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All Journal Jurnal Ilmu Kefarmasian Indonesia Journal of Natural Product for Degenerative Diseases
Syamsudin Abdillah
Department of Biomedicine and Clinical Pharmacy, Faculty of Pharmacy, Universitas Pancasila, Jakarta, 12640, Indonesia
Biochemistry, Genetics & Molecular Biology Health Professions Medicine & Pharmacology Public Health

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Potential of bioactive compounds Piper betle L. as angiotensin converting enzyme inhibitors: molecular docking study and in silico analysis evaluation of physicochemical properties, drug-likeness, and toxicity Agus Kurniawan; Ernawati Sinaga; Muhammad Hanafi; Puspa Dewi Narrij Lotulung; Syamsudin Abdillah
JURNAL ILMU KEFARMASIAN INDONESIA Vol. 24 No. 1 (2026): JIFI
Publisher : Faculty of Pharmacy, Universitas Pancasila

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35814/jifi.v24i1.2083

Abstract

Hypertension remains a major global health burden, with angiotensin converting enzyme (ACE) representing a central therapeutic target in blood pressure regulation via the RAAS. Although synthetic ACE inhibitors are clinically effective, their long-term use is frequently associated with adverse effects, motivating the search for safer alternative agents. Piper betle L. is a medicinal plant rich in diverse bioactive phytochemicals with reported cardiovascular benefits. This study aimed to systematically evaluate the ACE inhibitory potential of Piper betle leaf constituents using an integrated in silico approach. A total of 43 compounds were docked against human ACE (PDB ID: 1UZF) using the PLANTS algorithm, with protocol validation performed by captopril redocking. Binding affinities and key interactions were analyzed, followed by prediction of physicochemical properties, drug-likeness, and toxicity using ADMETlab 3.0 and ProTox-3.0. Docking results revealed that several compounds, including cerebrosides, lignans, and long-chain esterified phenolics, exhibited strong predicted binding to ACE. However, many high-affinity ligands showed unfavorable physicochemical characteristics, low quantitative estimates of drug-likeness, and multiple medicinal chemistry rule violations. In contrast, Piperenamide A and Piperenamide B demonstrated a balanced profile, combining stable ACE binding with favorable physicochemical properties, compliance with Lipinski’s Rule of Five, and low predicted toxicity. Simple phenolic compounds displayed good safety profiles despite moderate binding affinity. Overall, this integrative in silico analysis highlights compounds derived from Piper betle L. leaves as a promising natural source of ACE-inhibitory scaffolds and provides a rational framework for subsequent experimental validation and lead optimization in antihypertensive drug discovery.
Comparative Angiotensin-Converting Enzyme Inhibitory Activity of Solvent Fractions from Piper betle L., Morinda citrifolia L., and Dracaena angustifolia Roxb. Agus Kurniawan; Esti Mumpuni; Ernawati Sinaga; Muhammad Hanafi; Puspa Dewi Narrij Lotulung; Syamsudin Abdillah
Journal of Natural Product for Degenerative Diseases Vol. 4 No. 1 (2026): JNPDD September
Publisher : Faculty of Pharmacy Universitas Pancasila

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.58511/jnpdd.v4i1.10256

Abstract

Hypertension is a major cardiovascular risk factor, and angiotensin-converting enzyme (ACE) inhibition remains a key strategy for its management. The present study aimed to compare the ACE inhibitory activity of solvent fractions obtained from Piper betle L. leaves, Morinda citrifolia L. fruits, and Dracaena angustifolia Roxb. leaves. Ethanolic extracts were fractionated by liquid–liquid partitioning using n-hexane, ethyl acetate, and water. Fraction yields were determined, and in vitro ACE inhibitory activity was evaluated at 100 µg/mL using the ACE Kit–WST assay. Statistical analysis was performed using Welch ANOVA followed by the Games–Howell post hoc test. The aqueous fractions consistently produced the highest yields (56.10–87.99%), whereas the ethyl acetate fractions yielded the lowest amounts (5.15–14.47%). ACE inhibitory activity varied markedly among fractions, ranging from 28.23 ± 1.91% to 95.88 ± 0.89%. The ethyl acetate fraction of P. betle exhibited the strongest ACE inhibitory activity (95.88 ± 0.89%) and showed no significant difference from captopril (p = 0.103). In contrast, the highest activities of M. citrifolia and D. angustifolia were observed in the ethyl acetate (51.35 ± 0.94%) and n-hexane (59.68 ± 3.30%) fractions, respectively. These findings demonstrate that solvent fractionation effectively enriches ACE-inhibitory constituents and identify the ethyl acetate fraction of P. betle as a promising source of natural ACE inhibitors for further antihypertensive drug development.
Co-Authors Agus Kurniawan Agus Kurniawan Ernawati Sinaga Esti Mumpuni Muhammad Hanafi Muhammad Hanafi Puspa Dewi Narrij Lotulung Puspa Dewi Narrij Lotulung