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All Journal Jurnal Periodic Jurusan Kimia UNP Jurnal Pendidikan dan Pembelajaran Kimia (JPPK) JURNAL EKSAKTA PENDIDIKAN (JEP) JURNAL PENDIDIKAN TAMBUSAI Walisongo Journal of Chemistry Eksakta : Berkala Ilmiah Bidang MIPA Jurnal Crystal : Publikasi Penelitian Kimia dan Terapannya Pelita Eksakta G-Tech : Jurnal Teknologi Terapan Journal of Educational Chemistry (JEC) Edukimia Entalpi Pendidikan Kimia Ekasakti Jurnal Penelitian dan Pengabdian (EJPP) SCIENCE : Jurnal Inovasi Pendidikan Matematika dan IPA IJCR (Indonesian Journal of Chemical Research) Jurnal Pijar MIPA Bhakti Nagori (Jurnal Pengabdian kepada Masyarakat) MASALIQ: Jurnal Pendidikan dan Sains Entalpi Pendidikan Kimia Jurnal Pengabdian Pada Masyarakat Chimica Didactica Acta : Journal of Chemistry and Chemistry Education Indonesian Journal of Chemical Science
Fajriah Azra
Universitas Negeri Padang
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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.
DOCKING SIMULATION OF 1,2,3-TRIAZOLO-INDOLE-2-CARBOXYLATE DERIVATIVES AS POTENTIAL HER2 INHIBITORS FOR BREAST CANCER THERAPY Alia Rahman; Fajriah Azra
Jurnal Crystal : Publikasi Penelitian Kimia dan Terapannya Vol. 8 No. 2 (2026): Literasi Artikel Penelitian Kimia
Publisher : Program Studi Kimia, Fakultas MIPA, Universitas PGRI Banyuwangi

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.36526/jc.v8i2.7201

Abstract

HER2 is a tyrosine kinase receptor involved in cell proliferation, differentiation, and survival. Its overexpression promotes cancer progression and therapeutic resistance, indicating the need for new HER2 inhibitors. In this study, twelve 1,2,3-triazolo-indole-2-carboxylate derivatives were evaluated as potential HER2 inhibitors using in silico approaches. Drug-likeness was analyzed using SwissADME, ADMET properties were predicted with pkCSM, and molecular docking was performed using MOE. Docking analysis indicated that several compounds exhibited strong binding affinity toward HER2, with compounds 6b, 6c, 6d, 6e, and 9a identified as the most promising candidates. Among them, compound 6d showed the most balanced profile, combining strong binding affinity, favorable interactions comparable to lapatinib, moderate aqueous solubility, high Caco-2 permeability, non-substrate behavior toward P-gp, and non-mutagenic properties. ADMET evaluation revealed that all compounds complied with Lipinski’s rule and exhibited high total clearance. However, limitations were observed in distribution parameters (VDss, Fu, and BBB), potential hepatotoxicity, and inhibition of several CYP enzymes, except CYP2D6. Overall, compound 6d is proposed as a promising HER2 inhibitor candidate, although further in vitro and in vivo validation is required to improve safety and pharmacokinetic profiles.
MOLEKULER DOCKING SENYAWA TURUNAN BENZIMIDAZOLE DENGAN PROTEIN TARGET EGFR SEBAGAI OBAT ANTI-KANKER PAYUDARA fadillah hakim; Fajriah Azra
Jurnal Crystal : Publikasi Penelitian Kimia dan Terapannya Vol. 8 No. 2 (2026): Literasi Artikel Penelitian Kimia
Publisher : Program Studi Kimia, Fakultas MIPA, Universitas PGRI Banyuwangi

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.36526/jc.v8i2.7203

Abstract

Kanker merupakan salah satu penyebab utama kematian di seluruh dunia. Di antara berbagai jenis kanker, kanker payudara menempati posisi yang sangat penting sebagai penyebab utama kematian pada wanita di seluruh dunia. Selain itu, Reseptor Faktor Pertumbuhan Epidermal (EGFR) juga dapat berperan dalam memicu perkembangan kanker payudara. Gugus benzimidazol memungkinkan berbagai pola substitusi pada tujuh posisi, yang memungkinkan bioaktivitas yang beragam dan unik dalam beberapa kelas obat. Senyawa ini memiliki banyak manfaat medis, termasuk antijamur, antikanker, antiulkus, antimikroba, antikoagulan, antivirus human cytomegalovirus (HCMV), antiinflamasi, dan penghambat HIV-1. Perkembangan teknologi telah memungkinkan pemodelan obat menggunakan metode in silico. Salah satu metode yang banyak digunakan adalah molecular docking, yaitu simulasi komputer untuk memprediksi interaksi ligan dengan reseptor target pada situs aktifnya. Hasil senyawa turunan benzimidazol 4d, 4e, dan 4i yang paling stabil diperoleh dan mencapai profil kelayakan ADMET terbaik. Pendekatan in silico yang digunakan dalam penelitian ini terbukti efektif untuk mempercepat seleksi senyawa turnan benzimidazole sebagai penentu (dice) untuk obat antikanker payudara.
Studi In Silico Turunan Imidazopirimidin sebagai Agen Antikanker Payudara terhadap Protein ER-α, ADMET, dan Drug-Likeness Chandra, Muhammad; Azra, Fajriah
MASALIQ Vol 6 No 4 (2026): MASALIQ: Jurnal Pendidikan dan Sains
Publisher : Lembaga Yasin AlSys

