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Original Research

Online Publishing Date:
25 / 03 / 2024

 


Molecular docking study on procyanidin derivatives as natural dipeptidyl peptidase-IV inhibitors in the treatment of Type 2 diabetes mellitus

Geetha R, Aishwarya K, Iyanar Kannan.


Abstract
Background: Dipeptidyl peptidase IV (DPP-IV) is a multifunctional enzyme responsible for splitting the incretin hormone, which favors the release of insulin from the pancreatic beta cells. DPP-IV inhibitors prevent the degradation of incretins by the DPP-IV enzyme and are useful for the treatment of Type 2 diabetes. Procyanidins obtained from natural sources are polymers of catechin and epicatechin, which act as efficient intestinal DPP-IV inhibitors.

Aims and Objectives: The study aimed to perform molecular docking of procyanidin and its derivatives with human DPP-IV to determine its binding efficacy and absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties.

Materials and Methods: The three-dimensional structure of human DPP IV was obtained from the RCSB - protein database. A total of 200 ligand derivatives of procyanidin were generated by the software ACD/ChemSketch. Initial quick docking (rough) was done using the software iGEMDOCK v2.0. The ones with the least binding energy were selected, and accurate docking was done in AutoDock 4.0 software. ADMET properties were analyzed using the Swiss ADME online tool.

Results: Among the three ligands, 6-azido-2-(3, 4-dihydroxyphenyl)-4-[2-(3, 4-dihydroxyphenyl)-3, 5, 7-trihydroxy-3, 4-dihydro-2H-1-benzopyran-8-y1]-3, 4-dihydro-2H-1-benzopyran-3, 5, 7-triol has excellent binding energy with good ADMET properties.

Conclusion: Using the molecular docking method in this study has led to the unveiling of a new natural DPP. IV inhibitor. This compound can be used as an effective drug candidate for treating type 2 diabetes mellitus.

Key words: Dipeptidyl Peptidase - IV; Molecular Docking; Procyanidin; Diabetes Mellitus


 
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Pubmed Style

R G, K A, Kannan I. Molecular docking study on procyanidin derivatives as natural dipeptidyl peptidase-IV inhibitors in the treatment of Type 2 diabetes mellitus. Natl J Physiol Pharm Pharmacol. 2024; 14(4): 728-735. doi:10.5455/njppp.2024.14.02097202419032024

Web Style

R G, K A, Kannan I. Molecular docking study on procyanidin derivatives as natural dipeptidyl peptidase-IV inhibitors in the treatment of Type 2 diabetes mellitus. https://www.njppp.com/?mno=192658 [Access: April 03, 2024]. doi:10.5455/njppp.2024.14.02097202419032024

AMA (American Medical Association) Style

R G, K A, Kannan I. Molecular docking study on procyanidin derivatives as natural dipeptidyl peptidase-IV inhibitors in the treatment of Type 2 diabetes mellitus. Natl J Physiol Pharm Pharmacol. 2024; 14(4): 728-735. doi:10.5455/njppp.2024.14.02097202419032024


Vancouver/ICMJE Style

R G, K A, Kannan I. Molecular docking study on procyanidin derivatives as natural dipeptidyl peptidase-IV inhibitors in the treatment of Type 2 diabetes mellitus. Natl J Physiol Pharm Pharmacol. (2024), [cited April 03, 2024]; 14(4): 728-735. doi:10.5455/njppp.2024.14.02097202419032024


Harvard Style

R, G., K, . A. & Kannan, . I. (2024) Molecular docking study on procyanidin derivatives as natural dipeptidyl peptidase-IV inhibitors in the treatment of Type 2 diabetes mellitus. Natl J Physiol Pharm Pharmacol, 14 (4), 728-735. doi:10.5455/njppp.2024.14.02097202419032024


Turabian Style

R, Geetha, Aishwarya K, and Iyanar Kannan. 2024. Molecular docking study on procyanidin derivatives as natural dipeptidyl peptidase-IV inhibitors in the treatment of Type 2 diabetes mellitus. National Journal of Physiology, Pharmacy and Pharmacology, 14 (4), 728-735. doi:10.5455/njppp.2024.14.02097202419032024


Chicago Style

R, Geetha, Aishwarya K, and Iyanar Kannan. "Molecular docking study on procyanidin derivatives as natural dipeptidyl peptidase-IV inhibitors in the treatment of Type 2 diabetes mellitus." National Journal of Physiology, Pharmacy and Pharmacology 14 (2024), 728-735. doi:10.5455/njppp.2024.14.02097202419032024


MLA (The Modern Language Association) Style

R, Geetha, Aishwarya K, and Iyanar Kannan. "Molecular docking study on procyanidin derivatives as natural dipeptidyl peptidase-IV inhibitors in the treatment of Type 2 diabetes mellitus." National Journal of Physiology, Pharmacy and Pharmacology 14.4 (2024), 728-735. Print. doi:10.5455/njppp.2024.14.02097202419032024


APA (American Psychological Association) Style

R, G., K, . A. & Kannan, . I. (2024) Molecular docking study on procyanidin derivatives as natural dipeptidyl peptidase-IV inhibitors in the treatment of Type 2 diabetes mellitus. National Journal of Physiology, Pharmacy and Pharmacology, 14 (4), 728-735. doi:10.5455/njppp.2024.14.02097202419032024


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