Ibrayev, M.K.; Nurkenov, O.A.; Rakhimberlinova, Z.B.; Takibayeva, A.T.; Palamarchuk, I.V.; Turdybekov, D.M.; Kelmyalene, A.A.; Kulakov, I.V. Synthesis, Structure and Molecular Docking of New 4,5-Dihydrothiazole Derivatives Based on 3,5-Dimethylpyrazole and Cytisine and Salsoline Alkaloids. Molecules2022, 27, 7598.
Ibrayev, M.K.; Nurkenov, O.A.; Rakhimberlinova, Z.B.; Takibayeva, A.T.; Palamarchuk, I.V.; Turdybekov, D.M.; Kelmyalene, A.A.; Kulakov, I.V. Synthesis, Structure and Molecular Docking of New 4,5-Dihydrothiazole Derivatives Based on 3,5-Dimethylpyrazole and Cytisine and Salsoline Alkaloids. Molecules 2022, 27, 7598.
Ibrayev, M.K.; Nurkenov, O.A.; Rakhimberlinova, Z.B.; Takibayeva, A.T.; Palamarchuk, I.V.; Turdybekov, D.M.; Kelmyalene, A.A.; Kulakov, I.V. Synthesis, Structure and Molecular Docking of New 4,5-Dihydrothiazole Derivatives Based on 3,5-Dimethylpyrazole and Cytisine and Salsoline Alkaloids. Molecules2022, 27, 7598.
Ibrayev, M.K.; Nurkenov, O.A.; Rakhimberlinova, Z.B.; Takibayeva, A.T.; Palamarchuk, I.V.; Turdybekov, D.M.; Kelmyalene, A.A.; Kulakov, I.V. Synthesis, Structure and Molecular Docking of New 4,5-Dihydrothiazole Derivatives Based on 3,5-Dimethylpyrazole and Cytisine and Salsoline Alkaloids. Molecules 2022, 27, 7598.
Abstract
In this paper, we present the interaction results of 1,2-dibromo-3-isothiocyanatopropane with some pyrazoles and cytisine and salsoline alkaloids. It has been shown that the reaction results in the one-step and rather mild method for the preparation of the corresponding 1,3-thiazoline bromomethyl derivatives. The yield of this reaction is affected by the presence of a base and the order in which the reagents are added. Molecular docking of the synthesized 1,3-thiazoline derivatives for putative antibacterial activity has been carried out using the penicillin-binding target protein (PBP4) of the bacteria E. coli “Homo sapiens” and S. aureus “Homo sapiens” as an example. Molecular docking shows that the compounds have insignificant binding energies at the level of selected reference drugs (Cephalotin and Chloramphenicol). The presence of natural alkaloids in the structure of thiazoline derivatives somewhat increases the affinity of these substrates for target proteins selected.
Chemistry and Materials Science, Organic Chemistry
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.