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Information × Registration Number 0221U101574, 0120U103540 , R & D reports Title Search for new antimalarial drugs aimed at disrupting the functioning of the tubulin apparatus of plasmodium popup.stage_title Head Karpov Pavlo A., Кандидат біологічних наук Registration Date 22-01-2021 Organization Institute of Food Biotechnology and Genomics of the National Academy of Sciences of Ukraine popup.description2  Structural-biological research and analysis of molecular dynamics of ligand-protein complexes of Plasmodium falciparum tubulin were performed; It was found that the presence of the GTP molecule in the target site of α-tubulin Plasmodium falciparum is a prerequisite for the existence of a specific binding site of dinitroanilines and phosphorothioamidates, and the removal of GTP leads to critical allosteric changes, causing the disappearance of the latter. The protocol and structural conditions for the preparation of the P. falciparum α-tubulin model for correct molecular docking and virtual screening of ligands at the target binding site of compounds of the dinitroaniline series and phosphorothioamidates were determined. Based on the results of molecular docking of the control group of canonical compounds of a number of dinitroanilines and phosphorothioamidates to the target site of α-tubulin P. falciparum, a generalized pharmacophore model of ligand-protein interaction and key functional groups of ligands responsible for binding were determined. We identified 22 compounds that, based on the results of screening using the developed protocol, are considered by us as promising inhibitors of α-tubulin P. falciparum, and selected for the final structural-biological and experimental study. Product Description popup.authors Yemets Alla I. Blume Yaroslav B. Demchuk Oleh M. Karpov Pavlo A. Ozheredov Sergey P. Rayevsky Olexey V. Spivak Svitlana I. popup.nrat_date 2021-01-22 Close