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Salmahaminati
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Department of ChemistryFaculty of Mathematics and Natural ScienceUniversitas Islam IndonesiaProf. Dr. H. Zanzawi Soejoeti Building, Kampus Terpadu UII Jl. Kaliurang Km.14,5 Sleman, Yogyakarta, 55584
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INDONESIA
IJCR (Indonesian Journal of Chemical Research)
Published by Universitas Islam Indonesia
ISSN : 23549610     EISSN : 26145081     DOI : 10.20885
Core Subject : Science, Engineering,
Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Materials Science & Nanotechnology
IJCR is intended to be the journal for publishing articles reporting the results of research on Chemistry field with related topics, as well as with their development through interdisciplinary and multidisciplinary approach. The types of articles published in this journal include research articles, review articles and short communication. This journal covers some topics include: Inorganic Chemistry Physical Chemistry Computational Chemistry Biochemistry Analytical Chemistry Organic Chemistry Food and Medicinal Chemistry Environmental Chemistry Material Chemistry
Arjuna Subject : Kimia(semua kategori) - Kimia (Lain-Lain)
Articles 132 Documents
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Molecular Docking of Quinoline-1,2,3-Triazole Derivatives as Potential Anti-Breast Cancer Agents Targeting Estrogen Receptor-α Putri, Aisyah; Azra, Fajriah
INDONESIAN JOURNAL OF CHEMICAL RESEARCH Vol. 11 No. 1 (2026): Volume 11, ISSUE 1, 2026
Publisher : Chemistry Department, Universitas Islam Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20885/ijcr.vol11.iss1.art14

Abstract

Breast cancer remains one of the leading causes of cancer-related morbidity and mortality among women worldwide. Estrogen Receptor Alpha (ER-α) is a key regulator of ER-positive breast cancer cell proliferation and represents an important target for anticancer drug development. This study evaluated the potential of quinoline-1,2,3-triazole derivatives as ER-α inhibitors using an in silico approach. Fifteen compounds were analyzed through molecular docking against ER-α (PDB ID: 3ERT) using MOE software. Docking validation confirmed the reliability of the protocol with an acceptable RMSD value. All compounds exhibited favorable binding within the active site of ER-α. Among them, compound 5h showed the strongest binding affinity with a docking score of −12.76 kcal/mol, surpassing that of the native ligand.  Interaction analysis revealed the involvement of important amino acid residues, including Glu353, Arg394, Leu387, and Met421. ADMET prediction indicated favorable pharmacokinetic properties. These findings suggest that quinoline-1,2,3-triazole derivatives have potential as anti-breast cancer agents targeting ER-α.
In Silico Study of Imidazole-Morpholine-1,2,4-Oxadiazole Derivatives as Candidate Breast Cancer Drugs via Molecular Docking Targeting ER-α, ADMET Analysis and Drug-Likeness Assessment Herman, Mega Silpika Herman; Azra, Fajriah
INDONESIAN JOURNAL OF CHEMICAL RESEARCH Vol. 11 No. 1 (2026): Volume 11, ISSUE 1, 2026
Publisher : Chemistry Department, Universitas Islam Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20885/ijcr.vol11.iss1.art15

Abstract

Breast cancer is one of the leading causes of death among women worldwide. One of the causes of breast cancer is the overexpression of estrogen receptor alpha (Erα). Imidazole-morpholine-1,2,4-oxadiazole derivatives have been reported to exhibit cytotoxic activity against MCF-7 cells; however, their interaction with Erα has not yet been studied. This study aims to evaluate the potential of an imidazole-morpholine-1,2,4-oxadiazole derivative as a candidate anti-breast cancer drug using an in silico approach targeting Erα through molecular docking, as well as to predict the pharmacokinetic properties and toxicity of the compound using ADMET analysis. Molecular docking was performed using MOE 2019.0102 software with the Erα receptor (PDB: 3ERT), while ADMET predictions were conducted using pkCSM and swissADME software. The molecular docking results showed that the tested compounds exhibited good binding affinity for the target Erα receptor, specifically compound 7f, with a binding energy of -7.43 kcal/mol and an RMSD of 1.8 Å. Although compound 7f has a higher binding energy than tamoxifen, it still exhibits stable interactions at the active site of the ERα receptor, specifically with Leu346 and Glu353. Furthermore, the ADMET results indicate that compound 7f meets the criteria for drug candidacy based on Lipinski’s rules and ADMET predictions. However, it has drawbacks such as low permeability in Caco-2 cells, as well as being a P-gp substrate and exhibiting positive Ames toxicity and hepatotoxicity. Therefore, further experimental optimization and validation through in vitro or in vivo studies are necessary to improve the drug’s distribution and safety before proceeding with further development.

Page 14 of 14 | Total Record : 132

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