Volume 20, Issue 45, January - June, 2026

Exploring In silico model to extrapolate the anti-diabetic potential of phytocompounds from Tapinanthus bangwensis in type 2- diabetes treatment

Godwin O Ihegboro^♦, Chimaobi J Ononamadu, Jude Ezeh, Emmanuel C Okoye, Etoro-Abasi Ekanem, Chidimma H Aneke, Divine Imade, Princewwll Odo, Rosemary Jonathan, Hilary Oblia, Marvelous Offuna

Biochemistry and Forensic Science Department, Nigeria Police Academy, Wudil, Kano, Nigeria

^♦Corresponding author
Godwin O Ihegboro, Biochemistry and Forensic Science Department, Nigeria Police Academy, Wudil, Kano, Nigeria

ABSTRACT

The study used computational tools to predict the phytocompounds (Tapinanthus bangwensis) with potential to ameliorate Diabetes Mellitus. Firstly, two extracts was screened for inhibitory activity; α-amylase (α-A), and α-glucosidase (α-G), and antioxidant capacity; Total antioxidant capacity (TAC), and 2, 2-diphenyl-1- picrylhydrazyl (DPPH) assays. Molecular docking screened the compounds (more active extract) against key target proteins: α-amylase (2QV4), α-glucosidase (2QMJ), pyruvate kinase (4G1N), and glucokinase (3SV4), while using Discovery Studio.to visualize the interactions. SwissADME method was utilized to evaluate ADMET property of the Top-ranked compounds, which include: gastrointestinal tract absorptivity (GITA), blood brain barrier permeability (BBBP), lipophilicity, solubility, glycoprotein substrate permeability (PgSP), bioavailability score (BS), and violation filters (Lipinski, Ghose, Veber, Egan, and Muegge). The result was favorable for the HECF 1 compared to HECF 2, in terms of inhibitory, and antioxidant activity, but substantially inhibits α-amylase activity. The details of the docking scores include: 2QV4 (-3.507 to -6.355, control: -9.085 kcal/mol), 2QMJ (-3.636 to -6.466, control: -8.311 kcal/mol), 4G1N (-3.587 to -6.355, control: -7.016 kcal/mol) and 3SV4 (-3.518 to -7.694, control:-7.081kcal/mol). Diiodotyrosylglycine (compound six), and 1-(-4-Chloro-3- trifluoromethyl) phenyl)-3-(4-hydroxyphenyl) urea (compound one) formed complexes with all the enzymes at different catalytic sites, while the compounds interacted with one or two of the enzymes. All the compounds had BS of 55.0%, and high GITA (except neophytadiene: compound ten). The compounds showed good lipophilic poses (1.43 to 6.92), except compound six (0.85). Three compounds (one, six, and ten) were impermeable to BBB compared to the other compounds. Compound ten served as the only substrate for glycoprotein permeability. Morpholine palmitate (compound thirteen), and compound ten were poorly soluble in aqueous medium. Finally, Compound 1 had no record of violations but others had one or more violation filters. In conclusion, the study suggests that compound one, and compound six, may be the promising anti-diabetic compounds.

Keywords: Tapinanthus bangwensis, Molecular docking, Antioxidant, ADME-drug property, Target proteins

Drug Discovery, 2026, 20(45), e3dd3037

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Published: 09 January 2026