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All Journal Farmaka Biota: Jurnal Ilmiah Ilmu-Ilmu Hayati Dharmakarya : Jurnal Aplikasi Ipteks Untuk Masyarakat Indonesian Journal of Pharmaceutical Science and Technology Majalah Farmasetika Indonesian Journal of Biological Pharmacy Kartika : Jurnal Ilmiah Farmasi Indonesian Journal of Chemical Science
Rina Fajri Nuwarda
Departemen Analisis Farmasi Dan Kimia Medisinal, Fakultas Farmasi, Universitas Padjadjaran
Agriculture, Biological Sciences & Forestry Arts Humanities Biochemistry, Genetics & Molecular Biology Chemistry Computer Science & IT Economics, Econometrics & Finance Engineering Health Professions Immunology & microbiology Languange, Linguistic, Communication & Media Materials Science & Nanotechnology Medicine & Pharmacology Physics Public Health Social Sciences

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In Silico Study of Flavonoid from Caesalpinia sappan L. against HMG-CoA Reductase as Antihypercholesterolemia Luhung, Aditya; Shefelin, Kinar; Adiputri, Nurqisthi Iqlima; Deliyana, Alifa Nisa; Colin, Michelle Natasha; Claudina, Nur Shelly Ester; Nuwarda, Rina Fajri
Indonesian Journal of Pharmaceutical Science and Technology 2024: Suppl. 6, no. 3 (The 3rd Mandala Waluya International Conference on Pharmaceutical Science and
Publisher : Indonesian Journal of Pharmaceutical Science and Technology

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24198/ijpst.v6i3.56077

Abstract

Hypercholesterolemia is a severe condition characterized by elevated blood cholesterol levels exceeding 240 mg/dL, contributing to over 18.5 million deaths since 2019. Simvastatin, a widely used cholesterol-lowering therapy, inhibits the enzyme HMG-CoA reductase. However, despite its efficacy, statin-based drugs can cause adverse effects such as hepatotoxicity, malaise, rhabdomyolysis, and myopathy. Sappan wood (Caesalpinia sappan L.) is a potential alternative known for its antihypercholesterolemic properties, attributed to its main compounds: sappanone B, brazilin, and hematoxylin. This study aimed to evaluate the potential of flavonoids in sappan wood as HMG-CoA reductase inhibitors using molecular docking analysis. The results revealed that sappanone B exhibited the lowest binding energy (-7.71 kcal/mol) and an inhibition constant of 2.22 μM, followed by brazilin (-7.34 kcal/mol, 4.17 μM) and hematoxylin (-7.00 kcal/mol, 7.45 μM). These findings suggest that sappanone B, brazilin, and hematoxylin possess significant potential as competitive HMG-CoA reductase inhibitors, providing a promising natural alternative for hypercholesterolemia treatment with potentially fewer side effects.
In Silico Study of Nigella sativa L. on HMG-CoA Reductase Inhibition as an Anti-Dyslipidemic Agent Margaret, Adeline; Andini, Tania Nur; Fahlevi, Zakia Aurora; Najib, Muhammad; Claudiana, Nur Shelly Ester; Colin, Michelle Natasha; Nuwarda, Rina Fajri
Indonesian Journal of Pharmaceutical Science and Technology Vol 12 (2025): Vol. 12 Suppl. 2 (2025)
Publisher : Indonesian Journal of Pharmaceutical Science and Technology

