In silico Evaluation of Physicochemical and ADMET Properties of Bioactive Compounds from Marchantia paleacea.
DOI:
https://doi.org/10.24114/jpgmn753Keywords:
Drug- likeness, Lipinski's Rule of Five, Marchantia paleacea, Pharmacokinetic prediction, Toxicity.Abstract
Marchantia paleacea is a liverwort with diverse secondary metabolites of pharmacological interest. This study aimed to evaluate the physicochemical and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties of eighteen bioactive compounds previously identified from M. paleacea by GC-MS analysis using an in silico approach. Physicochemical parameters were analyzed using SwissADME, ADMET predictions were performed using pKCSM and ProTox 3.0 for toxicity class analysis. Results showed that most compounds complied with Lipinski’s Rule of Five (RO5), demonstrating good oral drug-likeness. All compounds exhibited high human intestinal absorption (86-95%), favorable BBB permeability, and CNS permeability values remained low. Most compounds did not significantly interact with major CYP450 isoenzymes or P-glycoprotein. Toxicity prediction revealed that the majority of compounds were non-mutagenic (Ames-negative), non-hepatotoxic, and did not inhibit the hERG channel, suggesting a relatively safe pharmacological profile. Exceptions included 2-nitro-cyclohexanone (positive Ames test) and thymol (hepatotoxicity). Compounds such as linalool, dodecanoic acid, n-decanoic acid, and bicyclo[2.2.2]hept5-en2-ol demonstrated particularly favorable drug-like characteristics, warranting further experimental validation. These findings provide a computational foundation for prioritizing M. paleacea bioactive compounds for future drug development.
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