Network Pharmacology-based and Molecular Docking Analysis of Resveratrol’s Pharmacological Effects on Type I Endometrial Cancer

2021 ◽  
Vol 21 ◽  
Author(s):  
Zixing Zhong ◽  
Xin Guo ◽  
Yanmei Zheng
Keyword(s):  
Endometrial Cancer ◽  
Molecular Docking ◽  
In Silico ◽  
Target Genes ◽  
Network Pharmacology ◽  
Type I ◽  
Pharmacological Effects ◽  
Molecular Docking Study ◽  
Docking Analysis ◽  
Molecular Docking Analysis

Background: Resveratrol is a natural polyphenol commonly seen in foods. It has demonstrated an inhibitive effect on endometrial cancer, but the molecular action is still not known. Objective: We aimed to use network pharmacology to systematically study the possible mechanisms of resveratrol’s pharmacological effects on type I endometrial cancer. Methods: Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP) were used to predict resveratrol’s possible target genes. They were then converted to UniProt gene symbols. Simultaneously, type I endometrial cancer-related target genes were collected from GeneCards. All data were pooled to identify common target genes. The protein-protein interaction (PPI) network was constructed and further analyzed via STRING Online Database. Gene Ontology (GO) functional annotation and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway were also performed afterward. To visualise resveratrol's overall pharmacological effects on type I endometrial cancer, a network of drug components-target gene-disease (CTD) was constructed. Then, we performed in silico molecular docking study to validate the possible binding conformation between resveratrol and candidate targets. Results: There are 150 target genes of resveratrol retrieved after UniProt conversion; 122 of them shared interaction with type I endometrial cancer. Some important oncogenes and signaling pathways are involved in the process of resveratrol’s pharmacological effects on endometrioid cancer. Molecular docking analysis confirmed that hydrogen bonding and hydrophobic interaction are the main interaction between resveratrol and its targets. Conclusion: We have explored the possible underlying mechanism of resveratrol in antagonising type I endometrial cancer through a network pharmacology-based approach and in-silico verification. However, further experiments are necessary to add to the evidence identifying resveratrol as a promising anti-type I endometrial cancer agent.

scholarly journals Application of Network Pharmacology to Elucidate The Potential Mechanism of Finger Citron Against Obesity

2020 ◽  
Author(s):  
Zhen Wu ◽  
Yujiao Yang ◽  
Yao Wei ◽  
Xu-guang Hu
Keyword(s):  
Molecular Docking ◽  
Signaling Pathways ◽  
Target Genes ◽  
Chinese Herbs ◽  
Network Pharmacology ◽  
Potential Mechanism ◽  
Active Components ◽  
Docking Analysis ◽  
Treatment Of Obesity ◽  
Molecular Docking Analysis

Abstract Background: Finger citron (FS) is one of many traditional Chinese herbs that have been used to treat obesity. However, the active components and potential targets of FS in improving obesity remain unclear. Methods：The aim of this study was to elucidate the pharmacological effects and mechanisms of FS on obesity using network pharmacology analysis. We used network pharmacology to determine the active components, potential targets and mechanisms in the treatment of obesity.Results：We identified 25 active ingredients of FS such as diosmetin, hesperidin and sitosterol-alpha1 with important biological effect. A total of 258 key targets were screened, containing TNF，NOS2, MAPK8 which were found to be enriched in 27 signaling pathways, such as apoptosis, TNF, PPAR and AKT1, and Insulin resistance signaling pathways. Moreover, molecular docking analysis showed that the main ingredients were tightly bound to the core targets, further confirming the effects of weight loss. Conclusion: Based on network pharmacology and molecular docking analysis, our study provides insights into the potential mechanism of FS in ameliorating obesity after screening for associated key target genes and signaling pathways. These findings further provide a theoretical basis for further pharmacological research into the potential mechanism of FS in treating obesity.

scholarly journals Construction of Pharmacological Network and Molecular Docking Analysis of Key Molecular Components of Jianpi Yiqi Formula for Idiopathic Thrombocytopenic Purpura

2021 ◽  
Author(s):  
Qiming Li ◽  
Gang Deng ◽  
Yunlei He ◽  
Jiafeng Yang
Keyword(s):  
Molecular Docking ◽  
Idiopathic Thrombocytopenic Purpura ◽  
Target Genes ◽  
Network Pharmacology ◽  
Active Ingredients ◽  
Critical Pathway ◽  
Thrombocytopenic Purpura ◽  
Active Compounds ◽  
Docking Analysis ◽  
Molecular Docking Analysis

