Article Per Year (5 Year)
p-Index From 2021 - 2026
0.23
P-Index
This Author published in this journals
All Journal Jurnal Crystal : Publikasi Penelitian Kimia dan Terapannya
Alia Rahman
Universitas Negeri Padang
Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering

Published : 1 Documents Claim Missing Document
Claim Missing Document
Check
Articles

Found 1 Documents
Search

 1 
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.
Co-Authors Fajriah Azra