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24198/ijpst.v12i0.60787

Abstract

Dyslipidemia is a condition of lipid metabolism characterized by an imbalance of total cholesterol, low-density lipoprotein (LDL), high-density lipoprotein (HDL), and triglyceride levels in the blood. This biosynthesis process can occur through a mechanism modulated by β-Hydroxy β-methylglutaryl-CoA (HMG-CoA) reductase. The most commonly used drug that works by inhibiting this enzyme is simvastatin. However, there are still significant side effects. In this work, in silico studies were performed on compounds from black cumin (Nigella sativa L.), namely alpha-pinene, p-cymene, nigellimine N-oxide, nigellidine, carvacrol, alpha-hederin, dithymoquinone, thymohydroquinone, thymoquinone, thymol, and nigellicine to predict their activity against HMG-CoA reductase as drug candidates in the treatment of dyslipidemia. The experiments were carried out using computational approaches, such as Lipinski's Rule of Five and ADMET prediction, pharmacophore modeling, and molecular docking simulation. Based on the molecular docking results, there are three compounds that exhibit strong interactions with amino acid residues on HMG-CoA reductase, which have the lowest binding energy values and inhibition constants: nigellicine (-6.84 kcal/mol, 9.71 μM), nigellidine (-6.44 kcal/mol, 19.16 μM), and nigellimine N-oxide (-6.14 kcal/mol, 31.34 μM). These three compounds have potential and can be modified to become candidates for antidyslipidemic drugs with a competitive inhibitor mechanism.
In Silico Study of Secondary Metabolite in Asiatic Pennywort (Centella asiatica) as a Drug Compound for Blood Cancer  (Acute Lymphoblastic Leukemia (ALL)) Targeting JAK-2 Receptor Anjelina, Martina; Renaldi, Fahri; Shabira, Kalya Kama; Febriyanti, Selly Trianingrum; Wulandari, Rizky Prasiska; Nurdin, Halwa Aulia; Nuwarda, Rina Fajri
Indonesian Journal of Chemical Science Vol. 14 No. 1 (2025): Indonesian Journal of Chemical Science
Publisher : Prodi Kimia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15294/ijcs.v14i1.8946

Abstract

Acute Lymphoblastic Leukemia (ALL) is a type of cancer with clinical manifestations such as fever, pallor, bleeding, children appear lethargic, bone and joint pain, enlarged liver, spleen, and enlarged lymph. One of the causes of ALL is due to mutations in the JAK-2 receptor. The purpose of this In Silico study is to find new candidate compounds as ALL therapy in Asiatic Pennywort (Centella asiatica) plant by Lipinski’s RO5 analysis, ADME-Tox, pharmacophore modelling, and molecular docking. The results showed that luteolin can be declared as a lead compound in Asiatic Pennywort plant that has potential in the treatment of acute lymphoblastic leukemia due to its interaction with JAK-2 receptor with an inhibition constant of 0.23736 uM and binding energy of -9.04 kcal/mol. In addition, the predictions of Lipinski's RO5 and ADME-Tox luteolin also meet the requirements to be made into oral preparations and further research can be carried out.
In Silico Study of Secondary Metabolite Compound from Noni fruit (Morinda citrifolia) as Potential Drug Candidates for Type 2 Diabetes Mellitus Targeting PPAR-γ Rasya Salma Fauziyyah; Stella Aurelia Huang; Apsari Maratus Sholehah; Tribuana Tungga Dewi; Rina Fajri Nuwarda
Indonesian Journal of Chemical Science Vol. 14 No. 1 (2025): Indonesian Journal of Chemical Science
Publisher : Prodi Kimia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15294/ijcs.v14i1.8966

Abstract

Diabetes type 2 is a chronic metabolic disorder characterized by an increase of blood sugar levels in the body due to insufficient insulin resistance. Noni (Morinda citrifolia L) is a medicinal plant that can be used as an alternative treatment for diabetes. One receptor involved in diabetes treatment is Peroxisome Proliferator-Activated Receptor Gamma (PPAR-γ), which plays a role in insulin sensitization in adipose tissue. This in silico study investigates the potential of noni fruit using Lipinski's Rule of Five (RO5) prediction, ADME-Tox prediction, and molecular docking to identify several metabolites with strong binding affinity to PPAR-γ. The results indicate that rutin violates Lipinski's Rule of Five and has an HIA value of 2.861176%, making it poorly absorbed orally and more suitable for non-oral formulations. The KI value of 4.19 µM and the amino acid interactions most similar to the natural ligand indicate that rutin shows a strong binding affinity to PPAR-γ, demonstrating its potential efficacy as an antidiabetic agent.
Aktivitas In Silico Senyawa pada Biji Pepaya (Carica papaya) terhadap Dipeptidyl Peptidase-4 Faisal, Davin Ezra Arkan Al; Sahrandi, Fahri Dejan; Fasyanora, Liviananda; Yani, Indri Widuri; Claudiana, Nur Shelly Ester; Colin, Michell Natasha; Nuwarda, Rina Fajri
Indonesian Journal of Biological Pharmacy Vol 5, No 3 (2025): IJBP (Desember)
Publisher : Department of Biological Pharmacy, Faculty of Pharmacy, Universitas Padjadjaran

