Synthesis of thiazoloquinolinone derivatives: molecular docking, MD simulation, and pharmacological evaluation as VEGFR-2 inhibitors.

ABSTRACT: We synthesized a series of novel thiazoloquinolinone derivatives, achieving moderate to high yields ranging from 74 to 96%, and assessed their efficacy against Vascular Endothelial Growth Factor Receptor-2 (VEGFR-2) using in silico methodologies. The structures of these compounds were characterized through various spectroscopic techniques, including ¹H-NMR, ¹³C-NMR, IR, and mass spectrometry. Comprehensive computational analyses, encompassing molecular docking, molecular dynamics (MD) simulations, and absorption, distribution, metabolism, excretion, and toxicity (ADMET) profiling, were conducted. Docking studies with VEGFR-2 revealed that all synthesized compounds exhibited docking scores between - 3.24 and - 6.63, indicating varying degrees of binding affinity. Notab

SUBMITTER: Amiri Z 

PROVIDER: S-EPMC11972512 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature