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.
References
Aghahosseini, F., Bayat, M., Sadeghian, Z., Gheidari, D., & Safari, F. (2024). Synthesis, molecular docking study, MD simulation, ADMET, and drug likeness of new thiazolo [3, 2-a] pyridine-6, 8-dicarbonitrile derivatives as potential anti-diabetic agents. PLoS One, 19(9), e0306973.
Agu, P. C., Afiukwa, C. A., Orji, O. U., Ezeh, E. M., Ofoke, I. H., Ogbu, C. O., Ugwuja, E. I., & Aja, P. M. (2023). Molecular docking as a tool for the discovery of molecular targets of nutraceuticals in diseases management. Scientific reports, 13(1), 13398. https://doi.org/10.1038/s41598-023-40160-2
Akdogan, N., Rawat, R., Ozden, T., Uzan, F., Deger, M., YILMAZ, I., ... & ARIDOGAN, I. (2024). Molecular docking and dynamics simulation analysis of PDE5 inhibitor candidates for erectile dysfunction treatment. European Review for Medical & Pharmacological Sciences, 28(20).
Amrulloh, L. S. W. F., Harmastuti, N., Prasetiyo, A., & Herowati, R. (2023). Analysis of molecular docking and dynamics simulation of mahogany (Swietenia macrophylla King) compounds against the PLpro enzyme SARS-COV-2. Jurnal Farmasi dan Ilmu Kefarmasian Indonesia, 10(3), 347-359.
Andersson, K.-E. (2018) PDE5 inhibitors – pharmacology and clinical applications 20 years after sildenafil discovery. British Journal of Pharmacology, 175: 2554–2565. doi: 10.1111/bph.14205.
Dahril (2017) ‘Disfungsi Ereksi’, National symposium & workshop “Aceh Surgery Update 2”, 1(September), pp. 63–79.
Dewick, P.M. (2009). Medicinal Natural Products: A Biosynthetic Approach. 3rd edn. Chichester: Wiley.
Djebli, N., Fabre, I., Boulenc, X. and Nicolas, O. (2022) ‘Cytochrome P450 inhibition and drug–drug interaction potential in drug development’, Pharmaceuticals, 15(7), 844. https://doi.org/10.3390/ph15070844
Hidayah, N., Permatasari, L., Rosmalina Hidayati, A., & Muliasari, H. (2024). In Silico Analgesic and Toxicity Analysis of Modified Paracetamol on COX-2 Receptor (PDB ID: 3LN1). Jurnal Farmasi dan Ilmu Kefarmasian Indonesia, 11 (3).
Imran, M., Jawaid, T., Alhuthali, H.M., Alrehaili, A.A., Alzahrani, A.R., Rehman, Z.U., Mbunge, E., Dzinamarira, T., 2025, Quantum-mechanically refined, dynamics-coupled, and AI-augmented elucidation of epigenetic inhibition: an in silico paradigm targeting HDAC8 of Schistosoma mansoni, Journal of Tropical Medicine 2025, 1172449. https://doi.org/10.1155/jotm/1172449
Isyrafi, M.A. (2024) Metabolite profiling ekstrak etanol 70% radiks lelak (Uvaria rufa Blume) menggunakan metode UPLC-QToF-MS/MS. Skripsi. Malang: Program Studi Farmasi Fakultas Kedokteran dan Ilmu Kesehatan, Universitas Islam Negeri Maulana Malik Ibrahim.
Kurnia, K. A. et al. (2019) ‘Understanding the effect of pH on the solubility of Gamavuton-0 in the aqueous solution: Experimental and COSMO-RS modelling’, Journal of Molecular Liquids, 296, p. 111845. doi: 10.1016/J.MOLLIQ.2019.111845.
Leboeuf, M. et al. (1982). The phytochemistry of the Annonaceae. Phytochemistry, 21(12), pp. 2783–2813.
Muflihunna, A. and Sukmawati, S. (2023) ‘IN SILICO STUDY OF JAVA WOOD ( Lannea coromadelica ) AS ANTI- INFLAMMATORY IN TNF-α AND COX-2 MEDIATORS
STUDY IN SILICO KAYU JAWA (Lannea coromadelica) SEBAGAI ANTIINFLAMASI PADA MEDIATOR TNF-α DAN COX-2’, 1(1).
Panjikar, S. and Weiss, M.S. (2025) ‘Peptide bonds revisited’, IUCrJ, 12(Pt 3), pp. 307–321.
