Computational Study of ADME-TOx from Selected Phytocompounds of Solanum tuberosum and Cucumis sativus.

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.