Identification of methyl 18-methylnonadecanoate and bis(2-ethyl hexyl) phthalate as potential anticancer agents in Nauclea latifolia Smith through in silico molecular modeling and simulations
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Date
2025
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Next Research
Abstract
This study aims to explore the anticancer potential of compounds derived from Nauclea latifolia Smith using molecular docking and pharmacokinetic analysis. Gas chromatography-mass spectrometry (GC-MS) identified 25 bioactive compounds from the ethanol extract of N. latifolia leaves. Among these, methyl 18-methylnonadecanoate and bis(2-ethyl hexyl) phthalate were selected for further investigation due to their promising anticancer properties. The compounds were subjected to in silico molecular docking against two key cancer-related protein targets, ADAM17 and MAPK14, both implicated in cancer progression. The results revealed strong binding affinities for both compounds, suggesting potential inhibition of these targets. Pharmacokinetic profiling using Swiss ADMET indicated favorable drug-like properties, including high gastrointestinal absorption and non-carcinogenicity. These findings suggest that N. latifolia compounds, particularly methyl 18-methylnonadecanoate and bis(2-ethyl hexyl) phthalate, hold promises as candidates for anticancer therapy. Further in vitro and in vivo validation is required to confirm their efficacy and safety for therapeutic applications.
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Alabi, M.A., Aladodo, R.A., Badmus, M.D., Majekodunmi, M.O., Alli, A.O., Aransiola, S.A., Kareem, F.A., Adeyemo, P.A., Hammed, R.O., Yusuf, N.A. and Ahmed, L.J., 2025. Identification of methyl 18-methylnonadecanoate and bis (2-ethyl hexyl) phthalate as potential anticancer agents in Nauclea latifolia Smith through in silico molecular modeling and simulations. Next Research, p.100176.