Available at: https://doi.org/10.1107/S2052252525002106.
Pires, D. E. V., Blundell, T. L., & Ascher, D. B. (2015). pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures. Journal of Medicinal Chemistry, 58(1), 4066-4072.
Prasetiyo, A. et al. (2025) ‘In silico discovery of potential sodium-glucose cotransporter-2 (SGLT- 2) inhibitors from Smallanthus sonchifolius (Poepp.) H.Rob. via molecular docking and molecular dynamics simulation approach’, Journal of Pharmacy and Pharmacognosy Research, 13(3), pp. 716–728. Available at: https://doi.org/10.56499/jppres24.2104_13.3.716.
Putra, G. S.; Sulistyowaty, M. I.; Yahmin, Y.; Sumari, S.; Retnosari, R.; Suhud, F.; Kesuma, D.; Mardianto, R.; Sukkaew, A. and Yamauchi, T., 2025, In silicoand in vitro antimalarial activity evaluation of eugenol transformation products against Plasmodium falciparum strain 3D7, Journal of Tropical Pharmacology, 13:1–10.
Putra, G.S. et al. (2016) ‘Synthesis, molecular docking study and brine shrimp lethality test of benzoxazine and aminomethyl derivatives from eugenol’, International Journal of Pharma Research & Review, 5(4), pp. 1–11.
Putra, G.S. et al. (2025) ‘In silico and in vitro antimalarial activity evaluation of eugenol’s transformation products against Plasmodium falciparum strain 3D7 using the Trager and Jensen method’, Journal of Pharmacy & Pharmacognosy Research, 13(s1), pp. S347– S370. Available at: https://doi.org/10.56499/jppres24.2286_13.s1.347.
Shofa, A.F. et al. (2022) ‘Studi Penambatan Maya dan Prediksi Toksisitas Turunan 5-Fluorouridin Monofosfat Pada Enzim Orotidin-5-monofosfat Dekarboksilase’, 3(2), pp. 91–98. Available at: https://doi.org/10.15408/pbsj.v3i2.24524.
Siswandono (2016) Kimia Medisinal Jilid Satu. 2nd edition. Surabaya: Universitas Airlangga.
Sulistyowaty, M. I.; Putra, G. S.; Budiati, T.; Indrianingsih, A. W.; Renawanti, Y. W.; Nofianti,
K. A.; Ekowati, J.; Purwitasari, N.; Saechan, C.; Zidan, S. A. H. and Yamauchi, T, 2025, Synthesis and docking studies of the functionalized dibenzylideneacetones as promising antimalarial agents, Journal of Pharmacy and Pharmacognosy Research, 13(2): 416– 430.
Taek, M.M. et al. (2024) ‘AKTIVITAS AFRODISIAK IN VIVO EKSTRAK ETANOL 70 %
AKAR LELAK ( Uvaria rufa Blume .) PADA MENCIT ( Mus musculus ) JANTAN PENDAHULUAN Seksualitas pria dikendalikan oleh mekanisme fisiologis kompleks yang mempengaruhi kualitas hidup ( Chen et al ., 2019 ). Me’, 12(2), pp. 1904–1912.
Taek, M. M., Ma'arif, B., Nurmawati, D., Maulina, N., Dahayu, D., Isyrafi, M. A., ... & Muslikh, F. A. (2025). Metabolite profiling of ethanol extract of radix Uvaria rufa blume by UPLC-QToF-MS/MS and its potential aphrodisiac activity. Asian Journal of Green Chemistry, 9(4), 985-1003.
Tienforti, D., Felzani, G., Di Pasquale, A. B., & Barbonetti, A. (2025). Which PDE5 inhibitor is the most effective in the treatment of erectile dysfunction in men with spinal cord injury? A systematic review and network meta‐analysis. Andrology, 13(2), 314-322Kurnia, K. A. et al. (2019) ‘Understanding the effect of pH on the solubility of Gamavuton-0 in the aqueous solution: Experimental and COSMO-RS modelling’, Journal of Molecular Liquids, 296, p. 111845. doi: 10.1016/J.MOLLIQ.2019.111845.
Tenggara, K.A. and Yassir, M. (2018) ‘Jurnal Biotik’, 6(1), pp. 17–34.
Leboeuf, M. et al. (1982). The phytochemistry of the Annonaceae. Phytochemistry, 21(12), pp. 2783–2813.
