In silico ADMET profiling and PTP1B molecular docking of phytochemicals from the desert medicinal plant Pergularia tomentosa L.

This study presents an in silico profiling of phytochemical compounds derived from Pergularia tomentosa L. against the protein tyrosine phosphatase 1B (PTP1B), a key regulator in type 2 diabetes mellitus (T2DM). With the aid of computational assessment, the phytochemicals were examined for their drug-likeness, absorption, distribution, metabolism, excretion and toxicity (ADMET) properties and molecular interactions with the target protein PTP1B. A total of 40 phytochemical compounds derived from P. tomentosa were evaluated using ADMET tools and molecular docking against PTP1B, a central enzyme involved in the negative regulation of insulin signalling and thus a critical target in T2DM. Molecular docking analysis identified six top phytochemical compounds from P. tomentosa with binding affinities ranging from -6.8 to -7.9 kcal/mol relative to the reference inhibitor and exhibiting satisfactory ADMET profiles with no major toxicity. These findings suggest that phytochemicals from P. tomentosa possess promising antidiabetic potential by potentially inhibiting PTP1B, as indicated by in silico studies.