Mucuna pruriens seed extract reduces oxidative stress in nigrostriatal tissue and improves neurobehavioral activity in paraquat-induced Parkinsonian mouse model

Evidence-Based Complementary and Alternative Medicine

Huang

et al. 2014

The acquired immunodeficiency syndrome (AIDS), caused by the human immunodeficiency virus (HIV), has become a serious world-wide problem because of this disease's rapid propagation and incurability. Recent research has pointed out that the C-C chemokine receptor type 5 (CCR5) is an important target for HIV infection. The traditional Chinese medicine (TCM) database (http://tcm.cmu.edu.tw/) has been screened for molecular compounds that, by simulating molecular docking and molecular dynamics, may protect CCR5 against HIV. Saussureamine C, 5-hydroxy-L-tryptophan, and abrine are selected based on the docking score being higher than Maraviroc and other TCM compounds. The molecular dynamics are helpful in the analysis and detection of protein-ligand interactions. According to the docking poses, hydrophobic interactions, and hydrogen bond variations, this research surmises TRP86, TYR108, GLN194, TYR251, and GLU283 are the main regions of important amino acids in CCR5. In addition to the detection of TCM compound efficacy, we suggest saussureamine C is better than the others for maintaining protein composition during protein-ligand interaction, based on the structural variation.

Section: Resultsmentioning

confidence: 99%

Lead Screening for HIV of C-C Chemokine Receptor Type 5 Receptor Inhibited by Traditional Chinese Medicine

Evidence-Based Complementary and Alternative Medicine

Huang

et al. 2014

“…The top compound, S-allylmercaptocysteine, is defined as an hepatoprotective and anticancer compound [44–54] and the herb Allium sativum has antimicrobial properties [55–57], ameliorates tamoxifen-induced liver injury [58], and prevents cancer [45, 59–62]. The second ranked herb, Mucuna pruriens , has been identified as being able to reduce oxidation and prevent Parkinson's disease [63, 64]. As mentioned above, the top-ranked compound could prevent or treat cancer.…”

Section: Resultsmentioning

confidence: 99%

Investigation of Estrogen Receptor (ESR1) for Breast Cancer from Traditional Chinese Medicine

BioMed Research International

Chan

et al. 2014

Recently, an important topic of breast cancer had been published in 2013. In this report, estrogen receptor (ESR1) had defined the relation of hormone-cause breast cancer. The screening of traditional Chinese medicine (TCM) database has found the molecular compounds by simulating molecular docking and molecular dynamics to regulate ESR1. S-Allylmercaptocysteine and 5-hydroxy-L-tryptophan are selected according to the highest docking score than that of other TCM compounds and Raloxifene (control). The simulation from molecular dynamics is helpful in analyzing and detecting the protein-ligand interactions. After a comparing the control and the Apo form, then based on the docking poses, hydrophobic interactions, hydrogen bond and structure variations, this research postulates that S-allylmercaptocysteine may be more appropriate than other compounds for protein-ligand interaction.

“…The top ranking compound, Saussureamine C is know for anti-ulcer treatment [56] and the herb Saussurea lappa Clarke can inhibit breast cancer migration [57], treat cardiovascular disease [58, 59], be used against hepatotoxic activity [60], and inhibit cytotoxic T lymphocytes [61]. The second ranked herb, Mucuna pruriens , can prevent Parkinson's disease based on antioxidation [62, 63]. The third ranked compound, diiodotyrosine from the herb Ox Thyroid of Bos taurus domesticus Gmelin , has been related to the thyroid [64–66] and pH-sensitive pore-forming [67].…”

Section: Resultsmentioning

confidence: 99%

Lead Screening for CXCR4 of the Human HIV Infection Receptor Inhibited by Traditional Chinese Medicine

BioMed Research International

2014

The acquired immunodeficiency syndrome (AIDS) is a serious worldwide disease caused by the human immunodeficiency virus (HIV) infection. Recent research has pointed out that the G protein-coupled chemokine receptor CXCR4 and the coreceptor C-C chemokine receptor type 5 (CCR5) are important targets for HIV infection. The traditional Chinese medicine (TCM) database has been screened for candidate compounds by simulating molecular docking and molecular dynamics against HIV. Saussureamine C, 5-hydroxy-L-tryptophan, and diiodotyrosine are selected based on the highest docking score. The molecular dynamics is helpful in the analysis and detection of protein-ligand interactions. According to the analysis of docking poses, hydrophobic interactions, hydrogen bond variations, and the comparison of the effect on CXCR4 and CCR5, these results indicate Saussureamine C may have better effect on these two receptors. But for some considerations, diiodotyrosine could make the largest variation and may have some efficacy contrary to expectations.