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All Journal Biota: Jurnal Ilmiah Ilmu-Ilmu Hayati Indonesian Journal of Cancer Chemoprevention Dental Journal (Majalah Kedokteran Gigi) Indonesian Journal of Pure and Applied Chemistry Jurnal Insan Farmasi Indonesia Journal of Pharmaceuticals and Natural Sciences Indonesian Journal of Chemical Science Jurnal Farmasi Sains dan Terapan (Journal of Pharmacy Science and Practice)
Novitasari, Dhania
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Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemistry Dentistry Health Professions Immunology & microbiology Medicine & Pharmacology Physics

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STUDI IN SILICO METABOLIT SEKUNDER DALAM TANAMAN TAHONGAI (Kleinhovia hospita L.) SEBAGAI KANDIDAT AGEN TERAPI KARSINOMA HEPATOSELULER TERTARGET RESEPTOR c-MET (IN SILICO STUDY OF SECONDARY METABOLITES IN TAHONGAI PLANT(Kleinhovia hospita L.) AS A CANDIDATEFOR HEPATOCELLULER CARCINOMA THERAPEUTIC AGENT TARGETING c-MET RECEPTOR) Cahyaningrum, Lydia; Rubianti, Retno; Mahira, Tsania; Gabriel, Kevin; Rusdin, Agus; Novitasari, Dhania
Indonesian Journal of Pure and Applied Chemistry Vol 7, No 2 (2024)
Publisher : Tanjungpura University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.26418/indonesian.v7i2.82567

Abstract

Hepatocellular carcinoma (HCC) is the fourth leading cause of cancer-related mortality in the world, mainly caused by chronic disease or virus. Prior studies have documented that the upregulation of c-MET can trigger the cancer progression, hence c-MET has been widely explored as target therapy for HCC. Tahongai plant (Kleinhovia hospita L.) has known to possess several biological effects, including anticancer activity. However, the molecular mechanism in this plant has not been studied yet. In this study, the bioactive constituents from Tahongai were evaluated based on the physicochemical features and molecular interaction in c-MET through in silico approaches. The druglikeness of each compound was checked through SwissADME, while the pharmacokinetic profile was predicted through preADMET webtool. The pharmacophore screening and molecular docking against c-MET were assessed using LigandScout and Autodock, respectively. Out of 14 selected compounds, only one (astragalin) did not pass the Lipinski rule, and most of the compounds demonstrated good ADMET profile. Eleutherol was choosen as the hit compound based on pharmacophore studies, and stibostemin G was potential to inhibit c-MET based on similar molecular interaction compared to its native ligand through molecular docking analysis. Further confirmation is urged to prove its anticancer effect from Tahongai against HCC, particulary targeting on c-MET
In Silico Study of Active Compounds in Guava Leaves (Psidium guajava L.) toward Angiotensin Converting Enzyme (ACE) as target for hypertension Hess, Aurelina Yunita; Ramadhani, Siti Zhahira; Andhryanti, Rifa Nurfadila; Zhafirah, Noor; Muljono, Fajar Oktavian; Fardhan, Firghi Muhammad; Novitasari, Dhania
Indonesian Journal of Chemical Science Vol. 13 No. 3 (2024): Indonesian Journal of Chemical Science
Publisher : Prodi Kimia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15294/ijcs.v13i3.8648

