Abdelsalam, S. S., et al. (2019). The role of protein tyrosine phosphatase (PTP)-1B in cardiovascular disease and its interplay with insulin resistance. Biomolecules, 9(7), 286.

CAS  PubMed  PubMed Central  Google Scholar 

Koren, S., & Fantus, I. G. (2007). Inhibition of the protein tyrosine phosphatase PTP1B: Potential therapy for obesity, insulin resistance and type-2 diabetes mellitus (Vol. 21, pp. 621–640). Best Practice & Research Clinical Endocrinology & Metabolism. 4.

Coronell-Tovar, A., et al. (2024). Protein tyrosine phosphatase 1B (PTP1B) function, structure, and Inhibition strategies to develop antidiabetic drugs. FEBS Letters, 598(15), 1811–1838.

CAS  PubMed  Google Scholar 

Paul, A., et al. (2023). Structural and molecular insights of protein tyrosine phosphatase 1B (PTP1B) and its inhibitors as anti-diabetic agents. Journal of Molecular Structure, 1293, 136258.

CAS  Google Scholar 

Shen, R., et al. (2022). Insights into the importance of WPD-loop sequence for activity and structure in protein tyrosine phosphatases. Chemical Science, 13(45), 13524–13540.

CAS  PubMed  PubMed Central  Google Scholar 

Fuentes, F., & Arregui, C. O. (2009). Microtubule and cell contact dependency of ER-bound PTP1B localization in growth cones. Molecular Biology of the Cell, 20(6), 1878–1889.

CAS  PubMed  PubMed Central  Google Scholar 

Hernández, M. V., et al. (2006). ER-bound PTP1B is targeted to newly forming cell-matrix adhesions. Journal of Cell Science, 119(Pt 7), 1233–1243.

PubMed  Google Scholar 

Haj, F. G., et al. (2005). Liver-specific protein-tyrosine phosphatase 1B (PTP1B) re-expression alters glucose homeostasis of PTP1B-/-mice. Journal of Biological Chemistry, 280(15), 15038–15046.

CAS  PubMed  Google Scholar 

Galic, S., et al. (2005). Coordinated regulation of insulin signaling by the protein tyrosine phosphatases PTP1B and TCPTP. Molecular and Cellular Biology, 25(2), 819–829.

CAS  PubMed  PubMed Central  Google Scholar 

Zhang, Z. Y., Dodd, G. T., & Tiganis, T. (2015). Protein tyrosine phosphatases in hypothalamic insulin and leptin signaling. Trends in Pharmacological Sciences, 36(10), 661–674.

PubMed  Google Scholar 

Zabolotny, J. M., et al. (2002). PTP1B regulates leptin signal transduction in vivo. Developmental Cell, 2(4), 489–495.

CAS  PubMed  Google Scholar 

Koss, D. J., et al. (2013). Store-operated Ca2 + entry in hippocampal neurons: Regulation by protein tyrosine phosphatase PTP1B. Cell Calcium, 53(2), 125–138.

CAS  PubMed  Google Scholar 

Ali, K., & Khan, H. (2021). Fagonia indica; A review on chemical constituents, traditional uses and Pharmacological activities. Current Pharmaceutical Design, 27(22), 2648–2660.

CAS  PubMed  Google Scholar 

Ali, K., & Khan, H. (2021). Fagonia indica; A review on chemical constituents, traditional uses and Pharmacological activities. Curr Pharm Des, 27(22), 2648–2660.

CAS  PubMed  Google Scholar 

Sulieman, A. M. E., et al. (2023). Unveiling chemical, antioxidant and antibacterial properties of fagonia indica grown in the hail mountains, Saudi Arabia. Plants, 12. https://doi.org/10.3390/plants12061354

Abrar, A., et al. (2024). Mechanistic insight into the synergistic antimicrobial potential of fagonia indica burm.f. Extracts with cefixime. Saudi Pharmaceutical Journal, 32(1), 101893.

CAS  PubMed  Google Scholar 

Sulieman, A. M. E., et al. (2023). Unveiling chemical, antioxidant and antibacterial properties of fagonia indica grown in the hail mountains, Saudi Arabia. Plants, 12(6), 1354.

CAS  PubMed  PubMed Central  Google Scholar 

Alqhtani, H. A., et al. (2024). Unraveling the mechanism of carbonic anhydrase IX Inhibition by alkaloids from Ruta chalepensis: A synergistic analysis of in vitro and in Silico data. Biochemical and Biophysical Research Communications, 733, 150685.

CAS  PubMed  Google Scholar 

Alqhtani, H. A., et al. (2025). Inhibitory mechanisms of β-Glucuronidase by hibiscus syriacus phenolics: Integrating computational and experimental approaches. ChemistrySelect, 10(1), e202402984.

CAS  Google Scholar 

Alruhaimi, R. S., et al. (2024). Integrating computational modeling and experimental validation to unveil tyrosinase Inhibition mechanisms of flavonoids from alhagi graecorum. ACS Omega, 9(47), 47167–47179.

CAS  PubMed  PubMed Central  Google Scholar 

Slimani, A., et al. (2025). Phytochemical characterization and assessment of antioxidant and Anti-Alzheimer effects of Algerian Seseli tortuosum (Vol. 22, p. e202400482). Chemistry & Biodiversity. 1.

