Current medicinal chemistry · 2026
Computational Study of ADME-TOx from Selected Phytocompounds of Solanum tuberosum and Cucumis sativus.
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Tulika Kumari, Chaudhary Priya, Meena Mukesh
Аннотация
BACKGROUND: Plant-derived products are valuable sources of bioactive compounds with potential medicinal properties. Computational tools offer a cost-effective method for preliminary screening of their pharmacokinetic, physicochemical, and toxicological profiles.
OBJECTIVE: To evaluate the pharmacokinetics, physicochemical properties, toxicity, and drug-likeness of phytochemicals found in Solanum tuberosum and Cucumis sativus using in silico methods.
METHODS: Phytochemicals were analyzed using SwissADME and pkCSM web-based tools. Drug-likeness was assessed based on Lipinski's Rule (Ro5). Toxicological properties, including carcinogenicity, mutagenicity, and hERG-gene-restricting potential, were predicted using pkCSM.
RESULTS: Most compounds complied with Ro5, indicating good drug-likeness. CYP450 isoenzyme inhibition profiling showed selective inhibition: some compounds affected CYP1A2, CYP2C19, and CYP2C9, while others inhibited CYP3A4 and CYP2D6. Approximately 70% of the tested phytochemicals were non-mutagenic and non-carcinogenic. The risk of hERG gene inhibition ranged from low to medium.
DISCUSSION: Predicted oral bioavailability and pharmacokinetic properties suggest that these compounds are generally safe, making them an important source for nutraceutical and drug discovery.
CONCLUSION: These outcomes will lead to future discovery and development of Solanum tuberosum and Cucumis sativus-based nutraceutical products.
OBJECTIVE: To evaluate the pharmacokinetics, physicochemical properties, toxicity, and drug-likeness of phytochemicals found in Solanum tuberosum and Cucumis sativus using in silico methods.
METHODS: Phytochemicals were analyzed using SwissADME and pkCSM web-based tools. Drug-likeness was assessed based on Lipinski's Rule (Ro5). Toxicological properties, including carcinogenicity, mutagenicity, and hERG-gene-restricting potential, were predicted using pkCSM.
RESULTS: Most compounds complied with Ro5, indicating good drug-likeness. CYP450 isoenzyme inhibition profiling showed selective inhibition: some compounds affected CYP1A2, CYP2C19, and CYP2C9, while others inhibited CYP3A4 and CYP2D6. Approximately 70% of the tested phytochemicals were non-mutagenic and non-carcinogenic. The risk of hERG gene inhibition ranged from low to medium.
DISCUSSION: Predicted oral bioavailability and pharmacokinetic properties suggest that these compounds are generally safe, making them an important source for nutraceutical and drug discovery.
CONCLUSION: These outcomes will lead to future discovery and development of Solanum tuberosum and Cucumis sativus-based nutraceutical products.