Muflihunna, A. and Sukmawati, S. (2023) ‘IN SILICO STUDY OF JAVA WOOD ( Lannea coromadelica ) AS ANTI- INFLAMMATORY IN TNF-α AND COX-2 MEDIATORS
STUDY IN SILICO KAYU JAWA ( Lannea coromadelica ) SEBAGAI ANTIINFLAMASI PADA MEDIATOR TNF-α DAN COX-2’, 1(1).
Panjikar, S. and Weiss, M.S. (2025) ‘Peptide bonds revisited’, IUCrJ, 12(Pt 3), pp. 307–321.
Available at: https://doi.org/10.1107/S2052252525002106.
Pires, D. E. V., Blundell, T. L., & Ascher, D. B. (2015). pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures. Journal of Medicinal Chemistry, 58(1), 4066-4072.
Prasetiyo, A. et al. (2025) ‘In silico discovery of potential sodium-glucose cotransporter-2 (SGLT- 2) inhibitors from Smallanthus sonchifolius (Poepp.) H.Rob. via molecular docking and molecular dynamics simulation approach’, Journal of Pharmacy and Pharmacognosy Research, 13(3), pp. 716–728. Available at: https://doi.org/10.56499/jppres24.2104_13.3.716.
Putra, G. S.; Sulistyowaty, M. I.; Yahmin, Y.; Sumari, S.; Retnosari, R.; Suhud, F.; Kesuma, D.; Mardianto, R.; Sukkaew, A. and Yamauchi, T., 2025, In silicoand in vitro antimalarial activity evaluation of eugenol transformation products against Plasmodium falciparum strain 3D7, Journal of Tropical Pharmacology, 13:1–10.
Putra, G.S. et al. (2016) ‘Synthesis, molecular docking study and brine shrimp lethality test of benzoxazine and aminomethyl derivatives from eugenol’, International Journal of Pharma Research & Review, 5(4), pp. 1–11.
Putra, G.S. et al. (2025) ‘In silico and in vitro antimalarial activity evaluation of eugenol’s transformation products against Plasmodium falciparum strain 3D7 using the Trager and Jensen method’, Journal of Pharmacy & Pharmacognosy Research, 13(s1), pp. S347– S370. Available at: https://doi.org/10.56499/jppres24.2286_13.s1.347.
Shofa, A.F. et al. (2022) ‘Studi Penambatan Maya dan Prediksi Toksisitas Turunan 5-Fluorouridin Monofosfat Pada Enzim Orotidin-5-monofosfat Dekarboksilase’, 3(2), pp. 91–98. Available at: https://doi.org/10.15408/pbsj.v3i2.24524.
Siswandono (2016) Kimia Medisinal Jilid Satu. 2nd edition. Surabaya: Universitas Airlangga. Sulistyowaty, M. I.; Putra, G. S.; Budiati, T.; Indrianingsih, A. W.; Renawanti, Y. W.; Nofianti,
K. A.; Ekowati, J.; Purwitasari, N.; Saechan, C.; Zidan, S. A. H. and Yamauchi, T, 2025, Synthesis and docking studies of the functionalized dibenzylideneacetones as promising antimalarial agents, Journal of Pharmacy and Pharmacognosy Research, 13(2): 416– 430.
Taek, M.M. et al. (2024) ‘AKTIVITAS AFRODISIAK IN VIVO EKSTRAK ETANOL 70 %
AKAR LELAK ( Uvaria rufa Blume .) PADA MENCIT ( Mus musculus ) JANTAN PENDAHULUAN Seksualitas pria dikendalikan oleh mekanisme fisiologis kompleks yang mempengaruhi kualitas hidup ( Chen et al ., 2019 ). Me’, 12(2), pp. 1904–1912.
Taek, M. M., Ma'arif, B., Nurmawati, D., Maulina, N., Dahayu, D., Isyrafi, M. A., ... & Muslikh, F. A. (2025). Metabolite profiling of ethanol extract of radix Uvaria rufa blume by UPLC-QToF-MS/MS and its potential aphrodisiac activity. Asian Journal of Green Chemistry, 9(4), 985-1003.
