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Mexicanolide is a limonoids type of compound identified from Cedrela odorata, a forest plant with various medicinal properties. Several biological activities have been reported for Mexicanolide. In the present study, we used an in silico approach to evaluate the physicochemical, pharmacokinetics, drug-likeness, drug targets, and cytotoxic activities of mexicanolide from Cedrela odorata. The results revealed that mexicanolide has favorable physicochemical and pharmacokinetic properties of a good drug-like candidate. Notably, the compound has a high GI absorption rate but could not permeate the blood-brain barrier (BBB) and has poor synthetic accessibility. Several proteins targets including Kappa Opioid receptor, Mu opioid receptor, delta-opioid receptor, Cannabinoid receptor 2, Phosphodiesterase 10A (by homology), Platelet-derived growth factor receptor-beta, Stem cell growth factor receptor, Vascular endothelial growth factor receptor 2, Proteinase-activated receptor 1, and Epoxide hydratase were identified as target candidates for mexicanolide. Furthermore, mexicanolide demonstrated in silico activities against several types of cancer cell lines including the SK-MEL-2, HL-60, 8505C, SF-268, St4, OVCAR-5, K562, SW-60, MKN-7, and Lu1. In conclusion, mexicanolide has favorable physicochemical and pharmacokinetic properties of a good drug-like candidate and could be considered a multi-target compound with potential anticancer activities

biomed natural and applied science

Mexicanolide, a bioactive compound from Cedrela odorata: In silico study of its pharmacokinetics, drug-likeness, potential drug targets, and cytotoxic activities against cancer cell lines