Anti-tumor mechanism study on saffron by network pharmacology and reverse molecular docking / 药学实践杂志

Objective To explore the anti-tumor mechanism of saffron (Crocus sativus L.) by network pharmacology and reverse molecular docking techniques. Methods The main chemical components of saffron were obtained by searching published literature and TCMSP database. The potential targets of these components were predicted using PharmMapper server. The corresponding target genes were identified from UniProt database. The underlying anti-tumor targets of saffron were obtained by mapping the disease genes of cancer or tumor with GeneCards, OMIM and TTD databases. Cytoscape software was used to construct the action target network of saffron active components. The protein-protein interaction analysis was performed by String database, and the GO function and KEGG pathway enrichment analysis were performed by Metascape platform. Finally, molecular docking was performed to evaluate the binding of main components with their potential targets. Results A total of 9 active ingredients in saffron including quercetin, kaempferol, isorhamnetin, picrocrocin and crocin I, were identified, which might act on 37 key targets including AKT1, CCND1, MMP9, EGFR, TP53, involved in P53, TNF and other signaling pathways. Molecular docking indicated modest binding potency through hydrogen bonding, and hydrophobic interactions. Conclusion The anti-tumor effect of saffron was evaluated via the network of components-targets-pathways, which might provide a foundation for further research.

Anti-tumor mechanism of sesquiterpenoids from Cryptoporus volvatus based on molecular docking / 南方医科大学学报

OBJECTIVE@#To identify the target genes mediating anti-tumor effect of sesquiterpenoids from Cryptoporus volvatus and explore the possible mechanism using molecular docking and molecular dynamics simulation.@*METHODS@#Based on the chemical structure of sesquiterpenes from C. volvatus, we explored the online reverse target finding websites PharmMapper, SEA, Target Hunter and related literature for preliminary prediction of possible anti-tumor targets. Discovery Studio 4.0 (Libdock function) and Maestro 12.3 were used to connect sesquiterpenes with the possible targets, and the potential targets were selected according to the scores. The interaction between the sesquiterpenes and the targets were analyzed using 2D interaction diagram, and the influence of different sesquiterpene skeletons on their activity was inferred based on their activity measurements in experiment. Kinetic simulation was performed for front-end protein sequence (1UNQ) of the Akt (protein kinase B) and for the complex formed by 1UNQ and compound 4 (which had the best cytotoxic activity in vitro) in its optimal conformation, and the root mean square deviation (RMSD) value and root mean square float (RMSF) value of the complex and 1UNQ were measured to evaluate the stability of the binding of compound 4 to the target.@*RESULTS@#The sesquiterpenes showed optimal binding with 1UNQ. Analysis of 2D interaction diagram suggested that the hydrogen bonding and electrostatic force were the most important forces mediating the interaction between the sesquiterpenes and 1UNQ. Analysis of the optimal 3D conformation showed that for different sesquiterpenes, a slight change of the molecular framework produced a steric hindrance effect and caused changes in their bioactivity. Kinetic simulation showed that the complex formed by compound 4 and1UNQ had a lower RMSD than the target pure protein sequence, indicating that compound 4 could stably bind to 1UNQ. The anti-tumor effect of the sesquiterpenoids from C. volvatus was associated with their ability to cause Lys-144 acetylation, which blocks Akt binding to the downstream PIP3 and thus affects the proliferation of tumor cells.@*CONCLUSION@#1UNQ is the target of sesquiterpenoids from C. volvatus, which affects the proliferation of tumor cells by acetylating Lys-14.

Progress of studies on anti-breast tumor mechanism of alkaloids / 中国中药杂志

Breast tumor has become one of the malignant tumors with the highest incidence, and is a serious threat to human health, especially to women. Chemotherapy is an important anti-breast tumor therapy, which can be used in almost every stage of breast tumor therapy alone or in the combination with surgery and radiation therapy. Alkaloids are a kind of ubiquitous natural products, and important active components of various medicinal plants. A large number of studies have shown that alkaloids could exert an anti-breast tumor effect by inhibiting proliferation, metastasis and angiogenesis, resisting mitosis, promoting apoptosis and autophagy, and triggering cell cycle arrest. The extensive anti-breast tumor effect makes alkaloids an important candidate drug source. This paper reviews the anti-breast tumor mechanism of natural products of alkaloids.

Anti-tumor mechanisms of microtubule inhibitors / 国际药学研究杂志

Microtubules are a type of dynamic filamentous cytoskeletal protein, and a major component of centrosome. The regular dynamic changes in microtubules are the guarantees of mitosis. Microtubule inhibitors can promote or inhibit tubulin assembly, interfere cell mitosis and the normal structure and function of the spindle, resulting in the inhibition of cell proliferation and tumor specific therapeutic effect. Microtubule inhibitors, targeting different sites, are the key components of chemotherapeutic regiments for various solid tumors, and dozens of microbule inhibitors are already available in market or under clinical study. Including a brief description of the progress in paclitaxel, vinblastine and colchicine, this review systematically introduces the mechanism of a class of microtubule inhibitors.

Anti-Tumor mechanisms of microtubule inhibitors / 国际药学研究杂志

Microtubules are a type of dynamic filamentous cytoskeletal protein, and a major component of centrosome. The regular dynamic changes in microtubules are the guarantees of mitosis. Microtubule inhibitors can promote or inhibit tubulin assembly, interfere cell mitosis and the normal structure and function of the spindle, resulting in the inhibition of cell proliferation and tumor specific therapeutic effect. Microtubule inhibitors, targeting different sites, are the key components of chemotherapeutic regiments for various solid tumors, and dozens of microbule inhibitors are already available in market or under clinical study. Including a brief description of the progress in paclitaxel, vinblastine and colchicine, this review systematically introduces the mechanism of a class of microtubule inhibitors.

Advances in research on the anti-tumor effect of curcumin / 中华临床营养杂志

cancer,and prostatic cancer has been reported.

Anti-tumor mechanisms of arsenic trioxide / 中国普通外科杂志

An overview was prepared haseed on the related articles published in recent years. The anti tumor mechanisms of AsT include: (1)inducing tumor cell apoptosis; (2)inhibiting tumor cell proliferation;and (3)inducing tumor cell differentiation.It is considesed that the study of anti tumor mechanisms of AsT in neoplasms is insufficient except for acute promyelocytic leukemia. The clinical value of AsT in neoplasm treatment is still worthy of studying.