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

TitlePredictive QSAR model confirms flavonoids in Chinese medicine can activate voltage-gated calcium (CaV) channel in osteogenesis
Authors
KeywordsQSAR
Flavonoids
Voltage-gated calcium channels
Computer modelling
Issue Date2020
PublisherBioMed Central Ltd. The Journal's web site is located at http://www.cmjournal.org/home
Citation
Chinese Medicine, 2020, v. 15, p. article no. 31 How to Cite?
AbstractBackground: Flavonoids in Chinese Medicine have been proven in animal studies that could aid in osteogenesis and bone formation. However, there is no consented mechanism for how these phytochemicals action on the bone-forming osteoblasts, and henceforth the prediction model of chemical screening for this specific biochemical function has not been established. The purpose of this study was to develop a novel selection and effective approach of flavonoids on the prediction of bone-forming ability via osteoblastic voltage-gated calcium (CaV) activation and inhibition using molecular modelling technique. Method: Quantitative structure–activity relationship (QSAR) in supervised maching-learning approach is applied in this study to predict the behavioral manifestations of flavonoids in the CaV channels, and developing statistical correlation between the biochemical features and the behavioral manifestations of 24 compounds (Training set: Kaempferol, Taxifolin, Daidzein, Morin, Scutellarein, Quercetin, Apigenin, Myricetin, Tamarixetin, Rutin, Genistein, 5,7,2′-Trihydroxyflavone, Baicalein, Luteolin, Galangin, Chrysin, Isorhamnetin, Naringin, 3-Methyl galangin, Resokaempferol; test set: 5-Hydroxyflavone, 3,6,4′-Trihydroxyflavone, 3,4′-Dihydroxyflavone and Naringenin). Based on statistical algorithm, QSAR provides a reasonable basis for establishing a predictive correlation model by a variety of molecular descriptors that are able to identify as well as analyse the biochemical features of flavonoids that engaged in activating or inhibiting the CaV channels for osteoblasts. Results: The model has shown these flavonoids have high activating effects on CaV channel for osteogenesis. In addition, scutellarein was ranked the highest among the screened flavonoids, and other lower ranked compounds, such as daidzein, quercetin, genistein and naringin, have shown the same descending order as previous animal studies. Conclusion: This predictive modelling study has confirmed and validated the biochemical activity of the flavonoids in the osteoblastic CaV activation.
Persistent Identifierhttp://hdl.handle.net/10722/284008
ISSN
2019 Impact Factor: 2.96
2015 SCImago Journal Rankings: 0.655
PubMed Central ID

 

DC FieldValueLanguage
dc.contributor.authorChan, K-
dc.contributor.authorLeung, HCM-
dc.contributor.authorTsoi, JKH-
dc.date.accessioned2020-07-20T05:55:17Z-
dc.date.available2020-07-20T05:55:17Z-
dc.date.issued2020-
dc.identifier.citationChinese Medicine, 2020, v. 15, p. article no. 31-
dc.identifier.issn1749-8546-
dc.identifier.urihttp://hdl.handle.net/10722/284008-
dc.description.abstractBackground: Flavonoids in Chinese Medicine have been proven in animal studies that could aid in osteogenesis and bone formation. However, there is no consented mechanism for how these phytochemicals action on the bone-forming osteoblasts, and henceforth the prediction model of chemical screening for this specific biochemical function has not been established. The purpose of this study was to develop a novel selection and effective approach of flavonoids on the prediction of bone-forming ability via osteoblastic voltage-gated calcium (CaV) activation and inhibition using molecular modelling technique. Method: Quantitative structure–activity relationship (QSAR) in supervised maching-learning approach is applied in this study to predict the behavioral manifestations of flavonoids in the CaV channels, and developing statistical correlation between the biochemical features and the behavioral manifestations of 24 compounds (Training set: Kaempferol, Taxifolin, Daidzein, Morin, Scutellarein, Quercetin, Apigenin, Myricetin, Tamarixetin, Rutin, Genistein, 5,7,2′-Trihydroxyflavone, Baicalein, Luteolin, Galangin, Chrysin, Isorhamnetin, Naringin, 3-Methyl galangin, Resokaempferol; test set: 5-Hydroxyflavone, 3,6,4′-Trihydroxyflavone, 3,4′-Dihydroxyflavone and Naringenin). Based on statistical algorithm, QSAR provides a reasonable basis for establishing a predictive correlation model by a variety of molecular descriptors that are able to identify as well as analyse the biochemical features of flavonoids that engaged in activating or inhibiting the CaV channels for osteoblasts. Results: The model has shown these flavonoids have high activating effects on CaV channel for osteogenesis. In addition, scutellarein was ranked the highest among the screened flavonoids, and other lower ranked compounds, such as daidzein, quercetin, genistein and naringin, have shown the same descending order as previous animal studies. Conclusion: This predictive modelling study has confirmed and validated the biochemical activity of the flavonoids in the osteoblastic CaV activation.-
dc.languageeng-
dc.publisherBioMed Central Ltd. The Journal's web site is located at http://www.cmjournal.org/home-
dc.relation.ispartofChinese Medicine-
dc.rightsChinese Medicine. Copyright © BioMed Central Ltd.-
dc.rightsThis work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.-
dc.subjectQSAR-
dc.subjectFlavonoids-
dc.subjectVoltage-gated calcium channels-
dc.subjectComputer modelling-
dc.titlePredictive QSAR model confirms flavonoids in Chinese medicine can activate voltage-gated calcium (CaV) channel in osteogenesis-
dc.typeArticle-
dc.identifier.emailLeung, HCM: cmleung3@hku.hk-
dc.identifier.emailTsoi, JKH: jkhtsoi@hku.hk-
dc.identifier.authorityLeung, HCM=rp00144-
dc.identifier.authorityTsoi, JKH=rp01609-
dc.description.naturepublished_or_final_version-
dc.identifier.doi10.1186/s13020-020-00313-1-
dc.identifier.pmid32256687-
dc.identifier.pmcidPMC7106815-
dc.identifier.scopuseid_2-s2.0-85083010025-
dc.identifier.hkuros311177-
dc.identifier.volume15-
dc.identifier.spagearticle no. 31-
dc.identifier.epagearticle no. 31-
dc.publisher.placeUnited Kingdom-

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