A series of 4-hydroxycoumarin derivatives were designed and synthesized in order to find some more potent antibacterial drugs. Their antibacterial activities against Escherichia coli, Pseudomonas aeruginosa, Bacillus subtilis and Staphylococcus aureus were tested. These compounds showed good antibacterial activities against Gram-positive strains. Compound 4 g represented the most potent antibacterial activity against Bacillus subtilis and S. aureus with MIC of 0.236, 0.355 μg/mL, respectively. What's more, it showed the most potent activity against SaFabI with IC50 of 0.57 μM. Molecular docking of 4 g into S. aureus Enoyl-ACP-reductase active site were performed to determine the probable binding mode, while the QSAR model was built to check the previous work as well as to introduce new directions.
VEGFR2 has been proved to play a major role in the regulation of tumor angiogenesis. Twenty-one 4-alkoxyquinazoline-based derivatives have been designed and synthesized as vascular endothelial growth factor receptor 2 (VEGFR2) inhibitors, and their biological activities were evaluated. Among these compounds, compound 3h exhibited the most potent inhibitory activities against VEGFR2 tyrosine kinase and cell proliferation, with the IC50 values of 2.89 nm (for VEGFR2) and 0.25 μm (for MCF-7), which were comparable with the control compound. Docking simulation was performed to position compound 3h into the 4ASE active site, and the result showed that compound 3h could bind well at the 4ASE active site.
Phosphoinositide 3-kinase (PI3K) is an attractive target to potentially treat a range of disease states as illustrated by more than 15 inhibitors now in clinical trials.We disclose herein the discovery of a new class of fluoroquinolone derivatives having improved potency toward PI3K.The activity of the compound A3 as an inhibitor of PI3K was further investigated in human tumors cells. Notably, the compound A3 with potent inhibitory activity was low toxic. By compoutational docking studies, it was predicted that, like CAL-101, a known small-inhibitor of PI3K, compound A3 was tightly embedded into the ATP binding pocket with H bonds and π-cation interactions.
Keywords
Fluoroquinolone derivativesComputational docking PI3K inhibitor Antitumor activity.
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