Abstract
Candida albicans is an opportunistic human pathogen. Emergence of drug-resistant strains makes it necessary to develop new anti-Candida drugs. Vps4 is an AAA ATPase critical for the function of the ESCRT system. Studies have shown that the deletion of Vps4 is sufficient to abolish the pathogenicity of Candida albicans. In this work, we performed a virtual screening study on the homology model of the Candida albicans Vps4. Our results provide a list of compounds that can be later validated experimentally. The simulation found that the aromatic rings of small molecules can penetrate into a tunnel at the purine binding pocket that is not fully occupied by ATP. This tunnel also shows marked structural variations between the human and Candida albicans proteins. Therefore, by exploring this tunnel, we may develop potent competitive inhibitors that can distinguish the human and Candida albicans Vps4.
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