Abstract

Hipertensi adalah suatu kondisi medis kronis yang terjadi ketika tekanan darah melebihi batas normal sehingga dapat meningkatkan risiko komplikasi penyakit lainnya seperti penyakit jantung. Pengobatan hipertensi saat ini sebagian besar menggunakan obat golongan Angiotensin Converting Enzyme (ACE) inhibitors. Salah satu bahan alam yang memiliki potensi menurunkan tekanan darah ialah daun jambu biji. Tujuan penelitian ini adalah mengevaluasi senyawa aktif yang terdapat pada daun jambu biji terhadap interaksi secara molekuler pada protein ACE dengan pendekatan studi in silico. Metode yang digunakan dalam pengujian ini meliputi karakteristik drug likeness berdasarkan kaidah Lipinski, prediksi profil ADMET, penapisan farmakofor, dan penambatan molekul. Hasil pengujian menunjukkan senyawa asam klorogenat dan luteolin yang terkandung pada daun jambu biji memiliki interaksi baik dengan protein target ACE berdasarkan energi ikatannya. Oleh karena itu, daun biji dapat dikembangkan lebih lanjut sebagai kandidat berbasis bahan alam untuk membantu dalam terapi hipertensi.
SENYAWA BIOAKTIF DARI DAUN MIANA SEBAGAI KANDIDAT PENGHAMBAT BETA-LAKTAMASE: STUDI KOMPUTASI Oktaviana, Lina; Moulana, Mohammad Zaeni; Rusdin, Agus; Lestari, Mila Ayu; Fathin, Nayla Maymuna; Novitasari, Dhania
Jurnal Insan Farmasi Indonesia Vol 7 No 3 (2024): Jurnal Insan Farmasi Indonesia
Publisher : Sekolah Tinggi Ilmu Kesehatan ISFI Banjarmasin

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.36387/392s0e44

Abstract

Antibiotic resistance occurs through several mechanisms, one of which is  increase in beta-lactamase which can inactivate beta lactam antibiotics. The approach in finding new sources of antibiotics can be done by utilizing natural resources, one of which could be developed is miana leaves (Coleus scutellarioides). However, there has been no evaluation study related the antibacterial potential of the bioactive content  miana leaves against beta-lactam. This study analyzed the potential of bioactive compounds from miana leaves as beta-lactamase inhibitors through a computational approach. The methods used include physicochemical and pharmacokinetic profile prediction analysis, followed by pharmacophore screening and molecular docking. The results showed that most of the bioactive compounds of C. scutellarioides fulfill Lipinski's rule and show a good ADMET profile. Pharmacophore analysis produced the best model with an area under curve (AUC) score of 0.87. Molecular docking studies showed the compound 1-(4-phenylcyclohexyl)-1-hexanone had the highest binding affinity to beta-lactamase with a binding energy of -7.2 kcal/mol. This molecular interaction involves hydrogen bonding with amino acid residue GLU272 and van der Waals interaction toward ALA292 and TYR150. Therefore, bioactive compounds from miana leaves show potential as beta-lactamase inhibitors and open opportunities for the development of new antibacterial therapies based natural resources.
Rosmarinic Acid from Orthosiphon aristatus Potentially Targets Estrogen Receptor-Alpha in Breast Cancer: In-silico Study Qurrotaayun, Ghina Alya Putri; Sitompul, Joy Elizabeth Nauli; Fadhilah, Naya; Pramudita, Fransisca Widi; Putri, Nazwa Septiriana; Muljono, Fajar Oktavian; Fardhan, Firghi Muhammad; Novitasari, Dhania
Indonesian Journal of Cancer Chemoprevention Vol 15, No 2 (2024)
Publisher : Indonesian Society for Cancer Chemoprevention

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14499/indonesianjcanchemoprev15iss2pp150-161

Abstract

Breast cancer is the most common cancer among women. Tamoxifen, a widely used estrogen receptor-alpha (ER-α) inhibitor, is effective but often causes side effects, necessitating the search for alternative inhibitors from natural sources. Ortosiphon aristatus, also known as cat's whiskers, is a medicinal plant traditionally valued for its anti-inflammatory and antioxidant properties. Recent studies suggest its bioactive compounds may exhibit anticancer activity by inducing apoptosis in cancer cell lines. This study explores the potential of O. aristatus metabolites as ER-α inhibitors using computational approaches. Nine metabolites were assessed for their physicochemical properties based on Lipinski’s rule of five and ADMET predictions, followed by pharmacophore-based virtual screening with LigandScout and molecular docking with AutoDock. The results showed that all tested compounds complied with Lipinski’s rule, and most met ADMET criteria. Among these, rosmarinic acid was identified as one of the hit compounds based on pharmacophore screening, exhibiting binding interactions comparable to 4-hydroxytamoxifen with the ER-α amino acid residues HIS524 and GLY521. It also demonstrated a binding energy of -8.02 kcal/mol and a low inhibition constant (Ki) of 1.31 μM. These findings highlight the potential of O. aristatus and rosmarinic acid for further evaluation as candidates against ER-α in breast cancer cells.Keywords: breast cancer, estrogen receptor-alpha, Orthosiphon aristatus, in silico.
Confirmation of the potential mechanism of pentagamavunon-0 against temporomandibular arthritis using bioinformatic approaches Robin, Dwi Merry Christmarini; Ardhani, Retno; Novitasari, Dhania; Kusumawardani, Banun; Aulia Rahman, Faaza; Meiyanto, Edy; Purwanti, Nunuk
Dental Journal (Majalah Kedokteran Gigi) Vol. 58 No. 4 (2025): December
Publisher : Faculty of Dental Medicine, Universitas Airlangga https://fkg.unair.ac.id/en

