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In Silico evaluation of harmane & palmarin as a-Glucosidase inhibitors: Hope for the discovery of anti-hyperglycemic compounds
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| Author:
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HARDEEP SINGH TULI, GURPREET KAUR BHATIA, SHIVANI SOOD, PRIYA DEBNATH, SUSHIL KUMAR UPADHYAY, PARDEEP KUMAR, AJINKYA G. NENE, JAYANT KUMAR, SANDEEP PUNIA, SHIVANGI TALWAR, PRIYA YADAV
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| Abstract:
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Objective: Diabetes mellitus is known to bring many complications including organ failure to the patients. Hence it has been essential to focus on discovery of noven drugs for the prevention of this dreadful disease. Present study is designed to investigate the a-glucosidase inhibitory activity of harmane & palmarin by using computational tools.
Methods: Two plant based metabolites (harmane & palmarin) were chosen as ligands to dock with the a-glucosidase protein. The structure of receptor was extracted from Protein data bank, and ligands were prepared by using chem-sketch. Ligands and receptor were docked using PyRx docking tool and best suited binding sites were identified.
Results: Molecular docking studies revealed the promising potential of harmane and palmarin to interact with glucosidase protein structure with a minimum binding energy of -5.8 and -6.8 kcal respectively.
Conclusion: results have concluded that these two selected ligands may be utilize in near future to inhibit the activity of glucosidase enzyme and to prevent diabetic implications.
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| Keyword:
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Molecular docking, phytochemicals, energy minimizations, glucosidase, diabetes
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| EOI:
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| DOI:
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https://doi.org/10.31838/ijpr/2020.SP1.176
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| Download:
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