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All Journal Indonesian Journal of Pharmaceutical Science and Technology E-Dimas: Jurnal Pengabdian kepada Masyarakat Jurnal Kesehatan Bakti Tunas Husada JSKK (Jurnal Sains Keolahragaan dan Kesehatan) Journal of Pharmacopolium JURNAL PengaMAS Jurnal Kreativitas PKM FITOFARMAKA: Jurnal Ilmiah Farmasi Jurnal Ilmu Kefarmasian Indonesia JURNAL FARMASIMED (JFM) To Maega: Jurnal Pengabdian Masyarakat Pharmacoscript Jurnal Ners Pharma Xplore : Jurnal Sains dan Ilmu Farmasi Jurnal Mandala Pengabdian Masyarakat J-ABDIPAMAS (Jurnal Pengabdian Kepada Masyarakat) Jurnal Sains dan Ilmu Terapan Jurnal Riset Ilmu Kesehatan Umum dan Farmasi Journal of Innovative and Creativity Jurnal Kesehatan Bakti Tunas Husada Borneo Journal of Pharmacy Journal of Public Health Science (JoPHS) Science: Indonesian Journal of Science World Health Digital Journal (wolgitj) Galen: Jurnal Ilmu Farmasi dan Kesehatan Journal of Pharmacopoeia Jurnal Farmasi Islam Kalimantan
Saeful Amin
Universitas Bakti Tunas Husada
Agriculture, Biological Sciences & Forestry Humanities Biochemistry, Genetics & Molecular Biology Chemistry Computer Science & IT Education Engineering Health Professions Languange, Linguistic, Communication & Media Library & Information Science Materials Science & Nanotechnology Mathematics Medicine & Pharmacology Neuroscience Nursing Physics Public Health Social Sciences Veterinary Other

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Literatur Review: Strategi dan Perkembangan Computer-Aided Drug Design (Cadd) untuk Identifikasi Lead Compound Antikanker dalam Konteks Kimia Medisinal dan Farmasi Nurul Sulistia Azzahra; Saeful Amin
Jurnal Riset Ilmu Kesehatan Umum dan Farmasi (JRIKUF) Vol. 3 No. 4 (2025): Oktober : Jurnal Riset Ilmu Kesehatan Umum dan Farmasi (JRIKUF)
Publisher : LPPM STIKES KESETIAKAWANAN SOSIAL INDONESIA

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.57213/jrikuf.v3i4.875

Abstract

Cancer remains the second leading cause of death worldwide, while conventional therapies are often limited by toxicity, resistance, and high costs. Advances in bioinformatics and artificial intelligence have established Computer-Aided Drug Design (CADD) as an efficient tool for modern drug discovery. Integrating medicinal chemistry, structural biology, and computational modeling, CADD accelerates the identification and optimization of anticancer candidates through in silico approaches such as molecular docking, molecular dynamics, QSAR, and pharmacophore modeling. This review systematically analyzed literature from PubMed, ScienceDirect, ResearchGate, and Google Scholar (2015–2025) focusing on in silico studies related to anticancer drug design. Selected articles were evaluated based on molecular targets, compound types, CADD techniques, and major findings.The results reveal that CADD effectively identifies natural and synthetic compounds targeting key cancer proteins including EGFR, CDK2, PI3K/Akt/mTOR, and p53. Integration with artificial intelligence enhances screening efficiency, prediction accuracy, and ADMET assessment. Overall, CADD represents a crucial strategy to accelerate the discovery of selective and clinically promising anticancer drugs.
Literatur Review: Peran Analisis In Silico dalam Eksplorasi Senyawa Bioaktif Tanaman untuk Pengembangan Obat Antidiabetik Fina Fatihatul Makia; Saeful Amin
Jurnal Riset Ilmu Kesehatan Umum dan Farmasi (JRIKUF) Vol. 3 No. 4 (2025): Oktober : Jurnal Riset Ilmu Kesehatan Umum dan Farmasi (JRIKUF)
Publisher : LPPM STIKES KESETIAKAWANAN SOSIAL INDONESIA

