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Int. J. Mol. Sci. 2017, 18(7), 1380; doi:10.3390/ijms18071380

3D-QSAR and Molecular Docking Studies on the TcPMCA1-Mediated Detoxification of Scopoletin and Coumarin Derivatives

Laboratory of Natural Products Pesticides, College of Plant Protection, Southwest University, Chongqing 400715, China
These authors contributed equally to this work.
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Received: 20 May 2017 / Revised: 20 June 2017 / Accepted: 20 June 2017 / Published: 27 June 2017
(This article belongs to the Special Issue Special Protein Molecules Computational Identification)
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Abstract

The carmine spider mite, Tetranychus cinnabarinus (Boisduval), is an economically important agricultural pest that is difficult to prevent and control. Scopoletin is a botanical coumarin derivative that targets Ca2+-ATPase to exert a strong acaricidal effect on carmine spider mites. In this study, the full-length cDNA sequence of a plasma membrane Ca2+-ATPase 1 gene (TcPMCA1) was cloned. The sequence contains an open reading frame of 3750 bp and encodes a putative protein of 1249 amino acids. The effects of scopoletin on TcPMCA1 expression were investigated. TcPMCA1 was significantly upregulated after it was exposed to 10%, 30%, and 50% of the lethal concentration of scopoletin. Homology modeling, molecular docking, and three-dimensional quantitative structure-activity relationships were then studied to explore the relationship between scopoletin structure and TcPMCA1-inhibiting activity of scopoletin and other 30 coumarin derivatives. Results showed that scopoletin inserts into the binding cavity and interacts with amino acid residues at the binding site of the TcPMCA1 protein through the driving forces of hydrogen bonds. Furthermore, CoMFA (comparative molecular field analysis)- and CoMSIA (comparative molecular similarity index analysis)-derived models showed that the steric and H-bond fields of these compounds exert important influences on the activities of the coumarin compounds.Notably, the C3, C6, and C7 positions in the skeletal structure of the coumarins are the most suitable active sites. This work provides insights into the mechanism underlying the interaction of scopoletin with TcPMCA1. The present results can improve the understanding on plasma membrane Ca2+-ATPase-mediated (PMCA-mediated) detoxification of scopoletin and coumarin derivatives in T. cinnabarinus, as well as provide valuable information for the design of novel PMCA-inhibiting acaricides. View Full-Text
Keywords: Tetranychus cinnabarinus; plasma membrane Ca2+-ATPase; scopoletin; coumarin derivatives; molecular docking; three-dimensional quantitative structure activity relationship (3D-QSAR); interaction mechanism Tetranychus cinnabarinus; plasma membrane Ca2+-ATPase; scopoletin; coumarin derivatives; molecular docking; three-dimensional quantitative structure activity relationship (3D-QSAR); interaction mechanism
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MDPI and ACS Style

Hou, Q.-L.; Luo, J.-X.; Zhang, B.-C.; Jiang, G.-F.; Ding, W.; Zhang, Y.-Q. 3D-QSAR and Molecular Docking Studies on the TcPMCA1-Mediated Detoxification of Scopoletin and Coumarin Derivatives. Int. J. Mol. Sci. 2017, 18, 1380.

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