Article Sidebar
Main Article Content
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.
Article Details
Authors who publish with this journal agree to the following terms:
- Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution License that allows others to share the work with an acknowledgment of the work's authorship and initial publication in this journal.
- Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgment of its initial publication in this journal.
- Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges, as well as earlier and greater citation of published work (See The Effect of Open Access).