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• W2034335417 startingPage "2543" @default.
• W2034335417 abstract "Death-inducing signaling complex (DISC) formation is a critical step in Fas-mediated signaling for apoptosis. Previous experiments have demonstrated that the calmodulin (CaM) antagonist, trifluoperazine (TFP) regulates CaM-Fas binding and affects Fas-mediated DISC formation. In this study, we investigated the anti-cooperative characteristics of TFP binding to CaM and the effect of TFP on the CaM-Fas interaction from both structural and thermodynamic perspectives using combined molecular dynamics simulations and binding free energy analyses. We studied the interactions of different numbers of TFP molecules with CaM and explored the effects of the resulting conformational changes in CaM on CaM-Fas binding. Results from these analyses showed that the number of TFP molecules bound to CaM directly influenced α-helix formation and hydrogen bond occupancy within the α-helices of CaM, contributing to the conformational and motion changes in CaM. These changes affected CaM binding to Fas, resulting in secondary structural changes in Fas and conformational and motion changes of Fas in CaM-Fas complexes, potentially perturbing the recruitment of Fas-associated death domain for DISC formation. The computational results from this study reveal the structural and molecular mechanisms that underlie the role of the CaM antagonist, TFP, in regulation of CaM-Fas binding and Fas-mediated DISC formation in a concentration-dependent manner." @default.
• W2034335417 created "2016-06-24" @default.
• W2034335417 creator A5002001351 @default.
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• W2034335417 creator A5020655470 @default.
• W2034335417 creator A5036680742 @default.
• W2034335417 creator A5038178209 @default.
• W2034335417 date "2011-06-07" @default.
• W2034335417 modified "2023-09-25" @default.
• W2034335417 title "Trifluoperazine regulation of calmodulin binding to Fas: A computational study" @default.
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• W2034335417 doi "https://doi.org/10.1002/prot.23081" @default.
• W2034335417 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3132223" @default.
• W2034335417 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21656570" @default.
• W2034335417 hasPublicationYear "2011" @default.
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