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Information × Registration Number 0223U005606, 0123U103026 , R & D reports Title Identification of ivermectin binding site on tubulin of phytonematodes and investigation of its nematicide activity popup.stage_title Head Buziashvili Anastasiia Yu., Кандидат біологічних наук Registration Date 25-12-2023 Organization Institute of Food Biotechnology and Genomics of the National Academy of Sciences of Ukraine popup.description2  At this stage of the research, it was identified that the sequences of secondary structure elements that belong to the taxane site of β-tubulin of parasitic nematode Haemonchus contortus (ivermectin (IVM) binding to which was reported earlier), phytonematodes Meloidogyne enterolobii, M. hapla, and model nematode C. elegans are highly identical (>90%). The conformations of not IVM-bound β-tubulins of M. enterolobii, M. hapla, and GDP-bound β- tubulin of C. elegans were selected, molecular docking of IVM to the taxane binding site of β- tubulin of the nematodes was carried out, and the stability of obtained complexes was verified using the method of molecular dynamics simulations. For IVM complexes with β-tubulin of all studied nematodes the affinity of individual amino acid residues of β-tubulin to IVM was identified. Particularly, it was shown for all studied complexes that the highest contribution to IVM interaction with β-tubulin make residues belonging to the H1, H7 and S9-S10 regions of the taxane site of β-tubulin due to their interaction with the benzofuran group of IVM. Moreover, the binding energy (∆G bind ) of complexes was determined, and their stability was compared. It was found that under the given conditions the complex of IVM with β1-tubulin of M. hapla exhibits the highest stability with an average ∆G bind of -14.78±6.55 kcal/mol, while the lowest stability was observed for the complex of IVM with β1-tubulin of M. enterolobii (-4.16±4.27 kcal/mol). Product Description popup.authors Buziashvili Anastasiia Yu. Kustovski Yevhen O. popup.nrat_date 2023-12-25 Close