Predictive QSAR model confirms flavonoids in Chinese medicine can activate voltage-gated calcium (CaV) channel in osteogenesis

Chan, Ki; Leung, Ho-fung; Tsoi, James Kit‐Hon

doi:10.1186/s13020-020-00313-1

Cited by 7 publications

(5 citation statements)

References 36 publications

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“…As one kind of flavonoids in Traditional Chinese medicine, the influence of scutellarein on intracellular calcium has been already studied. For example, it was shown that scutellarein has a mild effect on the intracellular calcium of platelets in a dose‐dependent manner (Tian et al, 2016), and Chan et al demonstrated that scutellarein has high activating effects on CaV channel for osteogenesis (Chan et al, 2020). Here, in our study, it was proved that scutellarein treatment could significantly enhance the [Ca 2+ ] i of non‐capacitated sperm (Figure 4).…”

Section: Discussionmentioning

confidence: 99%

Scutellarein stimulates human sperm function by increasing the levels of intracellular calcium and tyrosine phosphorylation

Sun

Yuan

et al. 2022

Andrologia

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As a kind of flavonoid, scutellarein is widely used to protect against various human diseases. Although the protective effects of scutellarein have been well studied, its influence on human reproduction remains unknown. In this research, we evaluated the effect of scutellarein on human sperm functions in vitro. Three different concentrations of scutellarein (1, 10, 100 μM) were applied to ejaculated human sperm. Fertilisation‐essential functions, as well as the intracellular calcium concentration ([Ca2+]i) and protein‐tyrosine phosphorylation, two factors which are vital for sperm function regulation, were evaluated. The results demonstrated that all concentrations of scutellarein utilised in this study could significantly increase sperm spontaneous capacitation and acrosome reaction through the enhancement of [Ca2+]i. Besides, the level of tyrosine phosphorylation of sperm could also be increased by scutellarein. Meanwhile, the sperm motility could be improved by 10 and 100 μM scutellarein, which also make a significant enhancement in sperm penetration ability and hyperactivation. This is one of the limited studies showing the regulation of scutellarein on human spermatozoa functions and is helpful to enrich its application.

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Section: Discussionmentioning

confidence: 99%

Scutellarein stimulates human sperm function by increasing the levels of intracellular calcium and tyrosine phosphorylation

Sun

Yuan

et al. 2022

Andrologia

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“…QSAR modeling was performed to calculate the mathematical correlations between the chemical properties of QR2 inhibitor compounds, from different bioassays, and their biochemical response on QR2 activity. The biochemical response of the drugs was defined as a function of the chemical properties of the bioassayed compounds [29].…”

Section: Methodsmentioning

confidence: 99%

Treatment of coronavirus disease: Implementation of machine learning algorithms for drug screening

MDC¹,

Parada²,

FM³

et al. 2021

J Clin Images Med Case Rep

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Background and objectives: The pandemic of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) led to the emergence of the immediate and urgent need to develop of therapeutic measure capable of reducing its impact on the health of the population and in health and economic resources. Based on the data provided by these bioassays, in this work propose the implementation of machine learning algorithms based on a Quantitative Structure-Activity Relationship (QSAR) model for drug screening of compounds with the potential to inhibit Quinone Reductase 2 (QR2) and to replace the anti-inflammatory function of chloroquine and hydroxychloroquine in the treatment of COVID-19 avoiding its adverse effects. Methods: QSAR modeling was performed to calculate the mathematical correlations between the chemical properties of QR2 inhibitor compounds, from different bioassays, and their biochemical response on QR2 activity. The values of 22 properties were obtained by means of automatic extraction techniques from PubChem’s PUG REST service. The following classification algorithms were applied: Logistic Regression, Random Forest and Multi-Layer Perceptron. To perform the computational screening, 279 drugs were selected and divided into 7 groups: Group I or PubChem-Covid-19, settled for compounds labeled by PubChem as COVID-19 (n=104); Group II, drugs with structure similar to dihydroxyphenylalanine (dopa) (n=110); Group III, ubiquins (n=16); Group IV, used in clinical trials (n=18); Group V, amantadine, pramipexole, dabigatran, rotigotine and naphthoquinone (n=5); Group VI, vitamins B (n=10); and Group VII, vitamins K (n=16). A classification threshold for Active of 0.95 was established. Results: 54 compounds were identified as Actives. Camostat, relacatib, 5-Aminopyrimidine, clovamide, coenzyme Q4, decylubiquinone, sarilumab, fingolimod, rivaroxabán, prosultiamine and alinamin, for its potential use in COVID-19, were the most significant. Conclusions: It was presented a series of compounds identified by the QSAR model as QR2 inhibitors and we analyze the main drugs in that series according to their availability and current use.

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“…Recent studies on flavonoids have shown their notable effect on bone cells, such as increasing osteoblast activity, suppressing osteoclast activity, and protecting against bone loss, in addition to decreasing calcium and phosphate urinary excretion [ 18 ]. Some in vivo studies proved that flavonoids, such as Daidzein, Quercetin, Kaempferol, and Genistein, could affect osteogenesis and bone formation, while some studies report inhibiting effect on osteoclastogenesis and bone resorption [ 19 , 20 ]. Some of the flavonoids, such as isoflavones, accelerate bone formation by inducing osteoblasts differentiation and cell proliferation along with the inhibition of adipogenesis through the nitric oxide and estrogen receptor pathways [ 21 , 22 ].…”

Section: Introductionmentioning

confidence: 99%

Bioactivity, Molecular Mechanism, and Targeted Delivery of Flavonoids for Bone Loss

et al. 2023

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Skeletal disabilities are a prominent burden on the present population with an increasing life span. Advances in osteopathy have provided various medical support for bone-related diseases, including pharmacological and prosthesis interventions. However, therapeutics and post-surgery complications are often reported due to side effects associated with modern-day therapies. Thus, therapies utilizing natural means with fewer toxic or other side effects are the key to acceptable interventions. Flavonoids constitute a class of bioactive compounds found in dietary supplements, and their pharmacological attributes have been well appreciated. Recently, flavonoids’ role is gaining renowned interest for its effect on bone remodeling. A wide range of flavonoids has been found to play a pivotal role in the major bone signaling pathways, such as wingless-related integration site (Wnt)/β-catenin, bone morphogenetic protein (BMP)/transforming growth factor (TGF)-β, mitogen-activated protein kinase (MAPK), etc. However, the reduced bioavailability and the absorption of flavonoids are the major limitations inhibiting their use against bone-related complications. Recent utilization of nanotechnological approaches and other delivery methods (biomaterial scaffolds, micelles) to target and control release can enhance the absorption and bioavailability of flavonoids. Thus, we have tried to recapitulate the understanding of the role of flavonoids in regulating signaling mechanisms affecting bone remodeling and various delivery methods utilized to enhance their therapeutical potential in treating bone loss.

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Predictive QSAR model confirms flavonoids in Chinese medicine can activate voltage-gated calcium (CaV) channel in osteogenesis

Cited by 7 publications

References 36 publications

Scutellarein stimulates human sperm function by increasing the levels of intracellular calcium and tyrosine phosphorylation

Scutellarein stimulates human sperm function by increasing the levels of intracellular calcium and tyrosine phosphorylation

Treatment of coronavirus disease: Implementation of machine learning algorithms for drug screening

Bioactivity, Molecular Mechanism, and Targeted Delivery of Flavonoids for Bone Loss

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