Structural characterization and virtual screening of Anopheles gambiae innexin-1: A novel target for antimalarial drug development

This dataset contains the results of virtual screening performed on three distinct compound libraries targeting the LBS-1, LBS-2, and LBS-3 binding sites of the Inx1 hemichannel. It also includes the results of 450 ns molecular dynamics simulations (compressed trajectories) of compounds R1 (ZINC ID: ZINC000001643007) and R5 (PubChem CID: 135565884) bound to the LBS-2 site. Lipid and water molecules were removed from the trajectories to reduce file size.