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.58578/masaliq.v6i4.10974

Abstract

Breast cancer is one of the leading causes of global mortality, requiring the development of new therapeutic agents that are more effective and selective. This study aims to evaluate the potential of 20 imidazopyrimidine derivative compounds as candidate selective inhibitors of Estrogen Receptor Alpha (ER-α). This study used an in silico approach that included molecular docking using MOE 2019.0102 software with ER-α target protein (PDB ID: 3ERT), followed by drug-likeness screening based on Lipinski’s Rule of Five and prediction of the ADMET pharmacokinetic profile through the SwissADME and pKCSM web servers. The molecular docking results showed that Compound 15 had the strongest binding affinity, with a docking score (S) of -11.94 kcal/mol and a Root Mean Square Deviation (RMSD) value of 0.7 Å, better than the control ligand 4-hydroxytamoxifen (S = -11.1 kcal/mol; RMSD = 1.8 Å). Other potential compounds that showed high affinity were Compound 13 (S = -11.20 kcal/mol) and Compound 1 (S = -10.88 kcal/mol). The ligand-protein complex was stabilized by hydrogen bonds, hydrophobic interactions, and pi-sulfur interactions in the receptor’s active pocket. Physicochemical prediction showed that most compounds met Lipinski’s Rule of Five criteria for oral drug candidates and had good ADMET solubility, permeability, and elimination profiles without indications of hepatotoxicity. The conclusion of this study affirms that imidazopyrimidine derivatives, particularly Compounds 15, 13, and 1, have potential as candidate ER-α-targeted breast anticancer agents. These findings provide an initial contribution to the development of breast anticancer therapy candidates and need to be followed up through experimental in vitro and in vivo studies.
Co-Authors Achie Keylla Ahmad Raisan R.P Aisyah Putri, Aisyah Alia Rahman Ananda Putra Andromeda Andromeda Andromeda Anisa Pradila Annisa Ade Putri Annisa Annisa Annisa Khairani Putri Asmiyunda Asmiyunda Aulia, Diva Aura, Selfi Monica Ayu Wulandari Azzahra, Siti Batri, Vani Mayfi Bayharti . Bayharti Bayharti Budhi Oktavia Chandra, Muhammad Cici Nur Awida Della Rezkyta Amanda Devi, Novi Arnita Dinda Purnama Kristy Dwi Finna Syolendra Edi Nasra Elfa Hayati Fadhillah, Trisa fadillah hakim Faizah Qurrata Aini Fauzana Gazali Fitri Amelia Guspatni Guspatni Halizah, Wardah Hardeli - Hardeli Hardeli Herman, Mega Silpika Herman Indang Dewata Intan Nadya Istiva Depiyahani Jelita, Nabilah Putri Kristy, Dinda Purnama M. Iqbal S.G Ma'ruf, Hanif Sabawi Malinda, Tasya Mardani, Meri Aulia Maulidiana, Cindy Vikem Melati Wahyuni Meri Aulia Mardani Miftahul Khair Minda Azhar Minda Azhar Mirella Fonda Maahury Munifa Mahdiah Nadya UP Nagmah Putri Dinda Toni Nesha Putri Adi Nofri Yuhelman Norma Wahyunita Pera Meilita Pidiana, Dhea Putri Jelita, Nabilah Putri, Fitria Eka Qory Sidwa Jufri Rahadian Zainul ramadhan, muhammad_arvito Ramadhani, Fajri Randa Sagita Rifka Andani Riga Riga Riri Wahyuni Robiatul Adawiyah Sagita, Randa Sari, Trisna Kumala Selfi Monica Aura Septya Anggraini Shelvy WA Silvinia Humaira Silvira Rahmi Suryelita Suryelita . Syafriadi, Riko Syamsi Aini Tessa Faradilla Ulfa Autafia Umar Kalmar Nizar Vani Mayfi Batri Viona Maharani Yeri Mardesi Yerimadesi Zonalia Fitriza