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Prediction of the Molecular Mechanism of Corni Fructus-Epimedii Folium-Rehmanniae Radix Praeparata in the Treatment of Postmenopausal Osteoporosis Based on Network Pharmacology and Molecular Docking

Zhou, Yu; Li, Xin; Wang, Jinchao; Zhao, Qing; Ng, Liqi; Li, Dapeng; Jeremy, Mortimer; ... Su, Songchuan; + view all (2023) Prediction of the Molecular Mechanism of Corni Fructus-Epimedii Folium-Rehmanniae Radix Praeparata in the Treatment of Postmenopausal Osteoporosis Based on Network Pharmacology and Molecular Docking. Current Computer Aided-Drug Design , 19 10.2174/1573409919666230605123129.

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Abstract

INTRODUCTION: In this study, core drugs of clinical postmenopausal osteoporosis were retrieved using data mining, the drug molecular action target was predicted through network pharmacology, the key nodes of interaction were identified by combining postmenopausal osteoporosis-related targets, and the pharmacological mechanism of Traditional Chinese Medicine (TCM) against postmenopausal osteoporosis and other action mechanisms was explored. METHODS: TCMISS V2.5 was used to collect TCM prescriptions of postmenopausal osteoporosis from databases, including Zhiwang, Wanfang, PubMed, etc., for selecting the highest confidence drugs. TCMSP and SwissTargetPrediction databases were selected to screen the main active ingredients of the highest confidence drugs and their targets. Relevant targets for postmenopausal osteoporosis were retrieved from GeneCards and GEO databases, PPI network diagrams construction and selection of core nodes in the network, GO and KEGG enrichment analysis, and molecular docking validation. RESULTS: Correlation analysis identified core drug pairs as 'Corni Fructus-Epimedii Folium-Rehmanniae Radix Praeparata' (SZY-YYH-SDH). After TCMSP co-screening and de-weighting, 36 major active ingredients and 305 potential targets were selected. PPI network graph was built from the 153 disease targets and 24 TCM disease intersection targets obtained. GO, KEGG enrichment results showed that the intersectional targets were enriched in the PI3K-Akt signalling pathway, etc. The target organs were mainly distributed in the thyroid, liver, CD33+_Myeloid, etc. Molecular docking results showed that the core active ingredients of the 'SZY-YYH-SDH' were able to bind to the pair core nodes and PTEN and EGFR. CONCLUSION: The results showed that 'SZY-YYH-SDH' can provide the basis for clinical application and treat postmenopausal osteoporosis through multi-component, multi-pathway, and multi-target effects.

Type: Article
Title: Prediction of the Molecular Mechanism of Corni Fructus-Epimedii Folium-Rehmanniae Radix Praeparata in the Treatment of Postmenopausal Osteoporosis Based on Network Pharmacology and Molecular Docking
Location: United Arab Emirates
DOI: 10.2174/1573409919666230605123129
Publisher version: http://dx.doi.org/10.2174/157340991966623060512312...
Language: English
Additional information: This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions.
Keywords: Corni Fructus, Data mining, Epimedii Folium, Network pharmacology, Postmenopausal Osteoporosis., Rehmanniae Radix Praeparata
UCL classification: UCL
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences > Faculty of Medical Sciences
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences > Faculty of Medical Sciences > Div of Surgery and Interventional Sci
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences > Faculty of Medical Sciences > Div of Surgery and Interventional Sci > Department of Ortho and MSK Science
URI: https://discovery.ucl.ac.uk/id/eprint/10172976
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