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All Journal JSKK (Jurnal Sains Keolahragaan dan Kesehatan) JURNAL FARMASIMED (JFM) Pharmaceutical And Biomedical Sciences Journal (PBSJ) Jurnal Kolaboratif Sains Jurnal Riset Rumpun Ilmu Kedokteran (JURRIKE) Jurnal Riset Rumpun Ilmu Kesehatan (JURRIKES) Jurnal Sains dan Ilmu Terapan Journal of Innovative and Creativity Jurnal Kesehatan Bakti Tunas Husada Obat: Jurnal Riset Ilmu Farmasi dan Kesehatan Journal of Public Health Science (JoPHS) Galen: Jurnal Ilmu Farmasi dan Kesehatan
Saeful Amin
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Religion Agriculture, Biological Sciences & Forestry Humanities Biochemistry, Genetics & Molecular Biology Chemistry Civil Engineering, Building, Construction & Architecture Computer Science & IT Decision Sciences, Operations Research & Management Economics, Econometrics & Finance Education Engineering Environmental Science Health Professions Languange, Linguistic, Communication & Media Law, Crime, Criminology & Criminal Justice Mathematics Medicine & Pharmacology Neuroscience Nursing Public Health Social Sciences Veterinary Other

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PENDEKATAN IN SILICO MELALUI QSAR DAN MOLECULAR DYNAMICS: TINJAUAN SISTEMATIS KANDIDAT OBAT ANTIBAKTERI RESISTEN Salsa Zahra Afiatun Nisa; Saeful Amin
Journal of Public Health Science Vol. 2 No. 3 (2025): September
Publisher : Yayasan Nuraini Ibrahim Mandiri

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.70248/jophs.v2i3.3134

Abstract

Resistensi antibakteri merupakan ancaman serius bagi kesehatan global yang menuntut penemuan kandidat obat baru melalui pendekatan inovatif. Penelitian ini bertujuan untuk meninjau secara sistematis penerapan metode komputasi Quantitative Structure–Activity Relationship (QSAR) dan Molecular Dynamics (MD) dalam pengembangan obat antibakteri terhadap bakteri resisten. Kajian dilakukan menggunakan metode Systematic Literature Review (SLR) berdasarkan pedoman PRISMA dengan menelusuri publikasi ilmiah periode 2015–2025 yang relevan. Proses seleksi dan analisis literatur dilakukan untuk mengidentifikasi peran QSAR dan MD dalam prediksi, validasi, serta optimasi senyawa antibakteri potensial. Hasil kajian menunjukkan bahwa QSAR mampu memprediksi potensi aktivitas antibakteri berdasarkan hubungan kuantitatif antara struktur kimia dan aktivitas biologis, sedangkan MD berperan dalam mengevaluasi kestabilan kompleks ligan–protein serta mekanisme interaksi molekuler pada kondisi biologis simulatif. Target protein yang sering dikaji meliputi InhA, DNA gyrase, topoisomerase IV, IKK-β, sigmacidins, dan penicillin-binding protein (PBP), dengan fokus pada patogen prioritas seperti Staphylococcus aureus (MRSA), Pseudomonas aeruginosa, dan Streptococcus spp. Temuan ini menegaskan bahwa integrasi QSAR dan MD menghasilkan pendekatan komplementer yang efektif dalam mengidentifikasi serta memvalidasi kandidat molekul dengan aktivitas antibakteri tinggi, sehingga pendekatan in silico berbasis QSAR dan MD berpotensi menjadi strategi penting dalam percepatan penemuan obat untuk menghadapi krisis resistensi antibiotik di masa mendatang.
EKSPLORASI POTENSI SENYAWA BAHAN ALAM SEBAGAI KANDIDAT ANTIKANKER PARU MELALUI PENDEKATAN MOLECULAR DOCKING: SUATU TINJAUAN LITERATUR latifa, Ainun; Saeful Amin
Journal of Public Health Science Vol. 2 No. 3 (2025): September
Publisher : Yayasan Nuraini Ibrahim Mandiri

