article · Fitoterapia
Detarium microcarpum has been studied for its potential to treat various ailments, prompting an investigation into the safety of its root bark extract. Tests in Albino Wistar rats demonstrated that the extract is non-toxic in acute oral doses up to 5000 mg/kg. Furthermore, a 28-day repeated sub-acute oral toxicity evaluation revealed no adverse effects, based on observations of body and organ weights alongside haematological, biochemical, and histopathological metrics. Computational profiling showed that most previously identified constituents from the plant satisfied standard pharmacokinetic and safety criteria. Molecular docking highlighted 1,7-dihydroxy-6-methylxanthone as a leading constituent due to its strong binding affinity to P450 and UGT2B7 proteins, while molecular dynamics simulations confirmed the stability of this interaction. Together, the experimental and computational findings affirm the safety profile and pharmacological viability of the root bark extract.
Traditional medicinal plants require systematic evaluation to verify that therapeutic properties do not carry hidden toxic risks. Demonstrating the safety of Detarium microcarpum root bark through animal toxicity assays and molecular modelling provides vital baseline evidence. This helps validate its suitability as a safe material for future therapeutic investigation and drug discovery.
This research provides baseline safety data relevant to pharmaceutical developers and natural product researchers interested in plant-derived therapeutics. The work remains at an early, preclinical stage, having demonstrated safety in animal models and stability via computational simulations. Considerable further development, including targeted efficacy testing and clinical trials, will be required before any commercial pharmaceutical use can be realised.
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Since the last decades, Detarium microcarpum have been used and studied due to the significant properties to threat various ailments. It is therefore crucial to ascertain the safety properties of is phytoconstituents. The present study was taken up to investigate the oral acute toxicity, 28 days repeated oral sub-acute toxicity study of D. microcarpum root bark extract in Albino Wistar rats, molecular docking, and molecular dynamic simulation. Based on acute oral toxicity, the LD 50 value of the extract was considered “non-toxic” up to a 5000 mg/kg b.w. The regular administration of the extract post 28-day treatment was also qualified as safe based on the body and organ weight, hematological, biochemical, and histopathological results in the sub-acute toxicity assay. The majority of the previous identified and isolated compounds passed the ADMET analysis, and the molecular docking identified 1,7-dihydroxy-6-methylxanthone (15) as the top one candidate with an effective binding affinity of −8.1, and − 7.5 (kcal/mol), for P450 and UGT2B7 proteins respectively. This compound was then further assessed using MD simulation, which verified the molecules' stability and binding to the targeted protein. Collectively these data build the foundation of support demonstrating that D. microcarpum root bark extract could be considered as a promising medicinal drug and concluded its suitable used for pharmacological purposes.
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DOI: 10.1016/j.fitote.2025.106635
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