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.57213/jrikuf.v3i4.883

Abstract

Diabetes mellitus (DM) is a major global health problem with a steadily increasing prevalence, posing significant impacts on both public health and the world economy. Conventional antidiabetic drugs such as metformin, sulfonylureas, and thiazolidinediones are effective in lowering blood glucose levels but have several limitations, including adverse effects and reduced efficacy with long-term use. Advances in medicinal chemistry and computational approaches such as molecular docking, quantitative structure activity relationship (QSAR), and virtual screening have opened new opportunities for discovering safer, more selective, and efficient antidiabetic agents. This literature review aims to explore the role of the in silico approach in identifying bioactive plant compounds as potential antidiabetic drug candidates. Based on the analysis of ten research articles, in silico methods have proven essential in predicting the affinity and stability of interactions between natural bioactive compounds and key protein targets involved in type 2 diabetes mellitus, including α-glucosidase, DPP-IV, PPAR-γ, PTP1B, Aldose Reductase, and SGLT-2. Compounds derived from plants such as Tinospora crispa (brotowali), Moringa oleifera (moringa), Syzygium polyanthum (bay leaf), mangosteen peel, Orthosiphon stamineus (cat’s whiskers), and Smallanthus sonchifolius (yacon) exhibited stronger binding affinities compared to synthetic reference drugs such as acarbose and alogliptin. Thus, the in silico approach based on medicinal chemistry serves as a crucial strategy to accelerate the discovery and development of multi-target antidiabetic phytopharmaceuticals derived from natural products. Despite the promising results, further in vitro, in vivo, and clinical studies are required to confirm the effectiveness, safety, and bioavailability of the identified compounds.
From Laboratory to Algorithm: The Role of Computational Methods in New Drug Design Discovery in the Digital Era Syifa Rizkia Fajarini; Saeful Amin; Ansyirohanisa; Beni Maulana Habib; Muhammad Rahmat Darmawan
Jurnal FARMASIMED (JFM) Vol 8 No 1 (2025): Jurnal Farmasimed (JFM)
Publisher : Fakultas Farmasi Institut Kesehatan Medistra Lubuk Pakam

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35451/8f4xh746

Abstract

In the digital era, the integration of computational methods in drug discovery has revolutionized laboratory practices, enhancing efficiency and accuracy in drug development. This article provides a comprehensive review of the crucial role of computational technology in accelerating the discovery of new drug compounds, highlighting its impact on the effectiveness and success of pharmaceutical development. Traditional drug discovery methods often require extensive time and high costs, with relatively low success rates in clinical trials. To address these challenges, various computational approaches, such as Molecular Docking, Quantitative Structure-Activity Relationship (QSAR), and machine learning, have been widely adopted in the pharmaceutical industry. This study employs a systematic approach to explore different computational techniques and their applications in identifying potential drug candidates. Findings indicate that computational tools significantly expedite the drug development process, reduce costs, and improve the success rates of clinical trials. The conclusion emphasizes the importance of leveraging computational technology as an innovative strategy in pharmaceutical research and development, ultimately accelerating the discovery of safer and more effective therapies. Keywords: Computation, Drug Discovery, Digital Era, QSAR, Molecular Docking.
OPTIMALISASI STRUKTUR MOLEKULER MELALUI KIMIA MEDISINAL: STRATEGI INOVATIF UNTUK MENGATASI RESISTENSI OBAT PADA PENYAKIT INFEKSI MODERN Saeful Amin; Refa Fernanda
Journal of Public Health Science Vol. 2 No. 4 (2025): Desember
Publisher : Yayasan Nuraini Ibrahim Mandiri

