Why Polyphenols have Promiscuous Actions? An Investigation by Chemical Bioinformatics.

Despite their diverse pharmacological effects, polyphenols are poor for use as drugs, which have been traditionally ascribed to their low bioavailability. However, Baell and co-workers recently proposed that the redox potential of polyphenols also plays an important role in this, because redox reactions bring promiscuous actions on various protein targets and thus produce non-specific pharmacological effects. To investigate whether the redox reactivity behaves as a critical factor in polyphenol promiscuity, we performed a chemical bioinformatics analysis on the structure-activity relationships of twenty polyphenols.

Medical genetics-based drug repurposing for Alzheimer's disease.

Alzheimer's disease (AD) is a disease that threatens the elderly. No efficient therapeutic method is currently available to combat AD. Drug repurposing has provided a new route for AD drug discovery, and medical genetics has shown potential in target-based drug repurposing.

Synergistic inhibitory effect of berberine and d-limonene on human gastric carcinoma cell line MGC803.

This study aims at evaluating the anticancer effects of berberine hydrochloride (berberine) and d-limonene, alone and in combination, on human gastric carcinoma cell line MGC803 to determine whether berberine and d-limonene work synergistically and elucidate their mechanisms. MGC803 cells were treated with berberine and d-limonene, alone and in combination, for 24-48 h. The inhibitory effects of these drugs on growth were determined by MTT assay.

Antidiabetic components contained in vegetables and legumes.

Epidemiological analyses in a large Chinese population have revealed that consumption of vegetables and legumes is inversely associated with the risk of type 2 diabetes (T2D). However, the health benefits of these plants have not been fully explained, which stimulated our interest to identify antidiabetic components from vegetables and legumes through searching medicinal databases, especially those containing traditional Chinese medicines. The results not only provide meaningful clues to understanding the antidiabetic potentials of these plants but also display the possibility of pinpointing food component functions by searching medicinal databases.

How many drugs are catecholics.

By examination of the 8659 drugs recorded in the Comprehensive Medicinal Chemistry (CMC) database, 78 catecholics (including five pyrogallolics) were identified, of which 17 are currently prescribed by FDA. Through analyzing the substituent patterns, ClogPs and O-H bond dissociation enthalpies (BDEs) of the catecholic drugs, some molecular features that may benefit circumventing the toxicity of catecholics were revealed: i) strong electron-donating substituents are excluded; ii) ClogP 3; iii) an energy penalty exists for quinone formation. Besides, the present analyses also suggest that the clinical usage and dosage of currently prescribed catecholic drugs are of importance in designing or screening catecholic antioxidants.

Multipotent antioxidants: from screening to design.

Free-radicals play an important role in the pathogenesis of many diseases, accounting for continuing interest in the identification and development of novel antioxidants that prevent radical-induced damage. To develop more-powerful weapons that address complex diseases in which free-radicals might be significant, but not exclusive drivers, antioxidants that also have other pharmacological effects are desired. To obtain multipotent antioxidants, one can screen drug collections and/or natural-product libraries, or couple an antioxidant group with other pharmacophores.

A theoretical study on the structure-activity relationships of metabolites of folates as antioxidants and its implications for rational design of antioxidants.

To elucidate the structure-activity relationships of metabolites of folates as antioxidants, the O-H bond dissociation enthalpies (BDEs) and ionization potentials (IPs) for these compounds were calculated by density functional theory (DFT) on B3LYP/6-31+G(,3pd) level. Accordingly, the antioxidant activity difference for metabolites of folates can be elucidated by O-H BDE and IP values and can be further explained in terms of electronic effect and intramolecular hydrogen bond effect of substituents. Furthermore, the potential of the active center of metabolites of folates, 4-hydroxypyrimidine (4-HP), as lead antioxidant, was evaluated by comparing the BDEs and IPs of 4-HP with those of 5-hydroxypyrimidine (5-HP).