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20473/j.djmkg.v58.i4.p367-375

Abstract

Background: Non-steroidal anti-inflammatory drugs (NSAID) are widely used in temporomandibular joint osteoarthritis management. However, the side effects of NSAIDs on multiple organs need to be anticipated. Curcumin is known for its anti-inflammatory and analgesic potential, comparable to that of NSAIDs. In a previous study, structurally modified curcumin increased the pharmacological effect and simultaneously reduced the toxicity and side effects of curcumin. Pentagamavunon-0 (PGV-0) is one of the active components synthesized by the structure modification of curcumin. Purpose: In this study, we identify the potential target of PGV-0 on the pathogenesis of temporomandibular arthritis characterized by inflammation. Methods: We used a bioinformatics approach to compare the PGV-0 target with curcumin and diclofenac sodium as controls. We identified overlapping gene targets of bioactive compounds (PGV-0, curcumin, or diclofenac sodium) retrieved from the SwissTargetPrediction and GeneCards platforms, specifically for temporomandibular arthritis. An interaction model among targets was developed using the STRING database and Gene Ontology Panther to expound on the bioactive compound’s function on the key signaling pathway. Finally, we formulated a molecular docking prediction between the bioactive compound and the target protein marker derived from the previous analysis using Molecular Operating Environment tools. Results: This study found that curcumin and PGV-0 targeted different molecular pathways in temporomandibular arthritis compared to diclofenac sodium. Curcumin and PGV-0 shared a similar pathway to curcumin by modulating metalloproteinases (MMPs), especially MMP-9 and MMP-13. Moreover, diclofenac sodium influenced cyclooxygenase metabolism. Conclusion: In this study, PGV-0 targeted metalloproteinase in temporomandibular arthritis pathogenesis. This finding underlines the PGV-0 advantage in preventing metalloproteinase-related tissue damage in temporomandibular arthritis.
Catechin from Avocado Seed (Persea Americana Mill.) Potentially Targets Estrogen Receptor-Alpha: Computational-Based Analysis Aulia, Martiza; Rosani, Fahrana; Romadhona, Tarisa Nurafni; Kinanti, Lintang Gusti; Gabriel, Kevin; Rusdin, Agus; Novitasari, Dhania
Biota : Jurnal Ilmiah Ilmu-Ilmu Hayati Vol 10, No 3 (2025): October 2025
Publisher : Universitas Atma Jaya Yogyakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24002/biota.v10i3.10666

