Fig. 1: Design and synthesis of GW and its bio-isosteres. | Nature Communications

Fig. 1: Design and synthesis of GW and its bio-isosteres.

From: Structure-guided optimization of small molecules targeting Yck2 as a strategy to combat Candida albicans

Fig. 1

a Interaction map of GW-Yck2 (PDB: 6U6A) generated with Schrödinger software12. b Identification of metabolism hotspots using SMARTCyp. Yellow highlights indicate regions with the highest predicted susceptibility to oxidation by CYP450 enzymes, with a circle size proportionate to the liability score. c Proposed modifications to (i) improve Yck2 selectivity over human isoforms, (ii) improve Yck2 inhibition, and (iii) improve P450 stability. d Synthesis of GW bio-isostere analogs. e Synthesis of GW analogs. Source data are provided as Supplementary Methods: Chemical Synthesis and Spectral Details.

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