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.70248/jophs.v2i3.3136

Abstract

Kanker paru masih menjadi salah satu penyebab utama kematian akibat kanker di seluruh dunia, dengan karakteristik heterogenitas molekuler yang kompleks serta munculnya resistensi terhadap berbagai terapi konvensional. Sumber daya alam diketahui mengandung beragam senyawa bioaktif yang berpotensi dikembangkan sebagai agen antikanker. Kemajuan teknologi komputasi, khususnya molecular docking, menghadirkan peluang baru dalam mengungkap interaksi senyawa alami dengan protein target pada kanker paru secara lebih efisien, cepat, dan hemat biaya. Artikel tinjauan literatur ini bertujuan menelaah penelitian-penelitian yang mengkaji potensi senyawa alam terhadap target kanker paru melalui pendekatan molecular docking. Proses penelusuran dilakukan pada basis data PubMed, ScienceDirect, dan Google Scholar dengan cakupan publikasi tahun 2015–2025. Berdasarkan hasil kajian, sejumlah senyawa seperti piperlongumine, artocarpin, antosianin, dan nordamnacanthal terbukti memiliki afinitas ikatan yang tinggi terhadap target molekuler penting, antara lain EGFR, PDGFR-α, PTGS2, dan PPARG. Nilai skor docking yang tinggi menunjukkan potensi aktivitas biologis, meskipun tetap membutuhkan verifikasi lanjutan melalui penelitian in vitro maupun in vivo. Dengan demikian, molecular docking dapat dipandang sebagai langkah awal yang krusial dalam eksplorasi obat berbasis bahan alam untuk terapi kanker paru serta menjadi fondasi bagi pengembangan kandidat obat baru di masa mendatang.
Senyawa Alami sebagai Kandidat Obat Antikanker: Suatu Tinjauan Kimia Medisinal Cheriel Dhiya Nazwa Alivia; Saeful Amin
OBAT: Jurnal Riset Ilmu Farmasi dan Kesehatan Vol. 3 No. 6 (2025): November: OBAT: Jurnal Riset Ilmu Farmasi dan Kesehatan
Publisher : Asosiasi Riset Ilmu Kesehatan Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.61132/obat.v3i6.1865

Abstract

Cancer remains a major challenge in modern medicine due to drug resistance and the adverse effects of conventional therapies, making it one of the leading causes of death worldwide. Continuous scientific efforts aim to discover safer and more effective treatments. Owing to their structural diversity, strong bioactivity, and relatively low toxicity, natural compounds show great promise as sources of anticancer drug candidates. This article aims to explore the role of medicinal chemistry in investigating, modifying, and optimizing natural bioactive compounds to develop more effective, selective, and stable anticancer agents with improved bioavailability. A narrative review was conducted using scientific literature published between 2020 and 2025 from PubMed, ScienceDirect, Google Scholar, and ResearchGate. The findings indicate that eugenol, berberine, hesperidin, piperine, and quercetin exhibit anticancer activities through apoptosis induction, inhibition of proliferation, and antioxidant and anti-inflammatory mechanisms. Modern medicinal chemistry relies on understanding structure–activity relationships (SAR), chemical modification, and nanoparticle formulation to enhance biological performance. In addition, in silico techniques such as molecular docking and QSAR analysis are applied to study ligands and receptors and predict bioavailability improvements. The development of natural products as rational, effective, and safe anticancer drug candidates is strengthened by integrating experimental, computational, and pharmaceutical approaches.
Eksplorasi Kimia Medisinal untuk Terapi Kolesterol Tinggi : Analisis Struktur-Aktivitas dan Target Molekuler Obat Saeful Amin; Putri Nasywa Nabilah Ma’rifatillah; Intan Permatasari; Siti Maryam
JURNAL RISET RUMPUN ILMU KESEHATAN Vol. 4 No. 1 (2025): April : Jurnal Riset Rumpun Ilmu Kesehatan
Publisher : Pusat riset dan Inovasi Nasional

