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Synthesis, In Vitro Antimalarial Evaluation, ADMET Properties, and Molecular Docking Studies of Novel Thiazolo[3,2-a]pyrimidine Derivatives.
- Source :
-
Russian Journal of General Chemistry . Feb2024, Vol. 94 Issue 2, p429-440. 12p. - Publication Year :
- 2024
-
Abstract
- A series of novel (Z)-Nā²-(1-(aryl)ethylidene)-6-cyano-5-imino-3-methyl-7-(methylthio)-5Hthiazolo[3,2-a]pyrimidine-2-carbohydrazide derivatives was synthesized. All the synthesized compounds were investigated for antimalarial efficacy against Plasmodium falciparum parasite. It was found that, of all tested compound with 4-Cl and 2,4-Cl substituents in aromatic ring exhibited an excellent activity. Molecular docking analysis of the significantly active compounds was performed using PfDHFR enzyme. Compound with 4-Cl substituent demonstrates a binding energy of ā9.0 kcal/mol, while that with 2,4-Cl substituent exhibits a binding energy of ā9.3 kcal/mol. An analysis of their physicochemical and pharmacokinetics properties related to ADMET was also carried out for all the synthesized molecules. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 10703632
- Volume :
- 94
- Issue :
- 2
- Database :
- Academic Search Index
- Journal :
- Russian Journal of General Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 176909586
- Full Text :
- https://doi.org/10.1134/S107036322402018X