Current Computer-Aided Drug DesignCurrent Computer-Aided Drug DesignCurrent Computer-Aided Drug Design1573-40991875-6697Bentham Science64390810.2174/1573409919666230605123129ChemistryResearch ArticlePrediction of the Molecular Mechanism of Corni Fructus-Epimedii Folium- Rehmanniae Radix Praeparata in the Treatment of Postmenopausal Osteoporosis based on Network Pharmacology and Molecular DockingZhouYuinfo@benthamscience.netLiXininfo@benthamscience.netWangJinchaoinfo@benthamscience.netHeRonginfo@benthamscience.netNgLiqiinfo@benthamscience.netLiDapenginfo@benthamscience.netMortimerJeremyinfo@benthamscience.netVarmaSwastina Nathinfo@benthamscience.netHuJinhuainfo@benthamscience.netZhaoQinginfo@benthamscience.netPengZeyuinfo@benthamscience.netLiuChaozonginfo@benthamscience.netSuSongchuaninfo@benthamscience.net, Chongqing Orthopedic Hospital of Traditional Chinese Medicine, Changchun University of Chinese Medicine, Yantai Hospital of Shandong Wendeng Osteopathic ＆ TraumatologyInstitute of Orthopaedic and Musculoskeletal Science, University College London, Royal National Orthopaedic HospitalInstitute of Orthopaedic and Musculoskeletal Science, University College London, Royal National Orthopaedic Hospital,, Tianjin University of Chinese Medicine010220242028710307012025Copyright ©; 2024, Bentham Science Publishers2024Bentham Science Publishershttps://journals.eco-vector.com/1573-4099/article/view/643908

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 multitarget effects.

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