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All Journal Indonesian Journal of Pharmaceutical Science and Technology Kartika : Jurnal Ilmiah Farmasi Indonesian Journal of Chemical Science
Rina Fajri Nuwarda, Rina Fajri
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Chemistry Computer Science & IT Health Professions Immunology & microbiology Materials Science & Nanotechnology Medicine & Pharmacology Physics Social Sciences

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In-Silico Studies of Compounds Derived from Brucea javanica (L.) Merr. as Potential Inhibitors of Influenza A Neuraminidase H5N1 Nuwarda, Rina Fajri
Indonesian Journal of Pharmaceutical Science and Technology Suppl. 5, No. 2 (2023) Special Issue for The 3rd Bandung International Teleconference on Pharmacy (B
Publisher : Indonesian Journal of Pharmaceutical Science and Technology

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24198/ijpst.v0i0.51915

Abstract

The H5N1 bird flu virus continues to be endemic in Indonesia, posing continued threats to the poultry farming industry and public health. Classified as an influenza type A virus, the avian influenza virus is a member of the Orthomyxoviridae family. Type A influenza virus is the most lethal strain and frequently evolves resistance. The exploration of novel neuraminidase (NA) inhibitors is imperative due to the development of resistance by the H5N1 virus to NA drugs. Brucea javanica extract inhibits the activity of the H5N1 NA enzyme, according to previous research. Using the molecular docking technique, this study sought to ascertain the in-silico activity of the B. javanica compound in relation to H5N1 NA. By utilizing molecular docking simulation, we conducted the in-silico study and predicted the toxicity and pharmacokinetic profile of compounds, in addition to their drug-likeness according to Lipinski's Rule of Five. The result showed that Bruceantinol had a free binding energy of -8.93 kcal/mol, an inhibition constant of 0.28 M, and interactions with six important amino acid residues. The HIA and CaCo-2 values were 47.935% and 19.871%, respectively, whereas the PPB and BBB values were 39.591% and 0.049%. Neither is this substance carcinogenic nor mutagenic. Low binding energy and the most favored interaction with H5N1 NA were observed for Bruceantinol. Thus, Bruceantinol exhibits potential as a prospective NA inhibitor.
The Stability of Protein Therapeutics: A Significant Challenge in the Formulation of Biopharmaceuticals Nuwarda, Rina Fajri; Ramadhania, Zelika Mega; Novianti, Mia Tria
Indonesian Journal of Pharmaceutical Science and Technology 2024: Suppl. 6, No. 2 (Universitas Halu Uleo Conference)
Publisher : Indonesian Journal of Pharmaceutical Science and Technology

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24198/ijpst.v6i2.56009

Abstract

Protein-based therapies have already brought about a significant transformation in the field of medicine, and their use continues to grow. The development of protein therapeutics has revolutionized the treatment of various diseases, such as cancer, autoimmune disorders, viral infections, cardiovascular disease, myocardial infarction, etc. Consequently, it is crucial to ensure the stability of formulations, given their rapid growth. Preserving the structural integrity of protein-based medicines is a significant challenge in developing a stable and high-quality formulation. This challenge arises during various stages, including manufacturing procedures, storage, handling, distribution, and delivery due to proteins' intricate and delicate nature. Hence, it is crucial to thoroughly understand the various degradation mechanisms that impact protein stability to enhance different variables and minimize the formation of degradation products, such as aggregation, oxidation, deamidation, etc., which could potentially have clinical implications. This review provides an important step in understanding the process of protein degradation and offers a beneficial approach to investigate the degradation of proteins, specifically aggregation, through several analytical and biophysical methods. This is important for facilitating the further advancement of protein-based therapies.
STUDI IN SILICO SENYAWA AKTIF PADA DAUN SAMBILOTO (ANDROGRAPHIS PANICULATA) SEBAGAI INHIBITOR ANDROGEN PADA KANKER PROSTAT Davinali, Belva Annora Alfita; Stephanie, Manuela Joy; Hanifa, Hasya Qanita Ali; Aurelia, Khanna Ragita; Prasiska, Rizky; Nurdin, Halwa Aulia; Nuwarda, Rina Fajri
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.
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.
Co-Authors Adiputri, Nurqisthi Iqlima Andini, Tania Nur Anjelina, Martina Aurelia, Khanna Ragita Claudiana, Nur Shelly Ester Claudina, Nur Shelly Ester Colin, Michelle Natasha Davinali, Belva Annora Alfita Deliyana, Alifa Nisa Fahlevi, Zakia Aurora Febriyanti, Selly Trianingrum Hanifa, Hasya Qanita Ali Luhung, Aditya Margaret, Adeline Muhammad Najib Novianti, Mia Tria Nurdin, Halwa Aulia Prasiska, Rizky Renaldi, Fahri Shabira, Kalya Kama Shefelin, Kinar Stephanie, Manuela Joy Wulandari, Rizky Prasiska Zelika Mega Ramadhania, Zelika Mega