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Open AccessArticle

A Comprehensive In Silico Method to Study the QSTR of the Aconitine Alkaloids for Designing Novel Drugs

School of Pharmacy, China Medical University, Shenyang 110122, Liaoning, China
Author to whom correspondence should be addressed.
Molecules 2018, 23(9), 2385;
Received: 24 August 2018 / Revised: 11 September 2018 / Accepted: 12 September 2018 / Published: 18 September 2018
(This article belongs to the Special Issue Computational Approaches for Drug Discovery)
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. View Full-Text
Keywords: aconitine; quantitative structure–toxicity relationship (QSTR); docking; network; alkaloids aconitine; quantitative structure–toxicity relationship (QSTR); docking; network; alkaloids
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Wang, M.-Y.; Liang, J.-W.; Olounfeh, K.M.; Sun, Q.; Zhao, N.; Meng, F.-H. A Comprehensive In Silico Method to Study the QSTR of the Aconitine Alkaloids for Designing Novel Drugs. Molecules 2018, 23, 2385.

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