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24198/ijbp.v5i3.69094

Abstract

Diabetes merupakan salah satu penyakit yang banyak diderita oleh orang Indonesia. Riset Kesehatan Dasar (RISKESDAS) tahun 2018 oleh Departemen Kesehatan menunjukan bahwa prevalensi Diabetes Mellitus di Indonesia mengalami peningkatan dari tahun 2013 sebesar 2,1% menjadi 10,9% pada tahun 2018. Oleh karena itu perlu terus dilakukan  penelitian tentang obat diabetes baru yang dapat memberikan efisiensi yang maksimal dan efek samping yang paling sedikit. Pepaya adalah buah yang dapat dengan mudah ditemui di Indonesia, berdasarkan penelitian terhadap tikus diabetes, ekstrak biji dan daun pepaya mampu memberikan efek antihiperglikemik secara signifikan. Alkaloid, saponin dan tanin yang terkandung pada pepaya diduga memberikan efek antidiabetesPenelitian ini bertujuan untuk mengetahui interaksi molekuler dari senyawa-senyawa yang terkandung dalam biji pepaya dengan protein Dipeptidyl peptidase-4 (DPP-4) yang memiliki potensi sebagai agen antidiabetes menggunakan metode penambatan molekuler, prediksi Lipinski’s, dan PreADMET. Pengujian dilakukan dengan menggunakan perangkat lunak ChemDraw, BIOVIA Discovery Studio 2021, dan AutoDock Tools 1.5.6 serta situs DUD-E, PreADMET, RCSB, dan SwissADME. Dari hasil analisis, diketahui bahwa senyawa trifluoromethyl merupakan kandidat obat terbaik dengan nilai energi ikatan dan konstanta inhibisi berturut-turut sebesar −10,34 kkal/mol dan 0,02629 µM, dengan interaksi yang terjadi pada residu asam amino GLU B:167, HIS B:644, TYR B:662, GLU B:168, dan SER B:626.
Agonist potential of estrogen-β receptors from brown algae (Sargassum muticum) as molecular therapy for breast cancer: in-silico approach Mila Karisma Fitriawati; Fakih Haikal; Fadia Fatiha; Ervina Setiawati; Rizky Prasiska Wulandari; Halwa Aulia Nurdin; Rina Fajri Nuwarda
Indonesian Journal of Chemical Science Vol. 15 No. 2 (2026): Indonesian Journal of Chemical Science
Publisher : Prodi Kimia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15294/ijcs.v15i2.41598

Abstract

Breast cancer is a malignant condition characterized by uncontrolled cell growth in breast tissue. Estrogen receptor-β have role as a tumor suppressor, so activating this receptor through specific agonists holds great promise for developing targeted and potential therapeutic agents for breast cancer treatment. This study aims to investigate the potential agonist activity of ten compounds of brown algae (Sargassum muticum) against estrogen-β receptors as candidates for breast cancer treatment through in-silico studies. The study was conducted using computational methods: Lipinski's Rule of Five (RO5) prediction, ADMET prediction, pharmacophore modeling, ligand and receptor preparation, method validation, molecular docking simulation and visualization. The results showed that of the 10 compounds evaluated from brown algae plants, all met the RO5 criteria, so they have potential as oral drug candidates. From the result, eckol compound has the smallest binding energy (-7.85) and inhibition constant (1.77 μM).  Eckol interacts with several amino acid residues similarly to the way hydroxytamoxifen, the natural ligand, binds to estrogen-β. The study shows that Eckol has the potential to act as an estrogen receptor β agonist. However, further research, such as in vitro testing, is needed to confirm this agonistic activity.
In Silico Screening of Soursop Leaf (Annona muricata L.) Secondary Metabolites as Potential Estrogen Receptor Alpha Inhibitors Kautsar, Fachrizal Dwi; Sianipar, John Ebenezer; Haiba, Ulaya Warda; Fathinabila, Neysa Zahra; Wulandari, Rizky Prasiska; Nurdin, Halwa Aulia; Nuwarda, Rina Fajri
Indonesian Journal of Pharmaceutical Science and Technology Vol 12 (2025): Vol. 12 Suppl. 3
Publisher : Indonesian Journal of Pharmaceutical Science and Technology

