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All Journal Biota: Jurnal Ilmiah Ilmu-Ilmu Hayati Jurnal Sains dan Teknologi
Dhania Novitasari
Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran
Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemistry Civil Engineering, Building, Construction & Architecture Physics Transportation

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Catechin from Avocado Seed (Persea Americana Mill.) Potentially Targets Estrogen Receptor-Alpha: Computational-Based Analysis Martiza Aulia; Fahrana Rosani; Tarisa Nurafni Romadhona; Lintang Gusti Kinanti; Kevin Gabriel; Agus Rusdin; Dhania Novitasari
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.
In Silico Study of Digitoxin from Foxglove (Digitalis purpurea L.) on Beta-1 Adrenergic Receptors in Heart Failure and Atrial Fibrillation Agung Adnan Pratama; Raden Verlisa Febriani; Cantik Batrisyia Ali; Riefka Berliana Khoir; Andi Salwa Karima; Dhania Novitasari
Jurnal Sains Dan Teknologi | E-ISSN : 3063-9980 Vol. 3 No. 1 (2026): Juli - September
Publisher : GLOBAL SCIENTS PUBLISHER

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Abstract

Atrial fibrillation and heart failure are highly morbid and mortal cardiovascular diseases worldwide. Beta-1 adrenergic receptors are the mediators of cardiac function and the primary therapeutic targets in both diseases. Digitalis purpurea L., popularly known as foxglove or thimble flower is a medicinal herb used traditionally to cure heart disease and contains a cardiac glycoside alkaloid compound, digitoxin. This study aims to investigate in silico the potential interaction of digitoxin with beta-1 adrenergic receptors as a drug lead for heart failure and atrial fibrillation treatment. Bioactive compounds of Digitalis purpurea were systematically evaluated for their physicochemical properties according to Lipinski’s Rule of Five (RO5), pharmacokinetic profiles via ADMET prediction, pharmacophore features using LigandScout, and molecular interactions through molecular docking employing AutoDock 4.2.6. Results demonstrated that digitoxin has best oral bioavailability and intensively binds beta-1 adrenergic receptors with a Gibbs free energy of -9.24 kcal/mol, where hydrogen and hydrophobic interactions between digitoxin and receptor active site residues form. All of these show that digitoxin may be able to be developed as a heart failure and atrial fibrillation natural-based drug.
Co-Authors Agung Adnan Pratama Agus Rusdin Andi Salwa Karima Cantik Batrisyia Ali Fahrana Rosani Kevin Gabriel Lintang Gusti Kinanti Martiza Aulia Raden Verlisa Febriani Riefka Berliana Khoir Tarisa Nurafni Romadhona