Yunlong Song

TL;DR: The structurally and functionally important residues such as the heme binding residues, the residues interacting with redox-partner protein and/or involved in electron transfer, the residue lining substrate access channel, and the substrate binding residues were identified from the model and are candidates for further site-directed mutagenesis and site-specific antipeptide antibody binding experiments.

TL;DR: In vitro antIFungal assay revealed that the antifungal activities of these novel azoles were greatly improved, which confirmed the reliability of the model from molecular modeling.

TL;DR: The studies presented here afford the opportunity to develop novel antifungal agents that specifically interact with the residues in the active site and avoid the serious toxicity arising from coordination binding with the heme of mammalian P450s.

TL;DR: The crystal structure of 14α-sterol demethylase from Mycobacterium tuberculosis provides a good template for modeling the three dimensional structure of lanosterol 14 α-demethylase, thus allowing the rational design of specific inhibitors to the target enzyme and the discovery of novel antifungal agents with broad spectrum.

TL;DR: 3D contour maps of CoMFA and CoMSIA provided smooth and interpretable explanation of the structure-activity relationship for the compounds and permitted interesting conclusions about the effects of different substituent groups at different position of the benzothiazole ring which will guide the design of novel CaNmt inhibitors with higher activity.