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The increased cases of diabetes and hypertension in sub-Saharan Africa provide a rationale for the need for cost-effective and multi-target therapeutic agents. The in-silico methodology was employed to elucidate the molecular interactions, drug-likeness, and pharmacokinetic characteristics of bioactive compounds from aqueous and ethanol extracts of Chromolaena odorata and Vernonia amygdalina. Key phytochemicals such as luteolin, apigenin, quercetin, and chlorogenic acid were retrieved from literature and PubChem databases and docked against α-amylase, α-glucosidase, and angiotensin-converting enzyme (ACE) using AutoDock Vina. Luteolin and apigenin demonstrated strong binding affinities, forming stable hydrogen bonding and hydrophobic interactions with α-glucosidase (−8.4 kcal/mol) and ACE (−9.1 kcal/mol), respectively. Notably, cepharanthine exhibited the highest binding affinity (−12.195 kcal/mol against ACE and −10.553 kcal/mol against DPP-4), although its pharmacokinetic profile was less favorable. Comparative docking analysis revealed that ethanol extracts exhibited stronger binding interactions than aqueous extracts, as reflected by more negative binding energies such as cynaroside (−9.572 kcal/mol) and longiverbenone (−8.492 kcal/mol) against ACE, compared to weaker interactions observed for aqueous-associated compounds like glucurolactone (−5.741 kcal/mol) and neomenthol (−5.863 kcal/mol). This enhanced activity is attributable to the higher abundance of phenolic and flavonoid constituents in ethanol extracts. SwissADME and Protox-II predictions further demonstrated favorable ADMET properties, with most compounds showing high gastrointestinal absorption, bioavailability scores of 0.55, and minimal Lipinski rule violations (0–1). Toxicity profiling indicated low toxicity, with LD₅₀ values ranging from 940 to 10,700 mg/kg and classification within toxicity classes IV–VI. Importantly, compounds such as apigenin and cynaroside were predicted to be non-hepatotoxic, non-mutagenic, and non-carcinogenic, supporting their safety profiles. Conclusively, the findings mechanistically justify the ethnomedicinal applications of C. odorata and V. amygdalina and highlight their potential as sources of multi-target antioxidant, antidiabetic, and antihypertensive agents. The integration of molecular docking with pharmacokinetic profiling provides a rational framework for identifying bioactive lead compounds, which can be further validated experimentally and developed into phytopharmaceuticals.








Keywords

Chromolaena odorata Vernonia amygdalina molecular docking antioxidant antidiabetic antihypertensive in silico phytochemicals

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Modamori, I. O., Enerijiofi, K. E., & Ekozin, A. A. (2026). COMPUTATIONAL EVALUATION OF BIOACTIVE CONSTITUENTS FROM AQUEOUS AND ETHANOL EXTRACTS OF CHROMOLAENA ODORATA AND VERNONIA AMYGDALINA WITH ANTIOXIDANT, ANTIDIABETIC, AND ANTIHYPERTENSIVE POTENTIALS. Journal of Public Health and Toxicological Research, 3(2), 218–227. https://doi.org/10.71637/jphtr.vol3no2.55
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References

  1. Akinmoladun, A. C., Ibukun, E. O., Afor, E., Obuotor, E. M., & Farombi, E. O. (2018). Phytochemical constituent and antioxidant activity of extract from the leaves of Chromolaena odorata. Scientific Research and Essays, 12(3), 45–52.
  2. Anighoro, A., Bajorath, J., & Rastelli, G. (2014). Polypharmacology: Challenges and opportunities in drug discovery. Journal of Medicinal Chemistry, 57(19), 7874–7887.
  3. Atanasov, A. G., Zotchev, S. B., Dirsch, V. M., & Supuran, C. T. (2021). Natural products in drug discovery: Advances and opportunities. Nature Reviews Drug Discovery, 20(3), 200–216.
  4. Azmir, J., Zaidul, I. S. M., Rahman, M. M., Sharif, K. M., Mohamed, A., Sahena, F., … Omar, A. K. M. (2013). Techniques for extraction of bioactive compounds from plant materials: A review. Journal of Food Engineering, 117(4), 426–436.
  5. Ferreira, L. G., dos Santos, R. N., Oliva, G., & Andricopulo, A. D. (2015). Molecular docking and structure-based drug design strategies. Molecules, 20(7), 13384–13421.
  6. Forbes, J. M., & Cooper, M. E. (2019). Mechanisms of diabetic complications. Physiological Reviews, 99(1), 137–188.
  7. Gfeller, D., Michielin, O., & Zoete, V. (2014). Shaping the interaction landscape of bioactive molecules. Molecular Informatics, 33(6–7), 414–425.
  8. Hopkins, A. L. (2018). Network pharmacology: The next paradigm in drug discovery. Nature Chemical Biology, 14(2), 111–116.
  9. Marín-Peñalver, J. J., Martín-Timón, I., Sevillano-Collantes, C., & del Cañizo-Gómez, F. J. (2016). Update on the treatment of type 2 diabetes mellitus. World Journal of Diabetes, 7(17), 354–395.
  10. Oboh, G., Ademosun, A. O., Ogunsuyi, O. B., & Olasehinde, T. A. (2021). Inhibition of key enzymes linked to type 2 diabetes by polyphenol-rich plant extracts. Journal of Food Biochemistry, 45(2), e13630.
  11. Omoregie, E. S., Oriakhi, K., & Oikeh, E. I. (2022). Antioxidant and enzyme inhibitory properties of Chromolaena odorata leaf extracts. Journal of Herbal Medicine, 32, 100544.
  12. Pinzi, L., & Rastelli, G. (2019). Molecular docking: Shifting paradigms in drug discovery. International Journal of Molecular Sciences, 20(18), 4331.
  13. Steven, S., Frenis, K., Oelze, M., Kalinovic, S., Kuntic, M., Bayo Jimenez, M. T., … Münzel, T. (2021). Vascular inflammation and oxidative stress: Major triggers for cardiovascular disease. Oxidative Medicine and Cellular Longevity, 2021, 7092151.
  14. Truong, D. H., Nguyen, D. H., Ta, N. T. A., Bui, A. V., Do, T. H., & Nguyen, H. C. (2019). Evaluation of the use of different solvents for phytochemical constituents, antioxidants, and antibacterial activities of Severinia buxifolia. Journal of Food Quality, 2019, 8178294.
  15. Tundis, R., Loizzo, M. R., & Menichini, F. (2017). Natural products as α-amylase and α-glucosidase inhibitors. Mini-Reviews in Medicinal Chemistry, 17(5), 459–476.
  16. Unger, T., Borghi, C., Charchar, F., Khan, N. A., Poulter, N. R., Prabhakaran, D., … Schutte, A. E. (2020). 2020 International Society of Hypertension global hypertension practice guidelines. Hypertension, 75(6), 1334–1357.
  17. Ursu, O., Holmes, J., Bologa, C. G., Yang, J. J., Mathias, S. L., Stathias, V., … Oprea, T. I. (2017). DrugCentral: Online drug compendium. Nucleic Acids Research, 45(D1), D932–D939.
  18. Yeap, S. K., Ho, W. Y., Beh, B. K., Liang, W. S., Ky, H., Yousr, A. H. N., … Alitheen, N. B. (2020). Vernonia amygdalina, an ethnoveterinary and ethnomedical used green vegetable with multiple bioactivities. Journal of Medicinal Plants Research, 14(2), 54–65.