Tienforti, D., Felzani, G., Di Pasquale, A. B., & Barbonetti, A. (2025). Which PDE5 inhibitor is the most effective in the treatment of erectile dysfunction in men with spinal cord injury? A systematic review and network meta‐analysis. Andrology, 13(2), 314-322,
Fakultas Kedokteran dan Ilmu Kesehatan, Universitas Islam Negeri Maulana Malik Ibrahim.
Kurnia, K. A. et al. (2019) ‘Understanding the effect of pH on the solubility of Gamavuton-0 in the aqueous solution: Experimental and COSMO-RS modelling’, Journal of Molecular Liquids, 296, p. 111845. doi: 10.1016/J.MOLLIQ.2019.111845.
Muflihunna, A. and Sukmawati, S. (2023) ‘IN SILICO STUDY OF JAVA WOOD ( Lannea coromadelica ) AS ANTI- INFLAMMATORY IN TNF-α AND COX-2 MEDIATORS
STUDY IN SILICO KAYU JAWA ( Lannea coromadelica ) SEBAGAI ANTIINFLAMASI PADA MEDIATOR TNF-α DAN COX-2’, 1(1).
Panjikar, S. and Weiss, M.S. (2025) ‘Peptide bonds revisited’, IUCrJ, 12(Pt 3), pp. 307–321.
Available at: https://doi.org/10.1107/S2052252525002106.
Prasetiyo, A. et al. (2025) ‘In silico discovery of potential sodium-glucose cotransporter-2 (SGLT- 2) inhibitors from Smallanthus sonchifolius (Poepp.) H.Rob. via molecular docking and molecular dynamics simulation approach’, Journal of Pharmacy and Pharmacognosy Research, 13(3), pp. 716–728. Available at: https://doi.org/10.56499/jppres24.2104_13.3.716.
Putra, G. S.; Sulistyowaty, M. I.; Yahmin, Y.; Sumari, S.; Retnosari, R.; Suhud, F.; Kesuma, D.; Mardianto, R.; Sukkaew, A. and Yamauchi, T., 2025, In silicoand in vitro antimalarial activity evaluation of eugenol transformation products against Plasmodium falciparum strain 3D7, Journal of Tropical Pharmacology, 13:1–10.
Putra, G.S. et al. (2016) ‘Synthesis, molecular docking study and brine shrimp lethality test of benzoxazine and aminomethyl derivatives from eugenol’, International Journal of Pharma Research & Review, 5(4), pp. 1–11.
Putra, G.S. et al. (2025) ‘In silico and in vitro antimalarial activity evaluation of eugenol’s transformation products against Plasmodium falciparum strain 3D7 using the Trager and Jensen method’, Journal of Pharmacy & Pharmacognosy Research, 13(s1), pp. S347– S370. Available at: https://doi.org/10.56499/jppres24.2286_13.s1.347.
Shofa, A.F. et al. (2022) ‘Studi Penambatan Maya dan Prediksi Toksisitas Turunan 5-Fluorouridin Monofosfat Pada Enzim Orotidin-5-monofosfat Dekarboksilase’, 3(2), pp. 91–98. Available at: https://doi.org/10.15408/pbsj.v3i2.24524.
Siswandono (2016) Kimia Medisinal Jilid Satu. 2nd edition. Surabaya: Universitas Airlangga. Sulistyowaty, M. I.; Putra, G. S.; Budiati, T.; Indrianingsih, A. W.; Renawanti, Y. W.; Nofianti,
K. A.; Ekowati, J.; Purwitasari, N.; Saechan, C.; Zidan, S. A. H. and Yamauchi, T, 2025, Synthesis and docking studies of the functionalized dibenzylideneacetones as promising antimalarial agents, Journal of Pharmacy and Pharmacognosy Research, 13(2): 416– 430.
Taek, M.M. et al. (2024) ‘AKTIVITAS AFRODISIAK IN VIVO EKSTRAK ETANOL 70 %
AKAR LELAK ( Uvaria rufa Blume .) PADA MENCIT ( Mus musculus ) JANTAN PENDAHULUAN Seksualitas pria dikendalikan oleh mekanisme fisiologis kompleks yang mempengaruhi kualitas hidup ( Chen et al ., 2019 ). Me’, 12(2), pp. 1904–1912.
Tenggara, K.A. and Yassir, M. (2018) ‘Jurnal Biotik’, 6(1), pp. 17–34.