Alruhaimi, R. S., et al. (2024). Unveiling the tyrosinase inhibitory potential of phenolics from centaurium spicatum: Bridging in Silico and in vitro perspectives. Bioorganic Chemistry, 147, 107397.

CAS  PubMed  Google Scholar 

Alwaili, M. A., et al. (2024). Unraveling molecular mechanisms of β-glucuronidase Inhibition by flavonoids from Centaurea scoparia: Integrated in Silico and in vitro insights. New Journal of Chemistry, 48(32), 14236–14252.

CAS  Google Scholar 

Alwaili, M. A., et al. (2025). Mechanistic insights into β-glucuronidase Inhibition by isoprenylated flavonoids from Centaurea scoparia: Bridging experimental and computational approaches. Journal of Molecular Structure, 1322, 140354.

CAS  Google Scholar 

Kamel, E. M., et al. (2024). Dynamic interactions and inhibitory mechanisms of Artemisia annua terpenoids with carbonic anhydrase IX. International Journal of Biological Macromolecules, 282, 136982.

CAS  PubMed  Google Scholar 

Kamel, E. M., et al. (2024). Bridging in Silico and in vitro perspectives to unravel molecular mechanisms underlying the Inhibition of β-glucuronidase by coumarins from hibiscus Trionum. Biophysical Chemistry, 313, 107304.

CAS  PubMed  Google Scholar 

Kamel, E. M., et al. (2022). Xanthine oxidase inhibitory activity of euphorbia peplus L. Phenolics. Combinatorial Chemistry & High Throughput Screening, 25(8), 1336–1344.

CAS  Google Scholar 

Kamel, E. M., et al. (2024). Deciphering molecular mechanisms underlying the Inhibition of β-glucuronidase by Xanthones from centaurium spicatum. Bioorganic Chemistry, 150, 107609.

CAS  PubMed  Google Scholar 

Kamel, E. M., et al. (2024). Deciphering the molecular mechanisms of reactive metabolite formation in the Mechanism-Based inactivation of cytochrome p450 1B1 by 8-Methoxypsoralen and assessing the driving effect of phe268. Molecules, 29(7), 1433.

CAS  PubMed  PubMed Central  Google Scholar 

Kamel, E. M., et al. (2024). Mechanistic insights into the metabolic pathways of vanillin: Unraveling cytochrome P450 interaction mechanisms and implications for food safety (Vol. 22, pp. 6561–6574). Organic & Biomolecular Chemistry. 32.

Kamel, E. M., et al. (2023). Mechanistic aspects of reactive metabolite formation in Clomethiazole catalyzed biotransformation by cytochrome P450 enzymes. Organic & Biomolecular Chemistry, 21(35), 7158–7172.

CAS  Google Scholar 

Kamel, E. M., et al. (2023). Mechanistic insights into chloramphenicol-mediated inactivation of cytochrome P450 enzymes and their active site mutants. New Journal of Chemistry, 47(35), 16429–16443.

CAS  Google Scholar 

Guendouze, A., et al. (2024). Exploring the potential of avenanthramides and their analogues as α-Glucosidase inhibitors for type 2 diabetes treatment utilizing virtual screening, molecular dynamics, and Drug-likeness predictions. Letters in Drug Design & Discovery, 21(17), 3858–3871.

CAS  Google Scholar 

Mokrani, E. H., et al. (2019). Identification of new potent acetylcholinesterase inhibitors using virtual screening and in vitro approaches. Mol Inform, 38(5), e1800118.

PubMed  Google Scholar 

Huang, J., et al. (2017). CHARMM36m: An improved force field for folded And intrinsically disordered proteins. Nature Methods, 14(1), 71–73.

CAS  PubMed  Google Scholar 

Abraham, M. J. (2015). GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers. SoftwareX, 1–2: pp. 19–25.

Hess, B., et al. (2008). GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation. Journal of Chemical Theory and Computation, 4(3), 435–447.

CAS  PubMed  Google Scholar 

Lindahl, E., Hess, B., & van der Spoel, D. (2001). GROMACS 3.0: A package for molecular simulation and trajectory analysis. Molecular Modeling Annual, 7(8), 306–317.

CAS  Google Scholar 

Meng, E. C., et al. (2023). UCSF chimerax: Tools for structure Building and analysis. Protein Science, 32(11), e4792.

CAS  PubMed  PubMed Central  Google Scholar 

Pettersen, E. F., et al. (2004). UCSF Chimera—A visualization system for exploratory research and analysis. Journal of Computational Chemistry, 25(13), 1605–1612.

CAS  PubMed  Google Scholar 

Becke, A. D. (1993). Density-functional thermochemistry. III. The role of exact exchange. The Journal of Chemical Physics, 98(7), 5648–5652.

CAS  Google Scholar 

Lee, C., Yang, W., & Parr, R. G. (1988). Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Physical Review B, 37(2), 785–789.

CAS  Google Scholar 

Frisch, M. J. (2016). Gaussian 16 Rev. C.01. : Wallingford, CT.

Trott, O., & Olson, A. J. (2010). AutoDock vina: Improving the speed and accuracy of Docking with a new scoring function, efficient optimization, and multithreading. Journal of Computational Chemistry, 31(2), 455–461.

CAS  PubMed  PubMed Central