Diterpenes as PTP1B Inhibitors for the Treatment of Diabetes Mellitus 2 and Obesity: An in-depth Literature Review and Computational Study
DOI:
https://doi.org/10.71193/jmct.20250006Keywords:
Diterpenes, PTP1B inhibitors, Diabetes mellitus, Molecular dockingAbstract
Protein tyrosine phosphatase 1B (PTP1B) negatively regulates insulin signaling pathways, reducing sensitivity to the enzyme and making it a promising therapeutic target for type 2 diabetes mellitus (DM2) and obesity treatment. This study aims to identify diterpenoids from natural sources as potential drug candidates for DM2 and obesity by inhibiting the PTP1B enzyme, evaluating drug-receptor interactions, and assessing pharmacokinetics through computational studies and literature review. A total of 96 diterpenes were analyzed for potential interactions and binding affinity with the PTP1B enzyme. The literature review utilized different electronic databases. Molecular docking was conducted to estimate binding affinities against PTP1B (PDB ID: 7LFO) and drug-receptor interactions and receptor-active sites were also examined. Physicochemical properties, drug-likeness, and pharmacokinetics of selected diterpenoids were predicted using SwissADME and ADMETlab 2.0 tools. Results showed IC50 values of selected diterpenes ranging from 0.90 ± 0.06 to 80.40 ± 0.60 µM, with the control oleanolic acid (OA) showing 4.71 ± 0.16 µM. In computational studies, compound 15 exhibited the highest binding affinity (–8.5 kcal/mol) toward PTP1B. Other compounds, including 17, 72, 27, 86, 85, 89, 91, 42, 43, 73, 90, 39, 51, 53, 20, 62, 67, 68, and 63, demonstrated elevated binding affinities of –8, –7.9, –7.8, –7.7, –7.7, –7.7, –7.6, –7.6, –7.6, –7.6, –7.5, –7.5, –7.5, –7.4, –7.4, –7.4, –7.4, and –7.4 kcal/mol respectively, where OA expressed binding energies of –7.7 kcal/mol.
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The supplementary files associated with this study are publicly available in the Zenodo repository under the DOI: https://doi.org/10.5281/zenodo.15164047.
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Copyright (c) 2025 Md Shimul Bhuia, Raihan Chowdhury, Tamanna Khatun, Salehin Sheikh (Author)
This work is licensed under a Creative Commons Attribution 4.0 International License.
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