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Drug design for neuropathic pain regulation from traditional Chinese medicine.

ABSTRACT: FAAH-like anandamide transporter (FLAT) regulates anandamide transport for hydrolysis and may be an attractive drug target for pain regulation. We aimed to discover potential FLAT antagonists from traditional Chinese medicine (TCM) using virtual screening, ligand-based drug design and molecular dynamics simulation (MD). Guineensine and Retrofractamide A exhibited high Dock Scores in FLAT. Consensus from multiple linear regression (MLR; R(2) = 08973) and support vector machine (SVM; R(2) = 0.7988) showed similar bioactivities for Guineensine and the FAAH-1 inhibitor (9Z)-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one. Contour of Guineensine to CoMFA and CoMSIA features also imply bioactivity. MD revealed shake or vibration in the secondary structure of FLAT complexed with Guineensine and (9Z)-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one. Ligand movement might contribute to protein changes leading to vibration patterns. Violent vibrations leading to an overall decrease in FLAT function could be the underlying mechanism for Guineensine. Here we suggest Guineensine as a drug-like compound with potential application in relieving neuropathic pain by inhibiting FLAT.

SUBMITTER: Tou WI

PROVIDER: S-EPMC3558695 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

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Drug design for neuropathic pain regulation from traditional Chinese medicine.

Tou Weng Ieong WI Chang Su-Sen SS Lee Cheng-Chun CC Chen Calvin Yu-Chian CY Chen Calvin Yu-Chian CY

Scientific reports 20130130

FAAH-like anandamide transporter (FLAT) regulates anandamide transport for hydrolysis and may be an attractive drug target for pain regulation. We aimed to discover potential FLAT antagonists from traditional Chinese medicine (TCM) using virtual screening, ligand-based drug design and molecular dynamics simulation (MD). Guineensine and Retrofractamide A exhibited high Dock Scores in FLAT. Consensus from multiple linear regression (MLR; R(2) = 08973) and support vector machine (SVM; R(2) = 0.7988 ...[more]

PMID: 23378894

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Project description:The immune system is our body’s defense mechanism, which helps us to resist foreign pathogens and cancer cells in the body. However, if the immune system is too weak, too strong, or unbalanced, it will be susceptible to get bacterial and viral infections, unable to fight cancer, or cause allergies, autoimmune and rheumatic diseases. At present, there is no good western medicine to strengthen immunity when the body is insufficient immunity. However, strong immunity causes autoimmune diseases and need to be treated by steroids and immunosuppressive agents. These drugs have limited efficacy and often have many side effects. In the clinical practice of traditional Chinese medicine, tonify qi, supplement blood and nourish yin are often used to enhance immunity. However, there is no clinical test to demonstrate the modulation of immune response after traditional Chinese medicine treatment. In our preliminary study, the investigators identified that the basic immune response of cancer patients is weaker than healthy people by testing the level of IFN-r (promoting T cell activity, anti-tumor, anti-viral), TNF-a (promoting B cell proliferation, producing antibodies, anti-tumor, anti-viral) and IL-2 (regulate the proliferation and differentiation). Besides, some Chinese herbal extracts can significantly stimulate the immune response higher than the general average basic immunity of cancer patients. Further, we will use the stimulatory Chinese medicine extract to administer to cancer patients and examine the immune response of cancer patients after taking them. Therefore, this test can provide actual data on the basic immunity of healthy people or cancer patients and the modulation of immune response by traditional Chinese medicine treatment. This analysis platform provides patients to select the medicines that can enhance the immune response for individuals and analyze the changes of the immune response after conditioning with the candidate Chinese medicines. Therefore, this test could be applied clinically to validate the immunological regulation of Chinese herbal medicine as well as analyze the immunological modulation against different cancer by various Chinese herbal medicine.

Dataset Information

Drug design for neuropathic pain regulation from traditional Chinese medicine.

Publications

Drug design for neuropathic pain regulation from traditional Chinese medicine.

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