The goal of this work was to use spectroscopic analysis and molecular docking investigations to examine the diabetic effect of phytocompounds derived from Cressa cretica Linn. Methods: 2-Isopropyl-4-(1-methyl-dodeca-2,4-dienyloxy)-benzene-1,3,5-triol (Compound CN-01) and 11-Methyl-dodeca-2,4,6,8,10-pentenoic acid 2,3-dihydroxy-5-methyl-phenyl ester (Compound CN-02) were obtained in pure form from a coarse powder of the complete plant of C. cretica. The target protein's three-dimensional structure was retrieved from the Protein Data Bank (www.rcsb.org), and the ligand files CN-01 and CN-02 were converted to MDL Molfile (V2000) format using Chem Sketch 2017.2.1. Because these files couldn't be directly used in AutoDock 4.0 tools, they had to be converted to PDB files using an open babel tool. Spectroscopic investigation yielded compounds, which were then screened using AutoDock 4.0 techniques. An existing phytochemical from the plant C. cretica, CN-01 and CN-02, had the greatest fitness docking score and hence potentially be an effective antidiabetic medication, according to a docking research. Conclusion: Based on molecular docking research, we found that the receptor (glycogen phosphorylase protein) holds a promising lead target formation against diabetes (minimum hydrogen bond length and maximum docked score). As a result, these molecules can be employed effectively as medications to treat diabetes, as indicated by docking scores.
Author(s) Details
Dr. Sangeeta Rani
Department of Pharmacognosy, S.D. College of Pharmacy and Vocational Studies, Muzaffarnagar, Uttar Pradesh, India.
Dr. Kavita Gahlot
Department of Pharmacognosy, IFTM University, Moradabad, Uttar Pradesh, India.
Dr. Arvind Kumar
Department of Pharmaceutical Chemistry and Drug Design, S.D. College of Pharmacy and Vocational Studies, Muzaffarnagar, Uttar Pradesh, India.
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