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Structure-based virtual screening for new lead compounds targeted Plasmodium α-tubulin
Faktori eksperimentalʹnoï evolûcìï organìzmìv
Aim. Search for new dinitroaniline and phosphorothioamide compounds, capable of selective binding with Plasmodium α-tubulin, affecting its mitotic apparatus. Methods. Structural biology methods of computational prediction of protein-ligand interaction: molecular docking, molecular dynamics and pharmacophore analysis. Selection of compounds based on pharmacophore characteristics and virtual screening results. Results. The protocol and required structural conditions for target (α-tubulin of P.doi:10.7124/feeo.v28.1389 fatcat:ioyo5rn2trba7lpyvab6ba5vkm