Agu, P. C., Afiukwa, C. A., Orji, O. U., Ezeh, E. M., Ofoke, I. H., Ogbu, C. O., Ugwuja, E. I., & Aja, P. M. (2023). Molecular docking as a tool for the discovery of molecular targets of nutraceuticals in diseases management. Scientific reports, 13(1), 13398. https://doi.org/10.1038/s41598-023-40160-2
Akdogan, N., Rawat, R., Ozden, T., Uzan, F., Deger, M., YILMAZ, I., ... & ARIDOGAN, I. (2024). Molecular docking and dynamics simulation analysis of PDE5 inhibitor candidates for erectile dysfunction treatment. European Review for Medical & Pharmacological Sciences, 28(20).
Amrulloh, L. S. W. F., Harmastuti, N., Prasetiyo, A., & Herowati, R. (2023). Analysis of molecular docking and dynamics simulation of mahogany (Swietenia macrophylla King) compounds against the PLpro enzyme SARS-COV-2. Jurnal Farmasi dan Ilmu Kefarmasian Indonesia, 10(3), 347-359.
Andersson, K.-E. (2018) PDE5 inhibitors – pharmacology and clinical applications 20 years after sildenafil discovery. British Journal of Pharmacology, 175: 2554–2565. doi: 10.1111/bph.14205.
Dahril (2017) ‘Disfungsi Ereksi’, National symposium & workshop “Aceh Surgery Update 2”, 1(September), pp. 63–79.
Dewick, P.M. (2009). Medicinal Natural Products: A Biosynthetic Approach. 3rd edn. Chichester: Wiley.
Djebli, N., Fabre, I., Boulenc, X. and Nicolas, O. (2022) ‘Cytochrome P450 inhibition and drug–drug interaction potential in drug development’, Pharmaceuticals, 15(7), 844. https://doi.org/10.3390/ph15070844
Hidayah, N., Permatasari, L., Rosmalina Hidayati, A., & Muliasari, H. (2024). In Silico Analgesic and Toxicity Analysis of Modified Paracetamol on COX-2 Receptor (PDB ID: 3LN1). Jurnal Farmasi dan Ilmu Kefarmasian Indonesia, 11 (3).
Imran, M., Jawaid, T., Alhuthali, H.M., Alrehaili, A.A., Alzahrani, A.R., Rehman, Z.U., Mbunge, E., Dzinamarira, T., 2025, Quantum-mechanically refined, dynamics-coupled, and AI-augmented elucidation of epigenetic inhibition: an in silico paradigm targeting HDAC8 of Schistosoma mansoni, Journal of Tropical Medicine 2025, 1172449. https://doi.org/10.1155/jotm/1172449
Isyrafi, M.A. (2024) Metabolite profiling ekstrak etanol 70% radiks lelak (Uvaria rufa Blume) menggunakan metode UPLC-QToF-MS/MS. Skripsi. Malang: Program Studi Farmasi Fakultas Kedokteran dan Ilmu Kesehatan, Universitas Islam Negeri Maulana Malik Ibrahim.
Kurnia, K. A. et al. (2019) ‘Understanding the effect of pH on the solubility of Gamavuton-0 in the aqueous solution: Experimental and COSMO-RS modelling’, Journal of Molecular Liquids, 296, p. 111845. doi: 10.1016/J.MOLLIQ.2019.111845.
Leboeuf, M. et al. (1982). The phytochemistry of the Annonaceae. Phytochemistry, 21(12), pp. 2783–2813.
Muflihunna, A. and Sukmawati, S. (2023) ‘IN SILICO STUDY OF JAVA WOOD ( Lannea coromadelica ) AS ANTI- INFLAMMATORY IN TNF-α AND COX-2 MEDIATORS
STUDY IN SILICO KAYU JAWA (Lannea coromadelica) SEBAGAI ANTIINFLAMASI PADA MEDIATOR TNF-α DAN COX-2’, 1(1).
Panjikar, S. and Weiss, M.S. (2025) ‘Peptide bonds revisited’, IUCrJ, 12(Pt 3), pp. 307–321.
Available at: https://doi.org/10.1107/S2052252525002106.
Pires, D. E. V., Blundell, T. L., & Ascher, D. B. (2015). pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures. Journal of Medicinal Chemistry, 58(1), 4066-4072.
Prasetiyo, A. et al. (2025) ‘In silico discovery of potential sodium-glucose cotransporter-2 (SGLT- 2) inhibitors from Smallanthus sonchifolius (Poepp.) H.Rob. via molecular docking and molecular dynamics simulation approach’, Journal of Pharmacy and Pharmacognosy Research, 13(3), pp. 716–728. Available at: https://doi.org/10.56499/jppres24.2104_13.3.716.
