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All Journal JURNAL MANAJEMEN DAN PELAYANAN FARMASI (Journal of Management and Pharmacy Practice) Jurnal Pengabdian Kepada Masyarakat (Mediteg) Jurnal Ilmiah Medicamento Jurnal Insan Farmasi Indonesia Jurnal Inkofar Jurnal Bakti Untuk Negeri Journal of Pharmaceutical and Sciences. Jurnal Pengabdian Masyarakat Panacea Borneo Journal of Pharmacy
Akbar, Nabila Hadiah
Program Studi Farmasi Universitas Lambung Mangkurat, Kalimatan Selatan
Agriculture, Biological Sciences & Forestry Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Computer Science & IT Control & Systems Engineering Dentistry Economics, Econometrics & Finance Education Engineering Environmental Science Health Professions Immunology & microbiology Industrial & Manufacturing Engineering Materials Science & Nanotechnology Medicine & Pharmacology Neuroscience Nursing Physics Public Health Social Sciences Transportation Veterinary

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Molecular Docking and In Silico Evaluation of Beluntas (Pluchea indica) Phytochemicals as Potential Angiotensin-Converting Enzyme Inhibitors for Hypertension Treatment Rasjava, Achmad Ramadhanna’il; Akbar, Nabila Hadiah; Arfan, Aulia Rhamdani; Wardani, Dyah Ayu Pramoda; Putra, Aditya Maulana Perdana; Muslimawati, Khoirunnisa; Buih, Putri Helena Junjung; Fakih, Taufik Muhammad
Borneo Journal of Pharmacy Vol. 9 No. 1 (2026): Borneo Journal of Pharmacy
Publisher : Institute for Research and Community Services Universitas Muhammadiyah Palangkaraya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.33084/bjop.v9i1.9706

Abstract

Hypertension remains a major global health concern due to its high prevalence and strong association with cardiovascular diseases and kidney failure. A key component of blood pressure regulation is the Angiotensin-Converting Enzyme (ACE), which catalyzes the conversion of Angiotensin I into the vasoconstrictor Angiotensin II, making it a primary target for antihypertensive drugs. Although synthetic ACE inhibitors such as ramiprilat are effective, their use is often associated with adverse effects, highlighting the need for safer alternatives. This study employs molecular docking and in silico analysis to evaluate the potential of phytochemicals from beluntas (Pluchea indica) as natural ACE inhibitors. A total of 110 phytoconstituents were screened for pharmacokinetic properties using ADMET analysis, leading to the selection of 20 ligands for docking simulations. Among these, 4,5-di-O-caffeoylquinic acid exhibited the highest binding affinity (-9.409 kcal/mol), followed by di-O-caffeoylquinic acid (-8.984 kcal/mol) and quercetin-3-O-β-D-galactopyranoside (-8.372 kcal/mol). These compounds demonstrated stronger binding affinities than the ACE natural substrate, Angiotensin I (-7.133 kcal/mol), and the ACE inhibitor, ramiprilat (-8.717 kcal/mol), suggesting their potential as competitive ACE inhibitors. The binding interactions of these compounds were characterized by hydrogen bonding with key catalytic residues (HIS368, GLU368), electrostatic stabilization, and hydrophobic interactions within the enzyme active site. Notably, caffeoylquinic acid derivatives closely mimicked the binding mode of ramiprilat, whereas quercetin glycosides exhibited a distinct interaction pattern, indicating a possible alternative inhibitory mechanism. These findings provide evidence supporting the potential of P. indica phytochemicals as natural ACE inhibitors and warrant further investigation into their therapeutic applications in hypertension management.
Co-Authors Alfandani, Gina Amalia , Adhindha Aprilianes, Alif Vera Arfan, Aulia Rhamdani Arnida Arnida Buih , Putri Helena Junjung Buih, Putri Helena Junjung Candra Wijaya Candra Wijaya, Candra Deni Setiawan Farendina Suarantika Herningtyas Nautika Lingga Khalid, Ega Rezkyan Khoirunnisa Muslimawati Khumaira Sari, Anna Liling Triyasmono Muhammad Ikhwan Rizki Muhammad Muhatadin Jamil Muhammad Zaini Muliyani Muliyani Muliyani Muslimawati , Khoirunnisa Nani Kartinah Nashrul Wathan Nazhipah Isnani Noor Rizkiyah Nurul Mardiati Okta Muthia Sari Okta Sari, Okta Putra , Aditya Maulana Perdana Putra, Aditya Maulana Perdana Putri , Dhea Juliana Rasjava, Achmad Ramadhanna’il Salsabila, Risma Zahra Salwa, Helmina Sandi, Dita Ayulia Dwi Sari, Risa Purnama Sutomo Sutomo Taufik Muhammad Fakih Vinda Maharani Patricia Widya Krestina, Luqman Hakim, Dyah Ayu Pramoda Wardani,