Abstract

Avocado seeds (Persea americana Mill.) are known to possess various pharmacological properties, including notable anticancer potential. While preliminary studies have reported the cytotoxic effects of avocado seed extracts on breast cancer cells, there is still a lack of comprehensive research exploring the underlying molecular mechanisms responsible for these effects. This study explores bioactive compounds found in avocado seeds as potential agents targeting estrogen receptor alpha (ERα), a key biomarker in breast and cervical cancers. The investigation employs a range of computational approaches, including the Lipinski Rule of Five, ADME/Tox predictions, pharmacophore screening, and molecular docking analysis. Of the ten tested compounds, seven passed the Lipinski Rule of Five. ADME/Tox analysis revealed that most compounds exhibited adequate human intestinal absorption (HIA), poor blood-brain barrier (BBB) penetration, moderate Caco-2 permeability, and good plasma protein binding (PPB), while some were predicted to be mutagenic or carcinogenic. Pharmacophore modeling yielded an AUC of 0.87, with procyanidin B scoring 45.09 as a hit compound. Molecular docking revealed catechin, hyoscyamine, and atropine had the lowest Gibbs free energy (-5.15, -0.10, -0.07 kcal/mol). Among the compounds, catechin in avocado seed shows the highest potential for development as an ER-targeted anticancer agent.
Antimigratory Evaluation from Curcumin-Derived Synthetic Compounds PGV-1 and CCA-1.1 on HCC1954 and MDA-MB-231 Cells Novitasari, Dhania; Meiyanto, Edy; Kato, Jun-ya; Jenie, Riris Istighfari
Indonesian Journal of Cancer Chemoprevention Vol 13, No 2 (2022)
Publisher : Indonesian Society for Cancer Chemoprevention

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14499/indonesianjcanchemoprev13iss2pp71-82

Abstract

Earlier findings reported the anticancer-mediated activities of curcumin-modified compounds Pentagamavunone-1 (PGV-1) and Chemoprevention Curcumin Analog 1.1 (CCA-1.1) with several mechanisms including cell cycle arrest, reactive oxygen species (ROS) production, and cell migration disruption. Our study aims to evaluate the antimigratory activity of PGV-1 and CCA-1.1 on aggressive breast cancer cell lines (MDA-MB-231 and HCC1954 cells) and their effect on HER2 protein. The trypan blue exclusion method was conducted for the antiproliferative effect. The PGV-1 or CCA-1.1 effect on cell migration was determined by wound healing assay. Using gelatin zymography, we checked the secretion level of matrix metalloproteinase (MMP). We also evaluated the human epidermal growth receptor-2 (HER2) level after incubation with PGV-1 or CCA-1.1 in HCC1954 cells by western blot. Based on the antiproliferation assay, MDA-MB-231 and HCC1954 cells were sensitive to PGV-1 and CCA-1.1. MMP-2 was only observed in HCC1954 cells while MMP-9 was only observed in MDA-MB-231. Both PGV-1 and CCA-1.1 significantly suppressed MMP-9 activity in MDA-MB-231 cells. Moreover, PGV-1 inhibited HER2 protein levels in HCC1954 although it was not significant, whereas CCA-1.1 did not affect HER2 protein. This study strengthens the scientific evidence for PGV-1 and CCA-1.1 activities for future exploration as candidate chemotherapy with multitarget against breast cancer.Keywords: Curcumin analog, cell migration, MMP-9, HER2, breast cancer.
The potency of bioactive constituents in Piper betle L. for Alzheimer Targeting on Caspase-3 - in silico studies Putri, Anindya Calista Nabila; Ashriany, Raissa Rerey; Salsabila, Sitti Kesya; Rahmaharva, Naila Dwi; Muljono, Fajar Oktavian; Fardhan, Firghi Muhammad; Novitasari, Dhania
Journal of Pharmaceuticals and Natural Sciences Vol. 1 No. 2 (2024): J. Pharm. Nat. Sci.
Publisher : B-CRETA Publisher (CV. Borneo Citra Kreatama)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.70392/rw708r52