Putra, G. S.; Sulistyowaty, M. I.; Yahmin, Y.; Sumari, S.; Retnosari, R.; Suhud, F.; Kesuma, D.; Mardianto, R.; Sukkaew, A. and Yamauchi, T., 2025, In silicoand in vitro antimalarial activity evaluation of eugenol transformation products against Plasmodium falciparum strain 3D7, Journal of Tropical Pharmacology, 13:1–10.
Putra, G.S. et al. (2016) ‘Synthesis, molecular docking study and brine shrimp lethality test of benzoxazine and aminomethyl derivatives from eugenol’, International Journal of Pharma Research & Review, 5(4), pp. 1–11.
Putra, G.S. et al. (2025) ‘In silico and in vitro antimalarial activity evaluation of eugenol’s transformation products against Plasmodium falciparum strain 3D7 using the Trager and Jensen method’, Journal of Pharmacy & Pharmacognosy Research, 13(s1), pp. S347– S370. Available at: https://doi.org/10.56499/jppres24.2286_13.s1.347.
Shofa, A.F. et al. (2022) ‘Studi Penambatan Maya dan Prediksi Toksisitas Turunan 5-Fluorouridin Monofosfat Pada Enzim Orotidin-5-monofosfat Dekarboksilase’, 3(2), pp. 91–98. Available at: https://doi.org/10.15408/pbsj.v3i2.24524.
Siswandono (2016) Kimia Medisinal Jilid Satu. 2nd edition. Surabaya: Universitas Airlangga.
Sulistyowaty, M. I.; Putra, G. S.; Budiati, T.; Indrianingsih, A. W.; Renawanti, Y. W.; Nofianti,
K. A.; Ekowati, J.; Purwitasari, N.; Saechan, C.; Zidan, S. A. H. and Yamauchi, T, 2025, Synthesis and docking studies of the functionalized dibenzylideneacetones as promising antimalarial agents, Journal of Pharmacy and Pharmacognosy Research, 13(2): 416– 430.
Taek, M.M. et al. (2024) ‘AKTIVITAS AFRODISIAK IN VIVO EKSTRAK ETANOL 70 %
AKAR LELAK ( Uvaria rufa Blume .) PADA MENCIT ( Mus musculus ) JANTAN PENDAHULUAN Seksualitas pria dikendalikan oleh mekanisme fisiologis kompleks yang mempengaruhi kualitas hidup ( Chen et al ., 2019 ). Me’, 12(2), pp. 1904–1912.
Taek, M. M., Ma'arif, B., Nurmawati, D., Maulina, N., Dahayu, D., Isyrafi, M. A., ... & Muslikh, F. A. (2025). Metabolite profiling of ethanol extract of radix Uvaria rufa blume by UPLC-QToF-MS/MS and its potential aphrodisiac activity. Asian Journal of Green Chemistry, 9(4), 985-1003.
Tienforti, D., Felzani, G., Di Pasquale, A. B., & Barbonetti, A. (2025). Which PDE5 inhibitor is the most effective in the treatment of erectile dysfunction in men with spinal cord injury? A systematic review and network meta‐analysis. Andrology, 13(2), 314-322Kurnia, K. A. et al. (2019) ‘Understanding the effect of pH on the solubility of Gamavuton-0 in the aqueous solution: Experimental and COSMO-RS modelling’, Journal of Molecular Liquids, 296, p. 111845. doi: 10.1016/J.MOLLIQ.2019.111845.
Tenggara, K.A. and Yassir, M. (2018) ‘Jurnal Biotik’, 6(1), pp. 17–34.
Leboeuf, M. et al. (1982). The phytochemistry of the Annonaceae. Phytochemistry, 21(12), pp. 2783–2813.
Muflihunna, A. and Sukmawati, S. (2023) ‘IN SILICO STUDY OF JAVA WOOD ( Lannea coromadelica ) AS ANTI- INFLAMMATORY IN TNF-α AND COX-2 MEDIATORS
STUDY IN SILICO KAYU JAWA ( Lannea coromadelica ) SEBAGAI ANTIINFLAMASI PADA MEDIATOR TNF-α DAN COX-2’, 1(1).
