IR3, 1US0, 5NN6 and 2QV4 were appraised in the study for Insulin receptor, Aldose Reductase, Alpha amylase and Alpha glucose respectively. Out of total 54 phytoconstituents of Ocimum kilimandscharicum, 24 were selected on the basis of ADMET profile. 9 phytoconstituents reflected comparative MolDock score and higher number of hydrogen bonding in contrast to internal ligands and selected standard drugs. These compounds include Fisetin, Galuteolin, Lithospermic Acid, Rosmarinic acid, Rutin, Vanillic Acid, Turkesterone, Apigenin and Quercetin.  The entire study gives understanding of the molecular relationship of the phytoconstituents with selected receptors which was found to be even better than the standard drugs available in the market and hence leads us to say that plant presumably has antidiabetic potential.

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