In silico prediction of prostaglandin D2 synthase inhibitors from herbal constituents for the treatment of hair loss

Fong, Pedro; Tong, Henry H.Y.; Ng, Kin H.; Lao, Cheng-Kin; Chong, Chon I.; Chao, Chi M.

doi:10.1016/j.jep.2015.10.005

Cited by 35 publications

(32 citation statements)

References 61 publications

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“…In general, a model with an AUC value of 0.7 or above is considered reliable. 36,44 Here, the obtained AUC value was 0.72, showing that the accuracy of our docking methods was reliable.…”

Section: In Silico Docking Simulationssupporting

confidence: 51%

“…ROC analysis has previously been used to evaluate the accuracy of docking algorithms in various protein-ligand systems. 36,44 For PBP4, only five experimentally proved inhibitors were identified from our literature search, 45 which covered various databases including Medline, Embase, Cochrane Library, and the China National Knowledge Infrastructure database. These five inhibitors are in the same series and have very similar structures.…”

Section: Evaluation Of Docking Methodsmentioning

confidence: 99%

“…The accuracy of Surflex-Dock in scoring protein-ligand interactions has been successfully validated for large and diverse sets of target protein structures, demonstrating a high screening enrichment performance. [34][35][36] In this study, the 139 constituents in the crystal structures of 4CJN and 3HUM were docked into the PBP2a and PBP4 independently. Apart from the 139 constituents, the binding scores of the original ligands bound to each of the PBP2a and PBP4 crystal structures were also calculated ( Figure 1).…”

Section: 29mentioning

confidence: 99%

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Synergistic antibacterial effects of herbal extracts and antibiotics on methicillin-resistant Staphylococcus aureus: A computational and experimental study

Kuok

Hoi

et al. 2017

Exp Biol Med (Maywood)

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Antibiotic resistant is a well-known threat to global health and methicillin-resistant Staphylococcus aureus is one of the most significant ones. These resistant bacteria kill thousands of people every year and therefore a new effective antimicrobial treatment is necessary. This study identified the herbs and their associated bioactive ingredients that can potential the effects of current antibiotics. These herbs have long history of human usage in China and have well-defined monograph in the Chinese Pharmacopeia. These indicate their relatively high clinical safety and may have a quicker drug development process than that of a new novel antibiotic. Based on the results of this study, the authors will perform further in vitro and animal studies, aiming to accumulate significant data for the application of clinical trial. AbstractAntibiotic resistance has become a serious global concern, and the discovery of antimicrobial herbal constituents may provide valuable solutions to overcome the problem. In this study, the effects of therapies combining antibiotics and four medicinal herbs on methicillinresistant Staphylococcus aureus (MRSA) were investigated. Specifically, the synergistic effects of Magnolia officinalis, Verbena officinalis, Momordica charantia, and Daphne genkwa in combination with oxacillin or gentamicin against methicillin-resistant (ATCC43300) and methicillin-susceptible (ATCC25923) S. aureus were examined. In vitro susceptibility and synergistic testing were performed to measure the minimum inhibitory concentration and fractional inhibitory concentration (FIC) index of the antibiotics and medicinal herbs against MRSA and methicillin-susceptible S. aureus. To identify the active constituents in producing these synergistic effects, in silico molecular docking was used to investigate the binding affinities of 139 constituents of the four herbs to the two common MRSA inhibitory targets, penicillin binding proteins 2a (PBP2a) and 4 (PBP4). The physicochemical and absorption, distribution, metabolism, and excretion properties and drug safety profiles of these compounds were also analyzed. D. genkwa extract potentiated the antibacterial effects of oxacillin against MRSA, as indicated by an FIC index value of 0.375. M. officinalis and V. officinalis produced partial synergistic effects when combined with oxacillin, whereas M. charantia was found to have no beneficial effects in inhibiting MRSA. Overall, tiliroside, pinoresinol, magnatriol B, and momorcharaside B were predicted to be PBP2a or PBP4 inhibitors with good drug-like properties. This study identifies compounds that deserve further investigation with the aim of developing therapeutic agents to modulate the effect of antibiotics on MRSA.

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“…In general, a model with an AUC value of 0.7 or above is considered reliable. 36,44 Here, the obtained AUC value was 0.72, showing that the accuracy of our docking methods was reliable.…”

Section: In Silico Docking Simulationssupporting

confidence: 51%

Section: Evaluation Of Docking Methodsmentioning

confidence: 99%

Section: 29mentioning

confidence: 99%

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Synergistic antibacterial effects of herbal extracts and antibiotics on methicillin-resistant Staphylococcus aureus: A computational and experimental study

Kuok

Hoi

et al. 2017

Exp Biol Med (Maywood)

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“…Hinokiflavone is a biapigenin found in many different plant families 22 . Previous studies, using in silico screens, have suggested several different proteins as potential targets for hinokiflavone, including the prostaglandin D2 synthetase 23 and the matrix metalloproteinase-9 24 . We also tested the ability of hinokiflavone to inhibit a large panel of purified kinases in vitro and observed that it had either no, or only weak, non-specific inhibitory effects on any of the 120 different kinases tested (data not shown).…”

Section: Identification Of Protein Sumoylation Targets Affected By Himentioning

confidence: 99%

“Characterisation of the biflavonoid hinokiflavone as a pre-mRNA splicing modulator that inhibits SENP”

Pawellek

Ryder

Tammsalu

et al. 2017

Preprint

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“…Recently, traditional Chinese medicine extracts or monomers have been shown to have potent effects in promoting hair cell function, improving hair follicle miniaturization, preventing hair loss and significantly stimulating hair regrowth 7 . Morroniside is one of the most abundant iridoid glycosides extracted from Cornus officinalis (Fig.…”

Section: Introductionmentioning

confidence: 99%

Morroniside regulates hair growth and cycle transition via activation of the Wnt/β-catenin signaling pathway

Zhou

Wang

Jing

et al. 2018

Sci Rep

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Hair loss is characterized by a shortened hair anagen phase and hair follicles (HF) miniaturization. Morroniside is the most abundant iridoid glycoside extracted from Cornus officinalis and has various bioactivities in different cell functions and tissue regeneration. In this study, we investigated the effects and the underlying mechanism of morroniside on hair growth and regulation of HF cycle transition. Morroniside treatment significantly enhanced outer root sheath cell (ORSC) proliferation and migration in vitro. Additionally, morroniside upregulated Wnt10b, β-catenin and lef1. The enhanced ORSC proliferation and migration due to morroniside treatment were partly rescued by a Wnt/β-catenin signaling inhibitor, DKK1. Furthermore, in a hair-induced mouse model, morroniside injection accelerated the onset of anagen and delayed HF catagen, as shown by histological examination. Immunohistochemical analyses revealed that Wnt/β-catenin signaling pathway expression was upregulated in the HFs. These findings suggest that morroniside regulates HF growth and development partly through the Wnt/β-catenin signaling pathway and may be a potential treatment for hair loss.

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In silico prediction of prostaglandin D2 synthase inhibitors from herbal constituents for the treatment of hair loss

Cited by 35 publications

References 61 publications

Synergistic antibacterial effects of herbal extracts and antibiotics on methicillin-resistant Staphylococcus aureus: A computational and experimental study

Synergistic antibacterial effects of herbal extracts and antibiotics on methicillin-resistant Staphylococcus aureus: A computational and experimental study

“Characterisation of the biflavonoid hinokiflavone as a pre-mRNA splicing modulator that inhibits SENP”

Morroniside regulates hair growth and cycle transition via activation of the Wnt/β-catenin signaling pathway

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