Panjikar, S. and Weiss, M.S. (2025) ‘Peptide bonds revisited’, IUCrJ, 12(Pt 3), pp. 307–321.
Available at: https://doi.org/10.1107/S2052252525002106.
Pires, D. E. V., Blundell, T. L., & Ascher, D. B. (2015). pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures. Journal of Medicinal Chemistry, 58(1), 4066-4072.
Prasetiyo, A. et al. (2025) ‘In silico discovery of potential sodium-glucose cotransporter-2 (SGLT- 2) inhibitors from Smallanthus sonchifolius (Poepp.) H.Rob. via molecular docking and molecular dynamics simulation approach’, Journal of Pharmacy and Pharmacognosy Research, 13(3), pp. 716–728. Available at: https://doi.org/10.56499/jppres24.2104_13.3.716.
Putra, G. S.; Sulistyowaty, M. I.; Yahmin, Y.; Sumari, S.; Retnosari, R.; Suhud, F.; Kesuma, D.; Mardianto, R.; Sukkaew, A. and Yamauchi, T., 2025, In silicoand in vitro antimalarial activity evaluation of eugenol transformation products against Plasmodium falciparum strain 3D7, Journal of Tropical Pharmacology, 13:1–10.
Putra, G.S. et al. (2016) ‘Synthesis, molecular docking study and brine shrimp lethality test of benzoxazine and aminomethyl derivatives from eugenol’, International Journal of Pharma Research & Review, 5(4), pp. 1–11.
Putra, G.S. et al. (2025) ‘In silico and in vitro antimalarial activity evaluation of eugenol’s transformation products against Plasmodium falciparum strain 3D7 using the Trager and Jensen method’, Journal of Pharmacy & Pharmacognosy Research, 13(s1), pp. S347– S370. Available at: https://doi.org/10.56499/jppres24.2286_13.s1.347.
Shofa, A.F. et al. (2022) ‘Studi Penambatan Maya dan Prediksi Toksisitas Turunan 5-Fluorouridin Monofosfat Pada Enzim Orotidin-5-monofosfat Dekarboksilase’, 3(2), pp. 91–98. Available at: https://doi.org/10.15408/pbsj.v3i2.24524.
Siswandono (2016) Kimia Medisinal Jilid Satu. 2nd edition. Surabaya: Universitas Airlangga. Sulistyowaty, M. I.; Putra, G. S.; Budiati, T.; Indrianingsih, A. W.; Renawanti, Y. W.; Nofianti,
K. A.; Ekowati, J.; Purwitasari, N.; Saechan, C.; Zidan, S. A. H. and Yamauchi, T, 2025, Synthesis and docking studies of the functionalized dibenzylideneacetones as promising antimalarial agents, Journal of Pharmacy and Pharmacognosy Research, 13(2): 416– 430.
Taek, M.M. et al. (2024) ‘AKTIVITAS AFRODISIAK IN VIVO EKSTRAK ETANOL 70 %
AKAR LELAK ( Uvaria rufa Blume .) PADA MENCIT ( Mus musculus ) JANTAN PENDAHULUAN Seksualitas pria dikendalikan oleh mekanisme fisiologis kompleks yang mempengaruhi kualitas hidup ( Chen et al ., 2019 ). Me’, 12(2), pp. 1904–1912.
Taek, M. M., Ma'arif, B., Nurmawati, D., Maulina, N., Dahayu, D., Isyrafi, M. A., ... & Muslikh, F. A. (2025). Metabolite profiling of ethanol extract of radix Uvaria rufa blume by UPLC-QToF-MS/MS and its potential aphrodisiac activity. Asian Journal of Green Chemistry, 9(4), 985-1003.
Tienforti, D., Felzani, G., Di Pasquale, A. B., & Barbonetti, A. (2025). Which PDE5 inhibitor is the most effective in the treatment of erectile dysfunction in men with spinal cord injury? A systematic review and network meta‐analysis. Andrology, 13(2), 314-322,
Fakultas Kedokteran dan Ilmu Kesehatan, Universitas Islam Negeri Maulana Malik Ibrahim.
Kurnia, K. A. et al. (2019) ‘Understanding the effect of pH on the solubility of Gamavuton-0 in the aqueous solution: Experimental and COSMO-RS modelling’, Journal of Molecular Liquids, 296, p. 111845. doi: 10.1016/J.MOLLIQ.2019.111845.