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24198/ijpst.v12i3.70710

Abstract

Breast cancer is the most prevalent malignancy among women worldwide. Estrogen receptor alpha (ERα) plays a critical role in regulating cancer cell proliferation, differentiation, and survival, making it an important therapeutic target. Annona muricata Linn. has attracted considerable attention because its leaves contain diverse secondary metabolites with reported anticancer activities, making them a promising source of potential ERα inhibitors. Therefore, this study aimed to evaluate the inhibitory potential of ten selected secondary metabolites from A. muricata leaves against ERα using an in silico approach. Drug-likeness and pharmacokinetic properties were assessed using Lipinski’s Rule of Five and ADMET prediction. Ligand-based pharmacophore modeling was performed, followed by pharmacophore-based virtual screening and molecular docking. Four compounds, namely chlorogenic acid, luteolin, quercetin, and daidzein, fulfilled the pharmacophore criteria with fit scores of 47.17; 47.17; 47.17; and 46.97, respectively, and were subsequently evaluated by molecular docking. Among them, daidzein exhibited the strongest inhibitory potential, with a binding free energy of −8.56 kcal/mol and an inhibition constant of 513.26 nM. Overall, these findings suggest that daidzein is the most promising secondary metabolite of A. muricata leaves for ERα inhibition and may serve as a lead compound for further computational and experimental validation.
In Silico Study of Black Garlic (Allium sativum) Against COX-2 in Anti-Inflammatory Therapy Riki Agustin Maulana; Alya Azzahra Ramadhani; Nafisa Shoya Ifara; Dzava Prawinsyah Fairus Ismail; Febby Pratama; Sabiq Salmandhiya Harits; Rina Fajri Nuwarda
Biota : Jurnal Ilmiah Ilmu-Ilmu Hayati Vol 11, No 2 (2026): June 2026
Publisher : Universitas Atma Jaya Yogyakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24002/biota.v11i2.14292

Abstract

Cyclooxygenase-2 (COX-2) is an inducible enzyme involved in prostaglandin biosynthesis during inflammatory processes and represents an important therapeutic target for anti-inflammatory drug development. Black garlic (Allium sativum) contains bioactive compounds such as S-allyl cysteine (SAC), 5-hydroxymethylfurfural, and flavonols with reported anti-inflammatory potential. This study aimed to investigate the potential of black garlic-derived compounds as COX-2 inhibitors using an in silico approach. Twenty-four compounds were evaluated through Lipinski’s Rule of Five, ADMET prediction, ligand-based pharmacophore screening, and molecular docking using the COX-2 crystal structure (PDB ID: 3LN1), with celecoxib as the reference inhibitor. In contrast, 5-hydroxymethylfurfural demonstrated high intestinal absorption and strong pharmacophore similarity to celecoxib, although its binding affinity was comparatively low. Flavonols showed the best docking performance, characterized by binding energy of −8.18 kcal/mol, high pharmacophore fit scores, and acceptable pharmacokinetic profiles. However, toxicity prediction suggested that both 5-hydroxymethylfurfural and flavonols may possess mutagenic and carcinogenic potential. Overall, flavonols and 5-hydroxymethylfurfural may warrant further investigation as potential COX-2-targeting compounds, although molecular dynamics, in vitro, and in vivo studies are needed to validate their activity and safety.
STUDI IN SILICO SENYAWA AKTIF PADA DAUN SAMBILOTO (ANDROGRAPHIS PANICULATA) SEBAGAI INHIBITOR ANDROGEN PADA KANKER PROSTAT Belva Annora Alfita Davinali; Manuela Joy Stephanie; Hasya Qanita Ali Hanifa; Khanna Ragita Aurelia; Rizky Prasiska; Halwa Aulia Nurdin; Rina Fajri Nuwarda
Kartika Jurnal Ilmiah Farmasi Vol 9 No 2 (2024)
Publisher : Fakultas Farmasi Universitas Jenderal Achmad Yani, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.26874/kjif.v9i2.721

