Identification of a Potential Target of Capsaicin by Computational Target Fishing

Evidence-based Complementary and Alternative Medicine : ECAM
Xuan-Yi YeShao-Jun Chen

Abstract

Capsaicin, the component responsible for the pungency of chili peppers, shows beneficial effects in many diseases, although the underlying mechanisms remain unclear. In the present study, the potential targets of capsaicin were predicted using PharmMapper and confirmed via chemical-protein interactome (CPI) and molecular docking. Carbonic anhydrase 2 was identified as the main disease-related target, with the pharmacophore model matching well with the molecular features of capsaicin. The relation was confirmed by CPI and molecular docking and supported by previous research showing that capsaicin is a potent inhibitor of carbonic anhydrase isoenzymes. The present study provides a basis for understanding the mechanisms of action of capsaicin or those of other natural compounds.

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Citations

Jun 21, 2016·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Bárbara Frias, Adalberto Merighi
Apr 20, 2017·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Shao-Jun Chen, Ming-Chao Cui
Dec 14, 2017·Expert Opinion on Drug Discovery·Balaguru Ravikumar, Tero Aittokallio
Jan 4, 2017·Protein & Cell·Fan Yang, Jie Zheng
Jun 6, 2018·Frontiers in Chemistry·Hongbin HuangZunnan Huang

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Software Mentioned

DOCK
PyRx
PharmMapper
PyMol
OpenBabel
CPI
DRAR
Autodock Vina
Autodock
Ligplot

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