One of the major reasons for studying chemical kinetics is to use measurements of the macroscopic properties of a system, such as the rate of change in the concentration of reactants or products with time. 6117-80-2, Name is (Z)-But-2-ene-1,4-diol, formurla is C4H8O2. In a document, author is Murce, Erika, introducing its new discovery. Recommanded Product: (Z)-But-2-ene-1,4-diol.
Molecular Docking, Molecular Dynamics, and In Silico Prediction of the Toxic Potential of Primaquine Thiazolidinone Derivatives
Backkground: Primaquine thiazolidinone derivatives are proposed as promising antimalarial candidates to be tested as primaquine substitutes. Method: Molecular docking and dynamics simulations were applied in the analogues-NQO2 complexes to understand their interactions, and the toxic potential of these derivatives in a set of 16 target proteins was also studied. Results: The results of our study suggest that the interactions of five thiazolidinone primaquine derivatives with NQO2 are stronger than the interaction of primaquine and NQO2. The analogue 5n-protein complex seems to be the most stable compared with the primaquine-protein complex. The analogues 5n and 5o are predicted to be in the same class of toxic potential as primaquine. Conclusion: Their interactions with the cytochrome P450 enzymes are also predicted to be weaker, indicating that a better activity/toxicity balance compared with primaquine may be reached.
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Reference:
Thiazolidine – Wikipedia,
,Thiazolidine – ScienceDirect.com