Molecular Docking and ADMET Analysis of Metabolite-Profiling-Derived Compounds from 70% Ethanol Extract of Uvaria Rufa Roots As Candidates for Erectile Dysfunction Therapy
Abstract
Erectile dysfunction (ED) requires safer long-term therapeutic alternatives to conventional PDE5 inhibitors. Uvaria rufa Blume (radiks lelak), traditionally used as an aphrodisiac, contains diverse metabolites with potential activity on ED-related pathways. This study focused on evaluating the binding affinity and pharmacokinetic feasibility of metabolites from the 70% ethanol extract of U. rufa roots against the PDE5A receptor using a targeted in silico approach. Molecular docking was performed using Molegro Virtual Docker to assess ligand–receptor interactions. Two metabolites (5-({4-[Butyl(hexyl)amino]-6-(pentylamino)-1,3,5-triazin-2-yl}amino)-2-methyl-1H- isoindole-1,3(2H)-dione) and 5,7-dimethoxy-3',4'-diprenyloxyisoflavone showed the strongest affinity toward PDE5A, exhibiting favorable Moldock and rerank scores and forming key interactions within the active site comparable to the reference ligand. ADMET predictions using pkCSM revealed that both compounds possessed good absorption characteristics, acceptable distribution parameters, and low predicted toxicity. These findings suggest that the two top- ranking metabolites of U. rufa have promising potential as natural PDE5A inhibitors and warrant further experimental validation to explore their efficacy as ED therapeutic candidates.
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