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- W2891679077 startingPage "2385" @default.
- W2891679077 abstract "A combined in silico method was developed to predict potential protein targets that are involved in cardiotoxicity induced by aconitine alkaloids and to study the quantitative structure–toxicity relationship (QSTR) of these compounds. For the prediction research, a Protein-Protein Interaction (PPI) network was built from the extraction of useful information about protein interactions connected with aconitine cardiotoxicity, based on nearly a decade of literature and the STRING database. The software Cytoscape and the PharmMapper server were utilized to screen for essential proteins in the constructed network. The Calcium-Calmodulin-Dependent Protein Kinase II alpha (CAMK2A) and gamma (CAMK2G) were identified as potential targets. To obtain a deeper insight on the relationship between the toxicity and the structure of aconitine alkaloids, the present study utilized QSAR models built in Sybyl software that possess internal robustness and external high predictions. The molecular dynamics simulation carried out here have demonstrated that aconitine alkaloids possess binding stability for the receptor CAMK2G. In conclusion, this comprehensive method will serve as a tool for following a structural modification of the aconitine alkaloids and lead to a better insight into the cardiotoxicity induced by the compounds that have similar structures to its derivatives." @default.
- W2891679077 created "2018-09-27" @default.
- W2891679077 creator A5019503356 @default.
- W2891679077 creator A5028509888 @default.
- W2891679077 creator A5054340650 @default.
- W2891679077 creator A5070359167 @default.
- W2891679077 creator A5090029554 @default.
- W2891679077 creator A5090898767 @default.
- W2891679077 date "2018-09-18" @default.
- W2891679077 modified "2023-10-05" @default.
- W2891679077 title "A Comprehensive In Silico Method to Study the QSTR of the Aconitine Alkaloids for Designing Novel Drugs" @default.
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