Authors
Divyanshi Thakur, Mangaldip Ghosh, Shivam Nag, Kalicharan Sharma
Published in
In silico pharmacology. Volume 14. Issue 3. Pages 227. Epub Sep 06, 2026.
Abstract
Targeting tumor angiogenesis through vascular endothelial growth factor receptor-2 (VEGFR-2) remains a promising strategy for breast cancer therapy. In this present research study, a novel series of quinoline-triazole hybrids (SVI01-SVI10) was designed, synthesized, and evaluated as potential VEGFR-2 inhibitors. The compounds were characterized and subjected to molecular docking, MM/GBSA study and MD simulations to investigate their binding affinity and stability within the VEGFR-2 active site (PDB ID: 1Y6A). In vitro cytotoxicity against the MCF-7 breast cancer cell line revealed that compound SVI08 exhibited the moderate activity (IC50 = 13.5 µM), compared to the standard doxorubicin (IC50 = 2.98 µM). Upon docking study, all compounds showed favourable binding interactions with Cys917 in hinge region, along with stable protein-ligand complexes during 100 ns simulations. ADMET profiling indicated acceptable drug-like properties for all compounds. Furthermore, in vivo sub-acute toxicity studies in Wistar rats confirmed that SVI08 is well tolerated up to 50 mg/kg, with no significant histopathological abnormalities. Overall, these findings highlight quinoline-triazole hybrid SVI08 as a preliminary lead to the further optimization as a VEGFR-2-targeted anticancer agents.
The online version contains supplementary material available at https://doi.org/10.1007/s40203-026-00728-y.
PMID:
42707550
Bibliographic data and abstract were imported from PubMed on 08 Sep 2026.
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