Investigation into Potent Inflammation Inhibitors from Traditional Chinese Medicine

Abstract

Microsomal prostaglandin E synthase-1 (mPGES-1) is the key enzyme for prostaglandin E2 (PGE2) generation during inflammation and is a potential target for designing anti-inflammatory drugs. Potential inhibitors of m-PGES-1 were selected from traditional Chinese medicine (TCM Database@Taiwan) based on the pharmacophore map generated by the top HypoGen hypothesis and validated using structure- and ligand-based analysis. Key features for potential m-PGES-1 inhibitors include pi-interactions and H-bond donors. TCM compounds, shanciol B, shanciol A, castilliferol, and aurantiamide acetate, contoured to the quantitative structure-activity relationship pharmacophore and exhibited high docking scores and binding stability with m-PGES-1. Bioactivity models multiple linear regression (MLR) and support vector machine also supported activity predictions for the candidate compounds. Our results indicate that the investigated TCM compounds could be of use for development into mPGES-1 inhibitors.

Computational Design of Apolipoprotein E4 Inhibitors for Alzheimer’s Disease Therapy from Traditional Chinese Medicine

“…CADD is an efficient approach for the rapid identification of potential lead compounds in target therapy [20, 21] and has been widely used in drug design including virus therapy [22–26], cancer therapy [27–31], treatment of sleeplessness [32], neuropathic therapy [33–38], weight loss therapy [39, 40], diabetic treatment [41], inflammation treatment [42], erectile dysfunction treatment [43], and hair loss therapy [44]. For target proteins, drug design should depend on some illness research [25, 41, 45–49], risk-factor studies [50–53], web server [23, 54], and scientific theories [55]; mutant proteins are also important factors as drug targets [56].…”

Potential Retinoid X Receptor Agonists for Treating Alzheimer’s Disease from Traditional Chinese Medicine

“…Previously to in silico drug discovery researches, many compounds extracted from traditional Chinese medicine (TCM) have been indicated as potential lead compounds used for wide range of diseases, including metabolic syndrome [34–36], stroke [37–40], cancers [41–45], influenza [46–49], viral infection [50], diabetes [51], inflammation [52], and some other diseases [53, 54]. To improve drug discovery from TCM compounds, we aim to investigate the potent candidates as RXR agonists from the vast repertoire of TCM compounds in TCM Database@Taiwan.…”

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

“…The exhaustive and scientific information of traditional Chinese medicine that ZNIC could not provide could help researchers screen for multiple unadulterated TCM components. Since 2011, there have been successful discoveries of novel lead compounds from the TCM Database@Taiwan for cancer treatment [32–35], stroke prevention [36], EGFR inhibition [37], inflammation inhibition [38], pain relief [18], and antivirals [39–42]. With the assistance of the application system of the website [43] and the cloud computing platform [44], the TCM Database@Taiwan could be valuable for TCM application and drug design.…”