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All Journal Biota: Jurnal Ilmiah Ilmu-Ilmu Hayati Indonesian Journal of Cancer Chemoprevention Indonesian Journal of Pharmaceutical Science and Technology Indonesian Journal of Biotechnology Dental Journal (Majalah Kedokteran Gigi) The Indonesian Biomedical Journal Indonesian Journal of Pure and Applied Chemistry Pharmacoscript Jurnal Insan Farmasi Indonesia Indonesian Journal of Biological Pharmacy Medical Sains : Jurnal Ilmiah Kefarmasian Journal of Pharmaceuticals and Natural Sciences Medical Sains : Jurnal Ilmiah Kefarmasian Indonesian Journal of Chemical Science Jurnal Farmasi Sains dan Terapan (Journal of Pharmacy Science and Practice)
Dhania Novitasari
Departemen Analisis Farmasi Dan Kimia Medisinal, Fakultas Farmasi, Universitas Padjadjaran
Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemistry Computer Science & IT Dentistry Health Professions Immunology & microbiology Materials Science & Nanotechnology Medicine & Pharmacology Physics Public Health

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The Bioactive Constituents of Piper aduncum L. as Estrogen Receptor-α Inhibitors: in silico studies Shafa, Nafis; Lathifah, Salma Sri; Alifa, Zahra; Syahid, Muhammad; Ismail, Dzava Prawinsyah Fairus; Mahardika, Bintang Satrio; Novitasari, Dhania
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.v5i3.69270

Abstract

Wild betel (Piper aduncum L.) is a traditional medicinal plant with reported anticancer potential, particularly against breast cancer. Breast cancer remains a leading cause of cancer-related mortality worldwide, largely driven by estrogen receptor alpha (ERα)–mediated tumor growth. This study aimed to evaluate the potential of bioactive compounds from P. aduncum as ERα inhibitors using an in silico approach. Twenty compounds identified from P. aduncum were assessed for drug-likeness and ADMETox properties, followed by pharmacophore modeling and molecular docking against ERα. Phlorizin, linalool, and phloretin exhibited the highest pharmacophore fit scores, with the optimal model demonstrating strong predictive performance (AUC = 0.95). Among these compounds, phlorizin showed the strongest binding affinity for ERα (−10.38 kcal/mol), with a predicted inhibition constant of 24.77 µM, forming key interactions with GLU353, ALA350, and LEU525, comparable to those of the reference ligand 4-hydroxytamoxifen. Overall, these findings indicate that P. aduncum–derived compounds, particularly phlorizin, phloretin, and linalool, are promising ERα inhibitor candidates and merit further experimental validation for breast cancer therapy.
In Silico Study of Bioactive Compounds from Syzygium malaccense Targeting HER2 and Progesterone Receptors in Breast Cancer Fauzan, Nawadhir; Prasetiawati, Riska; Suherman, Meilia; Novitasari, Dhania; Muchtaridi, Muchtaridi
Indonesian Journal of Cancer Chemoprevention Vol 16, No 1 (2025)
Publisher : Indonesian Society for Cancer Chemoprevention

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14499/indonesianjcanchemoprev16iss1pp1-14

Abstract

Breast cancer remains one of the most common causes of cancer-related deaths among women, with progesterone receptor (PR) and human epidermal growth factor receptor 2 (HER2) being key molecular targets in its progression. This study aimed to explore the potential of bioactive compounds from Syzygium malaccense that have exhibited anticancer activities, as targeted inhibitors for PR and HER2, using computational approaches. A total of 155 compounds were initially screened for anticancer potential using the Prediction of Activity Spectra for Substances (PASS), identifying 80 compounds for further analysis. Drug-likeness and pharmacokinetic predictions indicated that several compounds complied with the Rule of Five (RO5) and had favorable absorption and distribution profiles, suggesting their suitability as oral drug candidates. Molecular docking revealed that quercetin exhibited favorable interactions with PR, particularly involving the ARG 766 residue, while myricetin demonstrated strong binding affinity to HER2, surpassing trastuzumab, and interacting with key residues Asp 863, Lys 753, Ala 751, and Leu 796. Molecular dynamics simulations confirmed the stability of the Myricetin-HER2 complex under physiological conditions over 15 ns, supporting its potential as a HER2 inhibitor. These findings highlight myricetin and quercetin as promising natural compounds for breast cancer therapy targeting HER2 and PR, respectively. However, further experimental validation, including in vitro and in vivo studies, is necessary to confirm their therapeutic efficacy and safety. Overall, this study supports Syzygium malaccense as a valuable source of natural bioactive compounds for breast cancer drug discovery.Keywords: in silico screening, Syzygium malaccense, breast cancer, progesterone receptor, HER2.
Targeting Androgen Receptor with Boesenbergia rotunda Phytoconstituents: A Computational-based Perspective Widarso, Najla Yasmintia; Mahwati, Ari Anggi; Sibuea, Irene Ivory; Ismail, Dzava Prawinsyah Fairus; Mahardika, Bintang Satrio; Novitasari, Dhania
Indonesian Journal of Cancer Chemoprevention Vol 16, No 1 (2025)
Publisher : Indonesian Society for Cancer Chemoprevention

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14499/indonesianjcanchemoprev16iss1pp29-43