Muflihunna, A. and Sukmawati, S. (2023) ‘IN SILICO STUDY OF JAVA WOOD ( Lannea coromadelica ) AS ANTI- INFLAMMATORY IN TNF-α AND COX-2 MEDIATORS
STUDY IN SILICO KAYU JAWA ( Lannea coromadelica ) SEBAGAI ANTIINFLAMASI PADA MEDIATOR TNF-α DAN COX-2’, 1(1).
Panjikar, S. and Weiss, M.S. (2025) ‘Peptide bonds revisited’, IUCrJ, 12(Pt 3), pp. 307–321.
Available at: https://doi.org/10.1107/S2052252525002106.
Prasetiyo, A. et al. (2025) ‘In silico discovery of potential sodium-glucose cotransporter-2 (SGLT- 2) inhibitors from Smallanthus sonchifolius (Poepp.) H.Rob. via molecular docking and molecular dynamics simulation approach’, Journal of Pharmacy and Pharmacognosy Research, 13(3), pp. 716–728. Available at: https://doi.org/10.56499/jppres24.2104_13.3.716.
Putra, G. S.; Sulistyowaty, M. I.; Yahmin, Y.; Sumari, S.; Retnosari, R.; Suhud, F.; Kesuma, D.; Mardianto, R.; Sukkaew, A. and Yamauchi, T., 2025, In silicoand in vitro antimalarial activity evaluation of eugenol transformation products against Plasmodium falciparum strain 3D7, Journal of Tropical Pharmacology, 13:1–10.
Putra, G.S. et al. (2016) ‘Synthesis, molecular docking study and brine shrimp lethality test of benzoxazine and aminomethyl derivatives from eugenol’, International Journal of Pharma Research & Review, 5(4), pp. 1–11.
Putra, G.S. et al. (2025) ‘In silico and in vitro antimalarial activity evaluation of eugenol’s transformation products against Plasmodium falciparum strain 3D7 using the Trager and Jensen method’, Journal of Pharmacy & Pharmacognosy Research, 13(s1), pp. S347– S370. Available at: https://doi.org/10.56499/jppres24.2286_13.s1.347.
Shofa, A.F. et al. (2022) ‘Studi Penambatan Maya dan Prediksi Toksisitas Turunan 5-Fluorouridin Monofosfat Pada Enzim Orotidin-5-monofosfat Dekarboksilase’, 3(2), pp. 91–98. Available at: https://doi.org/10.15408/pbsj.v3i2.24524.
Siswandono (2016) Kimia Medisinal Jilid Satu. 2nd edition. Surabaya: Universitas Airlangga. Sulistyowaty, M. I.; Putra, G. S.; Budiati, T.; Indrianingsih, A. W.; Renawanti, Y. W.; Nofianti,
K. A.; Ekowati, J.; Purwitasari, N.; Saechan, C.; Zidan, S. A. H. and Yamauchi, T, 2025, Synthesis and docking studies of the functionalized dibenzylideneacetones as promising antimalarial agents, Journal of Pharmacy and Pharmacognosy Research, 13(2): 416– 430.
Taek, M.M. et al. (2024) ‘AKTIVITAS AFRODISIAK IN VIVO EKSTRAK ETANOL 70 %
AKAR LELAK ( Uvaria rufa Blume .) PADA MENCIT ( Mus musculus ) JANTAN PENDAHULUAN Seksualitas pria dikendalikan oleh mekanisme fisiologis kompleks yang mempengaruhi kualitas hidup ( Chen et al ., 2019 ). Me’, 12(2), pp. 1904–1912.
Tenggara, K.A. and Yassir, M. (2018) ‘Jurnal Biotik’, 6(1), pp. 17–34.
Published
2026-08-08
How to Cite
MA’ARIF, Burhan et al.
Molecular Docking and Admet Analysis of Metabolite- Profiling-Derived Compounds from 70% Ethanol Extract of Uvaria Rufa Roots As Candidates for Erectile Dysfunction Therapy.
Proceedings of International Pharmacy Ulul Albab Conference and Seminar (PLANAR), [S.l.], v. 5, p. 33-46, aug. 2026.
ISSN 2827-7848.
Available at: <https://conferences.uin-malang.ac.id/index.php/planar/article/view/3866>. Date accessed: 31 aug. 2026.
doi: https://doi.org/10.18860/planar.v5i0.3866.
Issue
Section
Articles
This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