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.70248/jophs.v2i4.2188

Abstract

Kimia medisinal memainkan peran kunci dalam pengembangan obat melalui sintesis senyawa bioaktif untuk terapi penyakit kompleks. Tinjauan ini menganalisis metode sintesis senyawa bioaktif, dengan fokus pada strategi modern seperti sintesis organik, biokatalisis, kimia hijau, dan pendekatan berbasis komputasi. Penelitian dilakukan melalui tinjauan sistematis literatur dari PubMed, Scopus, dan Web of Science (2015–2024). Hasil menunjukkan bahwa katalis heterogen, enzim biokatalitik, dan desain berbantuan komputer meningkatkan efisiensi dan keberlanjutan sintesis. Tantangan seperti skalabilitas dan dampak lingkungan tetap menjadi hambatan. Pembahasan menyoroti potensi pendekatan hibrida untuk mengatasi keterbatasan ini. Kesimpulan menekankan perlunya integrasi teknologi inovatif untuk mempercepat pengembangan obat yang efektif dan ramah lingkungan.
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 Ainun latifa; 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.
Kelor (Moringa oleifera) Bioactive Compounds as Potential Anti-Breast Cancer Agents: In Silico Studies Saeful Amin; Vanessa Angelica Sheryl; Ade Yeni Aprillia; Anisa Pebiansyah
Borneo Journal of Pharmacy Vol. 8 No. 4 (2025): 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.v8i4.7435

Abstract

Breast cancer is the most common type of cancer in women. Kelor (Moringa oleifera) leaves are a plant with medicinal properties for treatment. This study aimed to determine the activity and identify the metabolite compounds of M. oleifera leaves that are more effective and stable at the estrogen receptor (ER), potentially serving as an anticancer agent for breast cancer. The methods employed are computational studies, including molecular docking, PKCSM tests, and molecular dynamics simulations. The results of a computational molecular docking study of 23 M. oleifera leaf compounds identified the three best compounds from the docking results of the best ER genistein compounds on the 1QKM receptor, as well as genistein and luteolin compounds on the 1X7J receptor, all with low free energy values. From the pkCSM test of 23 compounds, three compounds were selected that showed good absorbance and distribution, and the toxicity prediction indicated that one compound did not exhibit hepatotoxicity. Molecular dynamics results for the Luteolin 1X7J compound, simulated for 100 ns, showed lower and more stable RMSD and RMSF values compared to those of compounds on the ER.
Pendekatan kimia medisinal dalam Menanggulangi Mekanisme Resistensi Antibiotik pada Bakteri Gram-Positif dan Gram-Negatif Saeful Amin; Yesita Yumna Nabila
World Health Digital Journal Vol. 1 No. 2 (2025)
Publisher : Institute of Advanced Knowledge and Science

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.31004/wolgitj.v1i2.8

Abstract

Resistensi antibiotik pada bakteri Gram-positif dan Gram-negatif menjadi tantangan besar dalam pengobatan infeksi. Pengembangan senyawa antibakteri baru yang efektif untuk mengatasi masalah ini sangat diperlukan. Penelitian ini bertujuan untuk mengeksplorasi pendekatan kimia medisinal dalam mengatasi resistensi antibiotik pada kedua jenis bakteri tersebut. Penelitian ini menggunakan pendekatan kualitatif dengan menganalisis literatur dan wawancara dengan ahli kimia medisinal untuk mengidentifikasi senyawa antibakteri yang dapat mengatasi resistensi. Mekanisme resistensi bakteri Gram-positif dan Gram-negatif, seperti produksi enzim β-laktamase dan perubahan membran, dapat diatasi dengan senyawa kimia seperti derivatif imidazol dan tiazol. Senyawa ini efektif untuk mengatasi resistensi pada Staphylococcus aureus dan Escherichia coli. Pendekatan kimia medisinal yang menargetkan mekanisme resistensi spesifik dapat membantu mengembangkan terapi antibakteri yang lebih efektif untuk mengatasi bakteri resisten.
Kajian Struktur Dan Mekanisme Senyawa Aktif Kayu Manis Sebagai Terapi Alternatif Diabetes Melitus: Tinjauan Kimia Medisinal Saeful Amin; Jelin Mutiara Guswara; Widiya Zulvania; Adisti Rahma
Jurnal Sains dan Ilmu Terapan Vol. 8 No. 1 (2025): Jurnal Sains dan Ilmu Terapan
Publisher : Politeknik Kampar

