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All Journal Indonesian Journal of Cancer Chemoprevention Journal of Pharmaceuticals and Natural Sciences
Dhania Novitasari
Faculty of Pharmacy, Universitas Padjadjaran
Biochemistry, Genetics & Molecular Biology Health Professions Immunology & microbiology Medicine & Pharmacology

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In Silico Study of Bioactive Compounds from Syzygium malaccense Targeting HER2 and Progesterone Receptors in Breast Cancer Nawadhir Fauzan; Riska Prasetiawati; Meilia Suherman; Dhania Novitasari; 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.
In Silico Study of Phytochemical Compound from Daun Kluwih  (Artocarpus camansi) as an Antidiabetic Targeting Aldose Reductase Dinar Umaimah Radani; Ignasia Anindya Pintagratia; Anindya Nursanti Syaiful; Fahri Renaldi; Fachrizal Dwi Kautsar; Dhania Novitasari
Journal of Pharmaceuticals and Natural Sciences Vol. 3 No. 1 (2026): 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/jpns.v3i1.49

Abstract

Diabetes Mellitus (DM) is a disease characterized by increased blood glucose levels. The most common type of diabetes is type 2 diabetes mellitus. Aldose Reductase is an enzyme that works in the polyol pathway. The polyol pathway is the pathway where glucose is metabolized by aldose reductase into sorbitol. The end result of this polyol pathway will accumulate in the tissue so that there is a disruption of the osmolarity of the basal membrane which can cause complications of diabetes mellitus. Therefore, the activity of the aldose reductase enzyme must be inhibited, one of which is using chemical compounds so that complications such as cataracts do not occur. Tests conducted in this study include Lipinski's RO5, ADMETox, pharmacophore screening, and molecular docking. From the test results, it was found that the most potential compound in treating Diabetes Mellitus is Cycloartenol Acetate.
Uncovering Anti-Obesity Candidates from Robusta Green Coffee: In Silico Evaluation of Bioactive Compounds Targeting PPAR-α Bintang Satrio Mahardika; Viona Algesia Fiola Putri; Yolla Adellia Putri; Jasimah Jasimah; Kevin Gabriel; Agus Rusdin; Dhania Novitasari
Journal of Pharmaceuticals and Natural Sciences Vol. 2 No. 3 (2025): 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/jpns.v2i3.40

Abstract

Obesity arises from a chronic imbalance between energy intake and expenditure, leading to excessive accumulation of body fat. Peroxisome proliferator-activated receptor-alpha (PPARα) plays a key regulatory role in lipid metabolism, particularly in reducing the de novo synthesis of fatty acids. Robusta coffee has been widely consumed as part of the lifestyle, yet scientific evidence for its pharmacological effects is limited. This study aimed to evaluate the molecular interactions between secondary metabolites from Green Bean Coffee Robusta (Coffea canephora P.) and PPARα using in silico approaches. The workflow included screening compounds from C. canephora based on Lipinski’s Rule of Five (RO5) and ADMET predictions, followed by pharmacophore modelling and molecular docking simulations using AutoDock against PPARα (PDB ID: 2P54). All the bioactive constituents in C. canephora met the requirements of RO5, and several metabolites were assessed based on their pharmacokinetic profile and toxicology prediction. Further molecular docking analysis identified 4-ethyl-2-methoxyphenol as the most promising anti-obesity candidate, demonstrating the lowest binding energy (-4.58 kcal/mol) and an inhibition constant of 440.47 µM. The compound formed key hydrogen bonds with amino acid residues ALA333, THR279, CYS276, and CYS275. These findings suggest that 4-ethyl-2-methoxyphenol from Green Bean Coffee Robusta exhibits potential as an anti-obesity agent through its interaction with the PPARα receptor. Further in vitro and in vivo studies are required to validate its pharmacological effects.
Co-Authors Agus Rusdin Anindya Nursanti Syaiful Bintang Satrio Mahardika Dinar Umaimah Radani Fachrizal Dwi Kautsar Fahri Renaldi Ignasia Anindya Pintagratia Jasimah Jasimah Kevin Gabriel Meilia Suherman Muchtaridi Muchtaridi Nawadhir Fauzan Riska Prasetiawati Viona Algesia Fiola Putri Yolla Adellia Putri