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.55606/jurrikes.v4i1.4392

Abstract

Hypercholesterolemia is a significant global health problem, with a high prevalence in Indonesia. Although conventional therapies such as statins have been the mainstay of treatment, limited efficacy and side effects necessitate the development of new, more effective and selective drugs. This article explores the role of medicinal chemistry in the discovery and development of cholesterol-lowering drugs, focusing on structure-activity analysis (SAR) and molecular targets. Through structure-based approaches, compounds such as statins and PCSK9 inhibitors have been optimized to increase affinity for biological targets. In addition, exploration of new targets and formulation innovations have shown great potential in improving therapeutic efficacy. Thus, medicinal chemistry contributes significantly to providing safer and more effective therapeutic solutions for the management of hypercholesterolemia.
Literature Review: Analisis Khasiat Tanaman Pala (Myristica Fragnans Houtt) dalam Pengobatan Halitosis Oleh Bakteri Saeful Amin; Naila Naziba; Hayuning Putri Ambi; Salsabila Sasikirana
JURNAL RISET RUMPUN ILMU KESEHATAN Vol. 4 No. 1 (2025): April : Jurnal Riset Rumpun Ilmu Kesehatan
Publisher : Pusat riset dan Inovasi Nasional

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.55606/jurrikes.v4i1.4475

Abstract

Halitosis, or bad breath, is a multifactorial condition that is often caused by anaerobic bacterial activity in the oral cavity, especially on the dorsum surface of the tongue. The use of natural ingredients as an alternative halitosis treatment is a concern, one of which is the nutmeg plant (Myristica fragrans), which has various active compounds such as essential oils, saponins, flavonoids, and alkaloids. This study aims to assess the potential of nutmeg plants in inhibiting the growth of bacteria that cause halitosis through a literature review of 30 national and international journals within the last five years. The results showed that nutmeg extracts, both from seeds, pulp, and leaves, have antibacterial activity against various types of halitosis-causing bacteria such as Streptococcus mutans, Staphylococcus aureus, and Escherichia coli. This activity is obtained through the mechanism of cell membrane damage and inhibition of bacterial cell wall synthesis by bioactive compounds in nutmeg plants. Therefore, nutmeg has potential as a natural antibacterial agent in the management of halitosis.
Potensi Kaempferol dan Kalkon Tergeranilasi Sebagai Kandidat Terapi Penyakit Jantung Koroner (PJK) Melalui Pendekatan Molecular Docking Saeful Amin; Tevani Almanda Ramdani; Maitsa Gita Salsabila; Teguh Nizar Zulmi
JURNAL RISET RUMPUN ILMU KESEHATAN Vol. 4 No. 1 (2025): April : Jurnal Riset Rumpun Ilmu Kesehatan
Publisher : Pusat riset dan Inovasi Nasional

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.55606/jurrikes.v4i1.4504

Abstract

Coronary heart disease (CHD) is one of the leading causes of death worldwide due to impaired blood and oxygen supply to the heart muscle. This study aims to explore the potential of two natural compounds—kaempferol from Moringa oleifera and geranylated chalcone (GTDC) from Artocarpus altilis—as therapeutic candidates for CHD through a molecular docking approach. Medicinal chemistry analysis revealed that kaempferol exhibits significant affinity for the NF-κB protein, forming key hydrogen bonds with residues involved in the inflammatory process of atherosclerosis. Meanwhile, GTDC demonstrates strong binding to the P2Y12 receptor, which plays a crucial role in platelet aggregation, with a docking score lower than that of the natural ligand ADP. Structurally, hydroxyl group positioning and the lipophilic geranyl chain enhance both bioactivity and pharmacokinetic properties. In conclusion, a medicinal chemistry approach involving in silico docking, structure–activity relationship (SAR) analysis, and ligand optimization strategies confirms the potential of kaempferol and GTDC as promising multifunctional therapeutic agents for CHD. Further validation through in vivo studies and clinical testing is required.
Peran Kimia Medisinal dalam Pengembangan Obat Anti Sars Cov-2: Eksplorasi Senyawa Bioaktif dari Teh Hijau (Camellia Sinensis) Fitya Fithrotun Najiah; Citra Kusumaningsih; Saeful Amin; Hanifiani Kamila
JURNAL RISET RUMPUN ILMU KESEHATAN Vol. 4 No. 1 (2025): April : Jurnal Riset Rumpun Ilmu Kesehatan
Publisher : Pusat riset dan Inovasi Nasional