Abstract

Kanker prostat adalah penyakit kanker yang berkembang di sel-sel kelenjar prostat pria, yang dapat menyebar ke bagian tubuh lainnya, terutama tulang dan nodus limfa. Di Indonesia, kanker prostat menjadi kanker kelima yang paling umum terjadi pada pria, dan menempati urutan kedua kanker paling umum terjadi pada pria di dunia. Reseptor Androgen (AR) adalah protein reseptor yang berperan penting dalam pertumbuhan sel kanker prostat dan telah digunakan sebagai sel target untuk pengembangan obat terkait penyembuhan kanker prostat. Penelitian ini bertujuan untuk studi in silico aktivitas senyawa kimia pada daun tanaman sambiloto (Andrographis paniculata) untuk menghambat reseptor Androgen (1E3G) untuk mengobati kanker prostat. Penelitian dilakukan dengan metode molecular docking menggunakan perangkat lunak Chemdraw, Chem3D, AutoDockTools 1.5.6., BIOVIA Discovery Studio 2021, dan Ligandscout. Hasil penelitian menunjukkan bahwa senyawa Andrografolid mempunyai energi ikatan bebas terendah yaitu -10.73 KKal/mol serta interaksi pada beberapa residu asam amino yang sama dengan ligan alami, yaitu Metribolon. Karena itu dapat disimpulkan bahwa dari daun sambiloto senyawa andrografolid merupakan senyawa yang paling berpotensi dalam penghambatan reseptor Andorgen.  Kata kunci : Andrographolide, reseptor androgen, studi in silico   Abstract Prostate cancer is a malignancy in men’s prostate gland cells, which can spread to other parts of the body, most commonly bones and lymph nodes. In Indonesia, prostate cancer is the third most common type of cancer among men, and is the second most commoncancer in men in the world. Androgen receptor (AR) is a receptor protein that plays an important role in the growth of prostate cancer cells and has been used as a target cell for developing drugs for prostate cancer treatment. This research aims to study in silico the activity of chemical compounds in the leaves of the sambiloto plant (Andrographis paniculata) to inhibit the Androgen receptor (1E3G) to treat prostate cancer. Tests were Carried out with molecular docking method using the software Chemdraw 3D, AutoDockTools 1.5.6., BIOVIA Discovery Studio 2021, and Ligandscout. The results showed that Andrographolid compounds had the lowest free bond energy of -10.73 KKal/mol and interactions in several amino acid residues that were the same as natural ligands, namely Metribolon. Therefore, it can be concluded that from sambiloto leaves, andrographolid compounds are the most potential compounds in inhibiting Andorgen receptors. Keywords : Andrographolide, Androgen receptor, in silico study.
Co-Authors Ade Rizqi Ridwan Firdaus Adiputri, Nurqisthi Iqlima Alya Azzahra Ramadhani Andini, Tania Nur Anjelina, Martina Apsari Maratus Sholehah Aurelia, Khanna Ragita Belva Annora Alfita Davinali Claudiana, Nur Shelly Ester Claudina, Nur Shelly Ester Colin, Michell Natasha Colin, Michelle Natasha Davinali, Belva Annora Alfita Deliyana, Alifa Nisa Ervina Setiawati FACHREZA ERDI PRATAMA Fadia Fatiha Fahlevi, Zakia Aurora Faisal, Davin Ezra Arkan Al Fakih Haikal Fasyanora, Liviananda Fathinabila, Neysa Zahra Febby Pratama Febrina Amelia Saputri Febriyanti, Selly Trianingrum Haiba, Ulaya Warda Halwa Aulia Nurdin Halwa Aulia Nurdin Hanifa, Hasya Qanita Ali Hasya Qanita Ali Hanifa Imam Adi Wicaksono Ismail, Dzava Prawinsyah Fairus Kautsar, Fachrizal Dwi Khanna Ragita Aurelia Luhung, Aditya Manuela Joy Stephanie Margaret, Adeline Mila Karisma Fitriawati Muchtaridi Muchtaridi Muhammad Najib Muhammad Yusuf Nafisa Shoya Ifara NOR IZZATI NOR Novianti, Mia Tria Nurdin, Halwa Aulia Prasiska, Rizky QUINZHEILLA PUTRI ARNANDA Rasya Salma Fauziyyah Renaldi, Fahri Riki Agustin Maulana Rimadani Pratiwi Rizky Prasiska Rizky Prasiska Wulandari Sabiq Salmandhiya Harits Sahrandi, Fahri Dejan Shabira, Kalya Kama Shefelin, Kinar Sianipar, John Ebenezer Stella Aurelia Huang Stephanie, Manuela Joy Tengku Ruhul Fajria Tribuana Tungga Dewi UMROHTIN . Wulandari, Rizky Prasiska Yani, Indri Widuri Zelika Mega Ramadhania, Zelika Mega