Abstract

Prostate cancer is characterized by abnormal cell proliferation within the prostate gland, driven in part by the activation of androgen receptor (AR) upon binding with testosterone. The receptor, therefore, represents a critical therapeutic target in prostate cancer management. Boesenbergia rotunda or fingerroot (or temu kunci in Indonesia), a medicinal plant widely used in traditional medicine, has been reported to exhibit diverse pharmacological activities, including anticancer effects. However, despite these promising bioactivities, no molecular level or computational studies have been conducted to explore its interaction with AR. In this study, the anticancer potential of eighteen secondary metabolites from B. rotunda rhizome was investigated in silico against the AR to identify new therapeutic candidates. The test ligands were evaluated for their physicochemical properties in accordance with Lipinski’s rule of five, ADME/Tox predictions, pharmacophore screening, and molecular docking, in comparison with the reference drug bicalutamide. Among the evaluated compounds, boesenbergin A demonstrated the strongest binding affinity to AR, with a binding energy of –11.89 kcal/ mol and an inhibition constant of 1.92 nM. Importantly, boesenbergin A engaged amino acid residues, including TRP: 741, like bicalutamide, indicating comparable binding interactions. These findings suggest that boesenbergin A holds substantial promise as a natural anticancer lead compound targeting the AR and warrants further investigation as a potential therapeutic agent for prostate cancer.Keywords: Boesenbergia rotunda, boesenbergin A, prostate cancer, in silico.
Rapid and Non-Destructive Analysis of Plant Material Using FTIR and Chemometric Methods Salsabilla, Bunga Indra; Muchtaridi, Muchtaridi; Megantara, Sandra; Novitasari, Dhania; Musfiroh, Ida
Indonesian Journal of Pharmaceutical Science and Technology Vol 13, No 1 (2026)
Publisher : Indonesian Journal of Pharmaceutical Science and Technology

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24198/ijpst.v13i1.63950

Abstract

Plant material analysis requires efficient, reliable, and sustainable methods for characterization, authentication, and quality control. Fourier Transform Infrared Spectroscopy (FTIR), combined with chemometrics, has emerged as a non-destructive approach that requires minimal sample preparation. This review summarizes developments and applications of FTIR chemometrics in plant analysis from 2015 to 2025, based on more than 32 published studies. The evolution of data analysis is described from classical techniques, including Principal Component Analysis and Partial Least Squares, to machine learning methods such as Support Vector Machines and Random Forests. Various FTIR modes, namely ATR FTIR, DRIFTS, and FTIR PAS, are discussed for analyses of leaves, roots, rhizomes, flowers, fruits, and fossilized plant materials. Reported applications include species identification with accuracies approaching 100%, geographic origin authentication with 77-94% accuracy, detection of adulteration in high-value commodities such as saffron, quantification of bioactive constituents with determination coefficients of 0.96-0.99, and assessment of environmental or agronomic influences on plant composition. Although challenges remain, particularly matrix complexity and calibration transfer, FTIR chemometrics represents a sustainable, rapid, and cost-effective tool for research and industrial quality control. Future directions emphasize the global integration of artificial intelligence and instrument miniaturization.
Co-Authors Adam Hermawan Ade Safitri Aisyah Tasza Noor Alifa, Zahra Andhryanti, Rifa Nurfadila Andika Andika Anselma Ivanawati Ardhita Marshella Dhanu Ashriany, Raissa Rerey Aulia Rahman, Faaza Aulia, Martiza Azzahra, Iqlima Banun Kusumawardani Beni Lestari Cahyaningrum, Lydia CINDY CINDY Devyanto Hadi Triutomo Dwi Merry Christmarini Robin Ediati Sasmito Ediati Sasmito Edy Meiyanto Edy Meiyanto Edy Meiyanto Edy Meiyanto Fadhilah, Naya Fardhan, Firghi Muhammad Fathin Nayla Maymuna Fathin, Nayla Maymuna Fauzan, Nawadhir Fa’aizah Masayu Kyla Fitriana Hayyu Arifah Gabriel, Kevin Herwandhani Putri Hess, Aurelina Yunita Ida Musfiroh -, Ida Musfiroh Ismail, Dzava Prawinsyah Fairus Jasimah, Jasimah Jun-ya Kato Kato, Jun-Ya Kinanti, Lintang Gusti Laeli Muntafiah Lathifah, Salma Sri Layung Sekar Sih Wikanthi Lestari, Mila Ayu Maharani, Anisa Mahardika, Bintang Satrio Mahira, Tsania Mahwati, Ari Anggi Masyithah Sitti MEGANTARA, SANDRA Meilia Suherman, Meilia Moordiani Moordiani Moulana, Mohammad Zaeni Muchtaridi Muchtaridi Muhammad Syahid Muljono, Fajar Oktavian Muthi Ikawati Nindi Wulandari Nunuk Purwanti Nur Fitra Sari Nurhaliza, Muthiah Oktaviana, Lina Pramudita, Fransisca Widi Prisnu Tirtanirmala Putri Salma Chiara Putri, Anindya Calista Nabila Putri, Nazwa Septiriana Putri, Viona Algesia Fiola Putri, Yolla Adellia Qurrotaayun, Ghina Alya Putri Rahmadhani Nabilah Rahmaharva, Naila Dwi Rahmawati Rahmawati Ramadhani, Siti Zhahira Ratna Asmah Susidarti Retno Ardhani Retno Murwanti Riris Istighfari Jenie Riris Istighfari Jenie Riska Prasetiawati, Riska Rizal Alya Izzati Zhafira Romadhona, Tarisa Nurafni Rosani, Fahrana Rubianti, Retno Rusdin, Agus Rusmina Aulia Hasanah Salsabila, Sitti Kesya Salsabilla, Bunga Indra Sari Fiona Puspita Sari Haryanti Shafa, Nafis Sibuea, Irene Ivory Sitompul, Joy Elizabeth Nauli Sri Handayani Widarso, Najla Yasmintia Zahrotul Ulum Zhafirah, Noor