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Information × Registration Number 0222U002208, 0121U113766 , 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 Pavel A., Доктор біологічних наук Registration Date 10-02-2022 Organization Institute of Food Biotechnology and Genomics of the National Academy of Sciences of Ukraine popup.description2  During the project, the complete identity of the binding sites of dinitroaniline and phosphorothioamidate compounds in all existing isotypes of α-tubulin molecules with P. falciparum, P. vivax, P. ovale and P. malariae was confirmed. This indicates the identity of the mechanisms of ligand-protein interaction and the similarity of the destabilizing effect of dinitroaniline and phosphorothioamidate compounds on the microtubules of malaria pathogens officially registered in the Republic of India. The optimal protocol of molecular docking and virtual screening is determined. The generalized pharmacophore model of ligand-protein interaction and the key functional groups of ligands responsible for the specific interaction with the specified target are determined. 22 compounds of the dinitroaniline and phosphorothioamide series have been identified, which are considered to be promising inhibitors of P. falciparum α-tubulin. Taking into account certain conformational constraints of the target site and the pharmacophore hypothesis of dinitroaniline-dependent inhibition of α-tubulin P. falciparum, 95 substances of different chemical nature were selected, which form the basis for the design of new classes of inhibitors with similar mechanism of action. Product Description popup.authors Yemets Alla I. Blume Yaroslav B. Demchuk Oleh M. Karpov Pavlo A. Ozheredov Sergey P. Raievskyi Oleksii V. Spivak Svitlana I. popup.nrat_date 2022-03-09 Close