Molecular docking and ADMET analysis of metabolite-profiling-derived compounds from 70% Ethanol extract of Uvaria rufa roots as candidates for Erectile dysfunction therapy

Ma'arif, Burhan ORCID: https://orcid.org/0000-0001-9182-343X, Putra, Galih Satrio ORCID: https://orcid.org/0000-0003-4192-3621, Maulina, Novia ORCID: https://orcid.org/0000-0002-7948-0101, Khulaidah, Nada Isyfiana, Mukharromah, Ula Shofiyyah and Hanifah, Annisa (2026) Molecular docking and ADMET analysis of metabolite-profiling-derived compounds from 70% Ethanol extract of Uvaria rufa roots as candidates for Erectile dysfunction therapy. Presented at 5th PLANAR: International Pharmacy Ulul Albab Conference & Seminar 2025, 26 November 2025, Malang, East Java, Indonesia.

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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.

Item Type:	Conference (Other)
Keywords:	erectile dysfunction; uvaria rufa blume; pde5a; rerank score; admet
Subjects:	11 MEDICAL AND HEALTH SCIENCES > 1115 Pharmacology and Pharmaceutical Sciences > 111501 Basic Pharmacology 11 MEDICAL AND HEALTH SCIENCES > 1104 Complementary and Alternative Medicine 11 MEDICAL AND HEALTH SCIENCES > 1114 Paediatrics and Reproductive Medicine 11 MEDICAL AND HEALTH SCIENCES > 1115 Pharmacology and Pharmaceutical Sciences
Divisions:	Faculty of Medical and Health Sciences > Department of Pharmacy
Depositing User:	Burhan Ma'arif
Date Deposited:	08 Oct 2026 09:49

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