Abstract

Alzheimer’s disease (AD) is a neurodegenerative condition that can disrupt memory, cognition, and neurological functions, Recent studies highlight caspase-3 as a potential target, with several lines of evidence pointing to the enzyme's possible role in the onset of AD. Several findings revealed that betel leaf was also examined to treat AD by targeting acetylcholinesterase in vitro and in silico, yet no evaluation had not been done in caspase-3 activity. Using molecular docking, Lipinski's and PreADMET prediction, an in-silico analysis of compounds found in betel leaf (Piper betle L.) was conducted in order to determine whether these compounds could be applied as therapeutic candidates in the treatment of Alzheimer's. To ascertain the drug similarity and ADMET profile of the evaluated ligands, the Mcule and PreADMET sites were used in the studies, which were followed by the molecular docking simulation software AutoDock. The findings demonstrated that all the tested compounds passed the physicochemical features based on Lipinski rule. Further analysis then showed that arecoline bound to the critical amino acid that involved in caspase-3 inhibition. Further evaluation needs to be done to confirm the molecular mechanism of P. betle leaves to AD.
Sinensetin pada Biji Pinang (Areca catechu) sebagai kandidat COX-2 Inhibitor pada Osteoarthritis: Studi In Silico Maharani, Anisa; Nurhaliza, Muthiah; Azzahra, Iqlima; Cindy, Cindy; Gabriel, Kevin; Rusdin, Agus; Novitasari, Dhania
Jurnal Farmasi Sains dan Terapan (Journal of Pharmacy Science and Practice) Vol. 12 No. 2 (2025): October
Publisher : Faculty of Pharmacy, Widya Mandala Surabaya Catholic University, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.33508/jfst.v12i2.5756

Abstract

Osteoarthritis (OA) merupakan penyakit peradangan sendi degeneratif akibat kerusakan tulang rawan yang termasuk ke dalam 10 besar penyakit lansia paling umum di Indonesia. COX-2 inhibitor secara selektif menginhibisi aktivitas enzim COX-2 sehingga menimbulkan efek analgesik dan antiinflamasi yang dapat mengurangi rasa sakit pada pasien osteoarthritis.  Berdasarkan penelitian yang telah ada, ekstrak biji pinang berpotensi menurunkan inflamasi sendi lutut. Tujuan dari penelitian ini adalah untuk menemukan kandungan bioaktif dalam biji pinang (Areca catechu) yang potensial sebagai antiinflamasi dan agen terapi baru pada OA melalui pendekatan komputasi secara in silico dengan molecular docking berdasarkan energi ikatan (∆G), konstanta inhibisi (KI), dan interaksi ikatan. Hasil molecular docking menunjukkan senyawa sinensetin memiliki energi ikatan terbaik yaitu -9,52 kcal/mol dan paling mendekati energi ikatan celecoxib yaitu -11,09 kkal/mol. Adapun konstanta inhibisi senyawa sinensetin yaitu 104,30 μM dan interaksi ikatan dengan reseptor COX-2 menunjukkan adanya interaksi ikatan hidrogen ILE A:503; ikatan karbon-hidrogen SER A:339; ikatan pi-sigma VAL A:509; ikatan alkyl VAL A:335, TRP A:373, LEU A:370; ikatan pi-alkyl VAL A:509. Oleh karena itu, sinensetin pada biji pinang berpotensi untuk dijadikan sebagai kandidat antiinflamasi khususnya untuk terapi osteoarthritis.
Co-Authors Andhryanti, Rifa Nurfadila Ashriany, Raissa Rerey Aulia Rahman, Faaza Aulia, Martiza Azzahra, Iqlima Banun Kusumawardani Cahyaningrum, Lydia CINDY CINDY Dwi Merry Christmarini Robin Edy Meiyanto Fadhilah, Naya Fardhan, Firghi Muhammad Fathin, Nayla Maymuna Gabriel, Kevin Hess, Aurelina Yunita Kato, Jun-Ya Kinanti, Lintang Gusti Lestari, Mila Ayu Maharani, Anisa Mahira, Tsania Moulana, Mohammad Zaeni Muljono, Fajar Oktavian Nunuk Purwanti Nurhaliza, Muthiah Oktaviana, Lina Pramudita, Fransisca Widi Putri, Anindya Calista Nabila Putri, Nazwa Septiriana Qurrotaayun, Ghina Alya Putri Rahmaharva, Naila Dwi Ramadhani, Siti Zhahira Retno Ardhani Riris Istighfari Jenie Romadhona, Tarisa Nurafni Rosani, Fahrana Rubianti, Retno Rusdin, Agus Salsabila, Sitti Kesya Sitompul, Joy Elizabeth Nauli Zhafirah, Noor