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Molecular Docking and Dynamic Study of Ethanol Extract of Citrus sinensis as Keap-1 and NMDA inhibitor in Brain Injury

ABSTRACT:

Traumatic brain injury is a significant cause of mortality in young adults and disability in all age groups. Secondary injury involving various processes such as oxidative stress, which induced neuronal apoptosis, ensued afterward. This study aimed to analyze the active compounds of Citrus sinensis and predict its antioxidative activity in traumatic brain injury. Liquid Chromatography High-Resolution Mass Spectrometry (LC-HRMS) was used to identify compounds in ethanol extract of Citrus sinensis peel. We analyzed pharmacokinetics, blood-brain barrier (BBB) permeability and toxicity of active compounds in Citrus sinensis peel using SwissADME and OSIRIS. The compounds have good blood-brain barrier permeability conducted for molecular docking study to identify molecular interaction with Keap1 (Kelch-like ECH Associated Protein 1) and NMDA (N-methyl-D-aspartate) proteins using PyRx, PyMol and Discovery Studio software. Results of the LC-HRMS examination obtained 16 active compounds contained in the ethanol extract of the orange peel. Nootkatone, alminoprofen, linoleic acid, chanoclavine, scoparone and tangeretin are predicted to pass the blood-brain barrier. Active compounds of Citrus sinensis strongly bond against Keap1 and NMDA, especially Scoparone and Nootkatone. The strong binding affinity of scoparone-Keap1 was -5.0, more than the control ligand, and nootkatone-NMDA was -7.8, similar to the control ligand. Active compounds of Citrus sinensis peel showed inhibitory potentials, good pharmacokinetics and toxicity profiles against Keap1 and NMDA. These findings suggested that ethanol extract of Citrus sinensis peels has the potential as an oxidative stress inhibitor for brain injury therapy.

INSTRUMENT(S): Liquid Chromatography MS - - reverse phase

SUBMITTER: Gumilar Fardhani Ami Putra

PROVIDER: MTBLS5785 | MetaboLights | 2023-01-02

REPOSITORIES: MetaboLights

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Project description:In this data set, we reported for the first time that huanglongbing disease (HLB) induces major changes in the expression of global genes in flavedo, vascular and juice vesicle tissues of citrus fruit. 68 Total samples were analyzed. cDNA generation, array analysis, and statistical tests were performed as a service at the Interdisciplinary Center for Biotechnology Research (ICBR) Microarray Core facility at the University of Florida (Gainesville, FL). The linear models were used for array analysis (Smyth GK et al. Bioinformatics, 2005, 2067-2075). The linear models were firstly used to assess differential expression, and then an empirical Bayes method was used to moderate the standard errors. 13 comparisons were performed for the study. The comparisons in Citrus sinensis cv. Hamlin included: SC vs. CC (genes that respond to infection in symptomatic vascular core); SJV vs. CJV (genes that respond to infection in symptomatic juice vesicle); SS vs. CS (genes that respond to infection in symptomatic seed); SP vs. CP (genes that respond to infection in symptomatic peel). The comparisons in Citrus sinensis cv. Valencia included: SP vs. HP (genes that respond to infection in symptomatic peel); ASP vs. HP (genes that respond to infection in asymptomatic peel); SP vs. ASP (genes that respond to infection in symptomatic peel compared to asymptomatic peel); SC vs. HC (genes that respond to infection in symptomatic vascular core); ASC vs. HC (genes that respond to infection in asymptomatic vascular core); SC vs. ASC (genes that respond to infection in symptomatic vascular core compared to asymptomatic vascular core); SJV vs. HJV (genes that respond to infection in symptomatic juice vesicle); ASJV vs. HJV (genes that respond to infection in asymptomatic juice vesicle); SJV vs. ASJV (genes that respond to infection in symptomatic juice vesicle compared to asymptomatic juice vesicle). ESTs with significant expression changes (P value <0.001; false discovery rate <0.01 with equal or higher than 2-fold changes in expression) were selected for further analysis.

			Action	DRS
	MTBLS5785	Other
	FILES	Other
	a_MTBLS5785_LC-MS__reverse-phase_metabolite_profiling.txt	Txt
	files-all.json	Other
	i_Investigation.txt	Txt

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Molecular Docking and Dynamic Study of Ethanol Extract of Citrus sinensis as Keap-1 and NMDA inhibitor in Brain Injury

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