I found the field of Pharmacology & Pharmacy very interesting. Saw the article In silico screening of anti-inflammatory constituents with good drug-like properties from twigs of Cinnamomum cassia based on molecular docking and network pharmacology published in 2019.0. Quality Control of Methyl 3-phenyl-2-propenoate, Reprint Addresses Pu, XF (corresponding author), Chengdu Univ Tradit Chinese Med, Sch Pharm, Chengdu 610075, Sichuan, Peoples R China.; Pu, XF (corresponding author), Chengdu Inst Food & Drug Control, Chengdu 611137, Sichuan, Peoples R China.. The CAS is 103-26-4. Through research, I have a further understanding and discovery of Methyl 3-phenyl-2-propenoate
Purpose: To investigate by in silico screening the anti-inflammatory constituents of Cinnamomum cassia twigs. Methods: Information on the constituents of C. cassia twigs was retrieved from the online Traditional Chinese Medicines (TCM) database and literature. Inflammation-related target proteins were identified from DrugBank, Online Mendelian Inheritance in Man (OMIM), Therapeutic Target Database (TTD), Genetic Association Database (GAD), and PharmGKB. The identified compounds were filtered by Lipinski’s rules with Discovery Studio software. The Libdock module was used to perform molecular docking; LibdockScores and default cutoff values for hydrogen bonds and van der Weals interactions were recorded. LibdockScores between the prototype ligand and target protein were set as the threshold; compounds with higher LibdockScores than threshold were regarded as active compounds. Cytoscape software was used to construct active constituent-target protein interaction networks. Results: Sixty-nine potential inflammatory constituents with good drug-like properties in C. cassia twigs were screened in silico based on molecular docking and network pharmacology analysis. JAK2, mPEGS-1, COX-2, IL-1 beta, and PPAR gamma were considered the five most important target proteins. Compounds such as methyl dihydromelilotoside, hierochin B, dihydromelilotoside, dehydrodiconiferyl alcohol, balanophonin, phenethyl (E)-3-[4-methoxyphenyl]-2-propenoate, quercetin, and luteolin each interacted with more than six of the selected target proteins. Conclusion: C. cassia twigs possess active compounds with good drug-like properties that can potentially be developed to treat inflammation with multi-components on multi-targets.
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Reference:
Article; Weng, Shiue-Shien; Ke, Chih-Shueh; Chen, Fong-Kuang; Lyu, You-Fu; Lin, Guan-Ying; Tetrahedron; vol. 67; 9; (2011); p. 1640 – 1648;,
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