A 3D QSAR model of 17β-HSD1 inhibitors based on a thieno[2,3-d]pyrimidin-4(3H)-one core applying molecular

The 17ß-hydroxysteroid dehydrogenase type 1 (17ß-HSD1) enzyme plays a crucial role in female hormonal regulation by catalysing the NADPH-dependent reduction of the less potent estrone E1 into the biologically active estradiol E2. Because 17ß-HSD1 is a key enzyme in E2 biosynthesis, it has emerged as an attractive drug target for inhibitor development. Herein we report … Continued

A Series of 18F-labelled Pyridinylphenyl Amides as Subtype-selective Radioligands for the Dopamine D3 Receptor

Synthesis, biological activity, and structure-selectivity relationship (SSR) studies of a novel series of potential dopamine D3 receptor radioligands as imaging agents for positron emission tomography (PET) are reported. Considering a structurally diverse library of D3 ligands, SSR studies were performed for a new series of fluorinated pyridinylphenyl amides using CoMFA and CoMSIA methods. The in … Continued

Development of Novel Thiazolopyrimidines as CDC25B Phosphatase Inhibitors

The development of CDC25 phosphatase inhibitors is an interesting approach toward new antitumor agents, as CDC25 play keyroles in cell-cycle regulation and are overexpressed in numerous cancers. We previously reported a novel compound belonging to the thiazolopyrimidine family that inhibits CDC25 activity with an IC50 value of 13 µM and displays cytotoxic properties against HeLa … Continued

Virtual Screening and Experimental Verification to Identify Potential Inhibitors of the ErmC Methyltransferase Responsible for Bacterial Resistance Against Macrolide Antibiotics

Methyltransferases from the Erm family catalyze S-adenosyl-L-methionine-dependent modification of a specific adenine residue in bacterial 23S rRNA, thereby conferring resistance to clinically important macrolide, lincosamide, and streptogramin B antibiotics. Thus far, no inhibitors of these enzymes have been identified or designed that would effectively abolish theresistance in vivo. We used the crystal structure of ErmC’ … Continued

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