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.55606/jurrikes.v4i1.4505

Abstract

COVID-19 is a viral respiratory disease that has caused a global health emergency and was declared a pandemic by the World Health Organization. The lack of certain drug molecules or treatment strategies for this disease is making it worse. Therefore, effective drug molecules are urgently needed to fight COVID-19. Specific therapies for the SARS-COV2 virus are still being developed in several countries around the world. One of the molecular targets that is thought to be specific to SARS-COV 2 is 3CLpro or the main protease of the COVID-19 virus which is an important enzyme to be able to replicate related viruses. The purpose of this study is to explore the role of medicinal chemistry in the development of anti-sars-cov 2 drugs through the exploration of bioactive compounds from natural sources, namely green tea. Green tea (Camellia sinensis) also contains eight native monomeric catechins or polyphenolic compounds. The method used was literature review with analysis of 3 selected articles from international databases such as PubMed, ScienceDirect, and Springer, as well as SINTA accredited national journals. The results showed that all test compounds except caffein had stronger binding energy than lopinavir. Epicatecin and catechin have the same binding energy value as lopinavir, which is -7.1 kcal/mol. Catechin gallate and epicatechin gallate have the strongest bond among all test compounds because they have the most negative AG, namely -9.0 and 8.2 kcal/mol.
Studi Literatur : Penambatan Senyawa Komponen Tanaman Kumis Kucing ( Orthosiphon Stamineus Benth ) Sebagai Diuretik Menggunakan Metode Docking Sefira Novi Ariyanto; Saeful Amin; Eva Sucianti; Fitria Mutiara Rohmah
JURNAL RISET RUMPUN ILMU KESEHATAN Vol. 4 No. 1 (2025): April : Jurnal Riset Rumpun Ilmu Kesehatan
Publisher : Pusat riset dan Inovasi Nasional

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.55606/jurrikes.v4i1.4511

Abstract

Orthosiphon stamineus Benth., commonly known as kumis kucing, is a widely recognized medicinal herb in traditional medicine, particularly valued for its diuretic properties. This study aims to evaluate the potential of active compounds in O. stamineus as diuretic agents through an in silico approach using molecular docking methods. A total of 98 compounds were screened against three diuretic target receptors: 1Z9Y (furosemide receptor), 3HS4 (acetazolamide receptor), and 3VHU (spironolactone receptor). The docking results revealed that lithospermic acid I, dicaffeoyl tartaric acid, and orthosiponone C exhibited lower binding energies compared to standard ligands, indicating higher affinity and stronger molecular interaction stability. Molecular visualization showed that these compounds formed specific interactions, such as hydrogen bonds and π-π stacking, resembling the binding mechanisms of synthetic diuretics. This study highlights the significant potential of O. stamineus to be developed into a natural diuretic phytopharmaceutical. However, further validation through in vitro and in vivo studies is necessary to confirm their efficacy and safety in complex biological systems.
Prediksi Aktivitas Antikanker Babandotan dengan Pendekatan Kimia Medisinal dan Komputasi In Silico Nazwa Cahya Kamila; Saeful Amin; Ai Sriwahyuni; Azzindani Januar
JURNAL RISET RUMPUN ILMU KESEHATAN Vol. 4 No. 1 (2025): April : Jurnal Riset Rumpun Ilmu Kesehatan
Publisher : Pusat riset dan Inovasi Nasional

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.55606/jurrikes.v4i1.4575

Abstract

This research aims to explore the potential of secondary metabolites from babandotan plant (Ageratum conyzoides L.) as breast cancer drug candidates through a medicinal chemistry approach using in silico studies. Breast cancer has the highest prevalence among women in Indonesia, with conventional treatments often causing serious side effects, prompting the search for new anticancer agents from natural sources. Babandotan plant (Ageratum conyzoides L.) has been empirically proven to have cytotoxic effects against cancer cells and possesses various pharmacological activities with anticancer potential based on its bioactive compounds such as flavonoids, terpenoids, alkaloids, and sterols.
Kajian Potensi Senyawa Aktif Bahan Alam sebagai Inhibitor Human Epidermal Growth Factor Receptor 2 (Her-2) pada Kanker Payudara : Kajian Penambatan Molekuler Saeful Amin; Anantha Puspatiara; Fina Awaliah; Widiya Zulvania
JURNAL RISET RUMPUN ILMU KESEHATAN Vol. 4 No. 1 (2025): April : Jurnal Riset Rumpun Ilmu Kesehatan
Publisher : Pusat riset dan Inovasi Nasional

