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New azole derivatives showing antimicrobial effects and their mechanism of antifungal activity by molecular modeling studies
(Elsevier France-Editions Scientifiques Medicales Elsevier, 2017)
Azole antifungals are potent inhibitors of fungal lanosterol 14 alpha demethylase (CYP51) and have been used for eradication of systemic candidiasis clinically. Herein we report the design synthesis and biological evaluation ...
Assessing protein-ligand binding modes with computational tools: the case of PDE4B
(Springer, 2017)
In a first step in the discovery of novel potent inhibitor structures for the PDE4B family with limited side effects we present a protocol to rank newly designed molecules through the estimation of their IC values. Our ...
Exploration of the binding pocket of histone deacetylases: the design of potent and isoform-selective inhibitors
(Tübitak, 2017)
Histone deacetylases (HDACs) are enzymes that act on histone proteins to remove the acetyl group and thereby regulate the
chromatin state. HDACs act not only on histone protein but also nonhistone proteins that are key ...