AbdulAzeez Mumsiri Abaka
Adamawa State Polytechnic

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Potential Antidiabetic Compounds from Anogeissus leiocarpus: Molecular Docking, Molecular Dynamic Simulation, and ADMET Studies Mubarak Muhammad Dahiru; Neksumi Musa; AbdulAzeez Mumsiri Abaka; Maimuna Abdulrahman Abubakar
Borneo Journal of Pharmacy Vol. 6 No. 3 (2023): Borneo Journal of Pharmacy
Publisher : Institute for Research and Community Services Universitas Muhammadiyah Palangkaraya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.33084/bjop.v6i3.5027

Abstract

This study aimed to evaluate the antidiabetic potential of compounds from Anogeissus leiocarpus in silico and the potential of the compounds as antidiabetic drug candidates. Molecular docking (MD), molecular dynamics simulation (MDS), and ADMET were carried out in silico to evaluate the compounds' antidiabetic potential and drug candidacy. The MDS revealed the least BA (-8.7 kcal/mol) was exhibited by compound X (palmitic acid) with Glucagon-like Peptide-1 Receptor (GLP1), while the highest BA (-5.8 kcal/mol) was demonstrated by I (1,2,4-benzetriol) with dipeptidyl peptidase IV (DPP-4) among the best interactions. The MDS result showed good docked complexes' flexibility, deformability, and stability with low eigenvalues ranging from 8.52 × 10-5 to 1.30 × 10-4. All the compounds had a bioavailability score of 0.55 except VI (0.85), while the synthetic ability showed a good score of ≤3.01. Eight compounds were predicted to be soluble, with two poorly soluble. Additionally, all the compounds had high gastrointestinal absorption, with the majority being blood-brain barrier permeant, while skin permeation value was between -2.55 and -7.48 cm/s. Furthermore, none of the compounds were either permeability glycoprotein (P-gp) substrate or CYP2C19 and CYP2C9 inhibitors, though some were CYP1A2, CYP2D6, and CYP3A4 inhibitors. Moreover, the toxicity study showed moderate to non-toxicity results with toxicity classes between 3 and 5. Conclusively, the compounds from A. leiocarpus showed good binding interactions, which are the protein targets of antidiabetic therapy and potentially good candidates for antidiabetic drug development.
Phytochemical, Acute toxicity, and Antibacterial Activity of Tamarindus indica Against Antimicrobial-Resistant Staphylococcus aureus Nazuwa Dominic; Ewansiha Uyi Joel; AbdulAzeez Mumsiri Abaka; Ibrahim Yau
Biology, Medicine, & Natural Product Chemistry Vol 14, No 2 (2025)
Publisher : Sunan Kalijaga State Islamic University & Society for Indonesian Biodiversity

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14421/biomedich.2025.142.1537-1545

Abstract

The escalating public health crisis of antimicrobial resistance (AMR), driven by pathogens like methicillin-resistant Staphylococcus aureus (MRSA), demands an urgent expansion of the therapeutic arsenal. This study provides a comprehensive scientific validation of Tamarindus indica L., a plant with extensive ethnobotanical uses, by systematically evaluating its phytochemical composition, antibacterial efficacy, and acute toxicity profile. Phytochemical analysis revealed that methanol extraction was superior to n-hexane, yielding a rich array of bioactive compounds from the leaves, including alkaloids, flavonoids, saponins, and phenolic compounds. Quantitative assessment confirmed substantial levels of key metabolites, with saponins (550–1400 mg/100g), total phenolics (800–2000 mg/100g), and flavonoids (450–1100 mg/100g) being the most abundant. Antibacterial assays demonstrated that the methanolic extract possessed potent, strain-specific activity against clinical isolates of S. aureus. A notable finding was the significant susceptibility of one strain (SaD), which showed a zone of inhibition of 23.00 mm at 80 mg/mL, exceeding the activity of the cefoxitin control. The methanol fruit extract exhibited Minimum Inhibitory Concentration (MIC) values between 4.69 and 9.38 mg/mL. Crucially, the Minimum Bactericidal Concentration (MBC) was identical to the MIC for most strains, indicating a primarily bactericidal, rather than bacteriostatic, mode of action. In stark contrast, the n-hexane extract showed minimal efficacy, highlighting the critical influence of solvent polarity on the recovery of antibacterial constituents. A pivotal component of this research was the toxicological evaluation. An acute oral toxicity study conducted in rats established an excellent safety profile, with no mortality or significant adverse effects observed at the limit dose of 5000 mg/kg, classifying the extract as practically non-toxic according to OECD guidelines. This finding confirms a wide therapeutic window for potential applications. In conclusion, this study definitively links the traditional use of Tamarindus indica to a scientifically verified, bactericidal phytochemical profile effective against S. aureus and a compelling safety margin. These results firmly position T. indica as a promising candidate for the development of standardized herbal medicines to address the growing threat of antibiotic-resistant infections.