Identification of the Ingredients and Mechanisms of Curcumae Radix for Depression Based on Network Pharmacology and Molecular Docking

Abstract

Background Curcumae Radix (CR), derived from the dry roots of Curcuma longa L., family Zingiberaceae, is widely used to treat depression. However, the ingredients and mechanisms of CR are still unclear. The purpose of this study was to solve this problem using network pharmacology and molecular docking. Methods The active ingredients of CR were screened through TCMSP, and the depression-related genes were obtained through the Genetic Association, GeneCards, and OMIM databases. Then, DisGeNET score was performed to evaluate the correlation between co-genes and depression. Topological analysis was conducted to screen hub genes and proteins, molecular docking was performed to evaluate the binding ability of the hub protein with active ingredients, and gene ontology (Go) function analysis, gene tissue localization, and KEGG pathway analysis were conducted to explore the function and location of genes, as well as the mechanism of CR for treating depression. Results Eight ingredients of CR were screened based on pharmacokinetic properties, five of which are closely related to depression, including (E)−5-hydroxy-7-(4-hydroxyphenyl)−1-phenyl-1-heptene, (E)−1,7-diphenyl-3-hydroxy-1-hepten-5-one, oxycurcumenol, β-sitosterol, and sitosterol. They interacted with 45 co-genes and co-proteins with a DisGeNET score ≥0.3. AR, NOS2, PTGS2, and TYK2 were pivot genes. EGFR, PTGS2, HSP90AA1, MAPK8, and ESR1 were hub proteins. PTGS2 was found to have good binding potential with oxycurcumenol, (E)−1,7-diphenyl-3-hydroxy-1-hepten-5-one and (E)−5-hydroxy-7-(4-hydroxyphenyl)−1-phenyl-1-heptene. Go functional analysis indicated that co-genes involved complex biological processes, cellular components and molecular functions. PER2, P2RX7, GRM1, TACR1, MAPK8, HCRTR1, EGFR, and TYK2 were highly expressed in the prefrontal cortex. The potential pathways for CR to exert antidepressant effects were calcium, estrogen, PI3K-Akt and ErbB signaling pathways. Conclusions This study revealed the ingredients, effective targets and mechanisms of CR in the treatment of depression, which provides a new perspective for the development of new antidepressants.

Total flavonoids of Rhizoma drynariae promote angiogenesis and osteogenesis in bone defects

“…Cavity-detection guided blind docking (CB-Dock, http://clab.labshare.cn/cb-dock/php/index.php) was used to perform molecular docking between TFRD ingredients and key proteins in the identified pathway (AKT: PDB ID 1UNP, HIF-1α: PDB ID 4H6J, VEGF: PDB ID 1MKK) to evaluate the binding potential between TFRD active ingredients and proteins (Liu et al, 2020). CB-Dock integrates the docking program AutoDock Vina to predict the binding of the protein to the ingredients, with an accuracy rate of 70% (Wang et al, 2021).…”

Identification of Potential Active Ingredients and Mechanisms of Cattail Pollen for Treating Infertile Patients With Endometriosis Based on Bioinformatics and Molecular Docking

“…14 In addition, we previously discovered 5 ingredients of Curcumae Radix through TCMSP and found that the depression-related protein PTGS2 has good binding activity to oxycurcumenol through molecular docking, which may have an antidepressant effect through calcium, estrogen, PI3K-Akt, and ErbB signaling pathways. 15 Therefore, in this study, 8 active ingredients of Cattail Pollen were screened according to their pharmacokinetic properties through the TCMSP database, namely naringenin, arachidonic acid, isorhamnetin, β-sitosterol, kaempferol, testosterone palmitate, kaempferol-3-O-α-L-rhamnosyl(1→2)-β-D-glucoside, and quercetin. We hypothesize that these active ingredients of Cattail Pollen can reduce the occurrence of infertility by combining with the hub proteins of differential gene regulation in patients with endometriosis-related infertility, which are reported as follows.…”