Discovery of a natural product-like iNOS inhibitor by molecular docking with potential neuroprotective effects in vivo

Hai-Jing Zhong, Li-Juan Liu, Cheong-Meng Chong, Lihua Lu, Modi Wang, Daniel Shiu-Hin Chan, Philip Wai Hong Chan, Simon Ming-Yuen Lee, Dik-Lung Edmond Ma, Chung-Hang Duncan Leung

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29 Citations (Scopus)


In this study, we applied structure-based virtual screening techniques to identify natural product or natural product-like inhibitors of iNOS. The iNOS inhibitory activity of the hit compounds was characterized using cellular assays and an in vivo zebrafish larvae model. The natural product-like compound 1 inhibited NO production in LPS-stimulated Raw264.7 macrophages, without exerting cytotoxic effects on the cells. Significantly, compound 1 was able to reverse MPTP-induced locomotion deficiency and neurotoxicity in an in vivo zebrafish larval model. Hence, compound 1 could be considered as a scaffold for the further development of iNOS inhibitors for potential anti-inflammatory or anti-neurodegenerative applications.
Original languageEnglish
Article numbere92905
Pages (from-to)1-10
Number of pages10
JournalPLoS ONE
Issue number4
Publication statusPublished - 2014
Externally publishedYes


  • Nitric Oxide Synthase Type
  • nNOS inhibitors
  • Nitric Oxide Synthase

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