<i>In silico</i> analysis of inhibitor intrusion into the AQP7 channel for efficient drug design

Abstract Aquaporin-7, a channel protein, plays a role in regulating breast cancer cell invasion. Intensive screening identified Z433927330 as an inhibitor of water permeation through aquaporin-7, but its therapeutic efficacy is limited, requiring the improvement of this inhibitor. In this study, we computationally modeled the intrusion and dissociation of Z433927330 within the channel. Our findings show that the inhibitor cannot pass through Aquaporin-7, suggesting that inhibitor transport into the cytosol is a rate-limiting step in its activity.