In silico target fishing and pharmacological profiling for the isoquinoline alkaloids of Macleaya cordata (Bo Luo Hui)

Abstract

BackgroundSome isoquinoline alkaloids from Macleaya cordata (Willd). R. Br. (Bo Luo Hui) exhibited antibacterial, antiparasitic, antitumor, and analgesic effects. The targets of these isoquinoline alkaloids are undefined. This study aims to investigate the compound–target interaction network and potential pharmacological actions of isoquinoline alkaloids of M. cordata by reverse pharmacophore database screening.MethodsThe targets of 26 isoquinoline alkaloids identified from M. cordata were predicted by a pharmacophore-based target fishing approach. Discovery Studio 3.5 and two pharmacophore databases (PharmaDB and HypoDB) were employed for the target profiling. A compound–target interaction network of M. cordata was constructed and analyzed by Cytoscape 3.0.ResultsThirteen of the 65 predicted targets identified by PharmaDB were confirmed as targets by HypoDB screening. The targets in the interaction network of M. cordata were involved in cancer (31 targets), microorganisms (12 targets), neurodegeneration (10 targets), inflammation and autoimmunity (8 targets), parasitosis (5 targets), injury (4 targets), and pain (3 targets). Dihydrochelerythrine (C6) was found to hit 23 fitting targets. Macrophage migration inhibitory factor (MIF) hits 15 alkaloids (C1–2, C11–16, C19–25) was the most promising target related to cancer.ConclusionThrough in silico target fishing, the anticancer, anti-inflammatory, and analgesic effects of M. cordata were the most significant among many possible activities. The possible anticancer effects were mainly contributed by the isoquinoline alkaloids as active components.

Preparation and application of magnetic molecularly imprinted polymers for the isolation of chelerythrine from Macleaya cordata

“…Chelerythrine (CHE, C 21 H 18 NO 4 ) is one of the main bezo[c]phenathridine alkaloids isolated from M. cordata , which has been well studied . It possesses a wide array of pharmacological activities such as anti‐inflammatory, anti‐diabetes, anti‐fungus, antibacterial, and pesticidal . Nowadays, CHE is widely used in the field of animal breeding as a veterinary drug and feed additive .…”

Neuraminidase Inhibitory Activity and Constituent Characterization of Fagopyrum dibotrys

“…UHPLC-Q-Exactive Orbitrap high resolution mass spectrometry (HRMS) can rapidly detect hundreds of components in complex compound mixtures from plants with short running times [9]. Similarly, molecular docking is a reliable and efficient tool for discovering or designing novel drugs used to screen biological chemical compounds [10,11,12,13]. In the present work (see Figure 1 for a flowchart of the protocol used), four F. dibotrys extracts (ethyl acetate (EA), petroleum ether (P), ethanol (E), and water (W)) were explored in a neuraminidase (NA) activity assay, with the components of the best extract being further identified by UHPLC-Q-Exactive Orbitrap HRMS.…”

Coptisine, a natural alkaloid from Coptidis Rhizoma, inhibits plasmodium falciparum dihydroorotate dehydrogenase

“…[31] Interestingly, though the antimalaria activities of the rest three compounds have not been reported yet, plants rich in these ingredients have been utilized in malaria treatment for ages. [34] Mostly, coptisine is a main constituent of Coptidis Rhizoma together with its great inhibitory activity against PfDHODH, we devoted to make a further research to characterize the interaction relationship of coptisine with PfDHODH, which may account for its underlying antimalaria mechanism. [32] Decoctions of whole Phyllanthus, a genus of plants that containing the common compound geraniin, are used to treat malaria and wound.…”