id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-003297-fewy8y4a	Wang, Ming-Yang	A Comprehensive In Silico Method to Study the QSTR of the Aconitine Alkaloids for Designing Novel Drugs	2018-09-18		.txt	text/plain	9154	486	48	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. 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 contour maps around aconitine alkaloids generated by comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA) were combined with the interactions between ligand substituents and amino acids obtained from docking results to gain insight on the relationship between the structure of aconitine alkaloids and their toxicity. Finally, we combined the ligand-based 3D-QSTR analysis with the structure-based molecular docking study to identify the necessary moiety related to the cardiotoxicity mechanism of the aconitine alkaloids (in Figure 10 ).	./cache/cord-003297-fewy8y4a.txt	./txt/cord-003297-fewy8y4a.txt