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.59061/jsit.v8i1.962

Abstract

Diabetes mellitus is a chronic metabolic disease characterised by hyperglycaemia due to impaired insulin secretion or action. Conventional therapies often cause side effects and limited long-term efficacy, thus encouraging the exploration of alternative therapies based on natural compounds. Cinnamon (Cinnamomum spp.) has been empirically known to have antidiabetic effects, mainly through the content of bioactive compounds such as cinnamaldehyde, eugenol, cinnamic acid, coumarin, and proanthocyanidin.
Co-Authors Ade Yeni A Ade Yeni Aprilia Ade Yeni Aprillia Adisti Rahma Agneiva Hasna Nabilah Ainun latifa Alda Nur Arifin AlifiaFauziah Andika Pratama Andri Prasetiyo Andriani, Yeni Yulia Andris Alfarizi Aneu Nia Rolita Pasa Anggi Zulvana Anindita Tri Kusuma Pratita Anindita Tri Kusuma Pratita Anindita Tri Kusuma Pratita Anisa Pebiansyah Anna Yuliana, Anna Annisa Pebiansyah Ansyirohanisa Ardina Malika Beni Maulana Habib Citra Dewi Salasanti Dian Eka Pratama Diana Sri Zustika Dinda Aulia Salsabila Dinda Ayu Dara Ilhami Eka Saraswati Elsa Farhatunnisa Eulis Nurcahya Fadhilah Utami Fadli Fadli Fajar Sahrisyawal Fatwa Hasbi Fauzia Rifany Nurmaliya Fawwaz Daniswara Fikri Efad Irfandi Fina Fatihatul Makia Fithriyah Salsabila Harahap Fitriani Fitriani Ghefira Agisha Nurazizah Ghefira Shofa Nurfatimah Giri Guntara Gunarti, Neni Sri Hana Nurhanifah Hendy Suhendy Ilham Alifiar Ilham Alifiar Ilham Alifiar indra indra Indra, Indra Intan Ririhani Ira Rahmiyani Ira Rahmiyani Isfahani Maulidah Putri Jelin Mutiara Guswara Julian Rahmat Justicia, Adhisty Kharisma Khoirul Hawari Komang Dewi Maharani Lexsa Pujawati4 Lilis Tuslinah Lisa Fitriani Liza Salsa Nabila Lusi Nurdianti Luthfiyah Nabilah M Luthfi Sopiyurrohman M. Faturohman Maharani Febriani Mawar Santika Melan Nuriyatus Sa’diyah Mochamad Fahad Rojabi Mochamad Fathurahman Mochamad Fathurohman Muchamad Nizam Nurhadiska Muhamad Hilmi Sutisna Muhamad Rizki Muhammad Rahmat Darmawan Muhammad Riffa Firdaus Muharam Priatna Muharam Priatna Mursadad, Amir Nabila Amelia Nabila Lestari Najelina Shifa Nasswa Kautsar Ramadani Nauval Sebastian Olivian Nazwa Nurfauzia Helma Neneng Reva Neng Sarah Nurhanifah Nikeu Rahayu Nizar Nurul Arifin Nur Laili Dwi Hidayati Nur Rahayuningsih Nur Rahayuningsih, Nur Nurul Sulistia Azzahra Prayoga Muliadi Raisya Ismah Fadlillah Rangga Nugraha Rd Dina Siti Murdina Refa Fernanda Regita Pramesti Resha Resmawati Shaleha Resi Aulia Azhari Rifa Salma Azhara Risma Risna Rosmiyati Riza Maulana Rizki Nina Padan Rosi Rosidah Ruswanto, Ruswanto Salsa Zahra Afiatun Nisa Salsabila Adlina Selvira Anandia Intan Maulidya Sini Qurota Aeni Siti Hamidah Slamet Ibrahim - Sophi Damayanti Syamsiati Dwi Syifa Rizkia Fajarini Tania Nuraeni Taufik Hidayat Tita Nofianti Tita Nofianti Tita Nofianti Tita Nofianti Tresna Lestari, Tresna Tresna Ratna Wati Nur Tria Novita Siti Ramadhani uswah yuslahul Vanessa Angelica Sheryl Vera Nurviana Wida Salsabila Dienia Widia Salsabila Khoerunisa Widiya Zulvania Yesita Yumna Nabila Yuni Yunarsih Yuniar Dwi Anggraeni Yunisa Khaerina Yunisa Miraz Zain, Dichy Nuryadin