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.55606/jurrikes.v4i1.4602

Abstract

Breast cancer is the most prevalent type of cancer in women worldwide, with approximately 2.3 million new cases or 11.7% of all cancer cases. Human Epidermal Growth Factor Receptor 2 (HER-2) is one of the important therapeutic targets in breast cancer that is overexpressed in 15-25% of cases. Conventional cancer treatments such as chemotherapy often cause adverse side effects, so safer alternative therapies are needed. This study aims to assess the potential of active compounds from medicinal plants as HER-2 inhibitors through a molecular docking approach. The literature review method was used by analysing related research articles in the last five years obtained from PubMed and Google Scholar databases. The results showed that several active compounds have high potential as HER-2 inhibitors, including beta cystosterol from guava leaves (Psidium guajava L.) with a binding energy value of -12.3 kcal/mol, vitexin from dandang gendis (Clinacanthus nutans L.) with a value of -9.3 kcal/mol, and isovitexin from basil mekah (Ocimum gratissimum) with a value of -9.11 kcal/mol. These findings provide a basis for further development of natural active compounds as potential breast anticancer drug candidates with minimal side effects.
Co-Authors Adi Budi Ramadhan, Adi Budi Ramadhan Adisti Rahma Ahmad, Zahratunnisa Ai Nuraisah Ai Sriwahyuni Alfi Nurul Aini Alika Rahma Kalimatillah Aliya Fayyaza Khairun Nisa Alya Nisrina Fauziyyah Amir Mursadad Anantha Puspatiara Andri Prasetiyo Anwar, Reza Jakaria Azriel Pratama, Arryza Azzindani Januar Boogie, Ridho Cheriel Dhiya Nazwa Alivia Dea Wulandari Dheana Ratu Hazlisa Dhearlyn Astania Oxtavia Amir Dinda Nurhayati Famili Dini Aryani Esti Mumpuni Eva Sucianti Fadhiilah Nur Fariidah Fathila Azahra, Fildza Fina Awaliah Fitria Mutiara Rohmah Fitya Fithrotun Najiah Galih Hamdani Riansyah Gani Gusdayan Hanifiani Kamila Hasny Dwi Rahman Hayuning Putri Ambi Hendra Komara Hidayah, Nauval Aqil Inggit Suci Listya Innayatulloh, Risma Intan Permatasari Jayanty, Rizka Sri Jelin Mutiara Guswara Latifa, Ainun Lidiasari, Alda Lidiasari Maitsa Gita Salsabila Moch. Ikhsan Fauzi Naila Naziba Nandita Marsya Putri Utami Nazmi Tri Harja Nazwa Cahya Kamila Neng Mirna Wati Dewi Neng Padia Amelia Nurkholidatunnisa, Wulan Nurlichan, Suci Rahayu Oktaviani, Rissa Aenur Pratama, Bryan Restu Putri Nasywa Nabilah Ma’rifatillah Putri, Amyla Putri Nurul Nazmi restu rianingsih Reza Fathurrahman Sabrina Putri Mutiara Fajrin Salla Sabillah Salsa Zahra Afiatun Nisa Salsabila Sasikirana Sefira Novi Ariyanto Sekar Harsti Rahmadhani Setiawati, Dede Evita Shilvia Siti Nurohmah Silma Lutfi Farwah Silvia Dwi Putri Siti Maryam Slamet Ibrahim - Solihah, Adilla Nurafdilla Suci Mega Rahmi Suryaman, Novita Deris Teguh Nizar Zulmi Tevani Almanda Ramdani Tiara Oktavia Ramadhan Tsani, Ghani Angga Widiya Zulvania