Abstract Purpose: To perform network pharmacological analysis so as to identify and screen the active ingredients of Jianpi Yiqi Formula; find its core target and explore its mechanism in the treatment of idiopathic thrombocytopenic purpura (ITP). Materials and Methods: A network pharmacology approach was used to inquire and screen the active ingredients from the Traditional Chinese Medicine System Pharmacology (TCMSP) database for potential active compounds that are commonly contained in the Jianpi Yiqi formula. The Swiss Target Prediction database was used for the prediction of the active ingredient's target of the action; the genecard database was used to search for target genes associated with ITP and to screen for target genes, in which the drug target was intersected with the disease target. Protein interaction network was constructed using string database software for GO and KEGG analysis to construct the "component/target/pathway" pharmacology network of Jianpi Yiqi granules therapy for ITP. Cytoscape 3.7.2 software was harnessed to visualize and integrate this network. The Virtua Drug web-based pharmacology website ( https://www.dockingserver.com ) was used to validate the regulatory relationship between key active compounds and critical pathway molecular signals by molecular docking. Results: Two key active ingredients, quercetin, and kaempferol, were selected from hundreds of herbal ingredients referenced in online pharmacological studies. Molecular docking analysis revealed that quercetin and kaempferol could stably bind PI3K/AKT and exert inhibitory effects, respectively. It was also speculated that PI3K/AKT/mTOR pathway might be the critical pathway for the pharmacokinetic mechanism of Jianpi Yiqi Granules. Conclusion: The present study suggests the multi-component effect characteristic of the treatment of ITP with Jianpi Yiqi granules, thus providing a theoretical basis for the clinical use of Jianpi Yiqi formula.

scholarly journals In –silico molecular docking analysis of prodigiosin and cycloprodigiosin as COX-2 inhibitors

SpringerPlus ◽  
2013 ◽  
Vol 2 (1) ◽  
Author(s):  
Pabba Shiva Krishna ◽  
Kompally Vani ◽  
Metuku Ram Prasad ◽  
Burra Samatha ◽  
Nidadavolu Shesha Venkata Sathya Si Bindu ◽  
...  
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Docking Analysis ◽  
Cox 2 ◽  
In Silico Molecular Docking ◽  
Cox 2 Inhibitors ◽  
Molecular Docking Analysis

scholarly journals Synthesis, in silico molecular docking analysis, pharmacokinetic properties and evaluation of antibacterial and antioxidant activities of fluoroquinolines

BMC Chemistry ◽  
2022 ◽  
Vol 16 (1) ◽  
Author(s):  
Mona Fekadu ◽  
Digafie Zeleke ◽  
Bayan Abdi ◽  
Anuradha Guttula ◽  
Rajalakshmanan Eswaramoorthy ◽  
...  
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Antioxidant Activities ◽  
Biological Activities ◽  
Dna Gyrase ◽  
Topoisomerase Iiα ◽  
Docking Analysis ◽  
E Coli ◽  
In Silico Molecular Docking ◽  
Molecular Docking Analysis

Abstract Background Quinolines have demonstrated various biological activities such as antimalarial, antibacterial and anticancer. Hence, compounds with such scaffold have been used as lead in drug development. This project is, therefore, aimed to synthesis and evaluates some biological activities of quinoline analogs. Methods 2-Chloro-7-fluoroquinoline-3-carbaldehydes were synthesized by the application of Vilsmeier–Haack reaction. The chlorine in the fluoroquinoline-3-carbaldehyde was replaced with various nucleophiles. The aldehyde functional group was also converted to carboxylic acid and imine groups using oxidizing agent and various amines, respectively. The structures of the compounds synthesized were characterized by spectroscopic methods. Disc diffusion and DPPH assays were used to evaluate the antibacterial and antioxidant activities, respectively. The in silico molecular docking analysis of the synthesized compounds were done using AutoDock Vina against E. coli DNA Gyrase B and human topoisomerase IIα. The drug likeness properties were assessed using SwissADME and PreADMET. Results Nine novel quinoline derivatives were synthesized in good yields. The in vitro antibacterial activity of the synthesized compounds was beyond 9.3 mm inhibition zone (IZ). Compounds 4, 5, 6, 7, 8, 10, 15, and 16 exhibited activity against E. coli, P. aeruginosa, S. aureus and S. pyogenes with IZ ranging from 7.3 ± 0.67 to 15.3 ± 0.33 mm at 200 μg/mL. Compound 9 displayed IZ against three of the bacterial strains except S. aureus. The IC50 for the radical scavenging activity of the synthesized compounds were from 5.31 to 16.71 μg/mL. The binding affinities of the synthesized compounds were from − 6.1 to − 7.2 kcal/mol against E. coli DNA gyrase B and − 6.8 to − 7.4 kcal/mol against human topoisomerase IIα. All of the synthesized compounds obeyed Lipinski’s rule of five without violation. Conclusion Compounds 4, 5, 6, 7, 8, 10, 15, and 16 displayed activity against Gram positive and Gram negative bacterial strains indicating that these compounds might be used as broad spectrum bactericidal activity. Compound 8 (13.6 ± 0.22 mm) showed better IZ against P. aeruginosa compared with ciprofloxacin (10.0 ± 0.45 mm) demonstrating the potential of this compound as antibacterial agent against this strain. Compounds 5, 6, 7, 8, 9 and 10 showed comparable binding affinities in their in silico molecular docking analysis against E. coli DNA gyrase B. All of the synthesized compounds also obeyed Lipinski’s rule of five without violation which suggests these compounds as antibacterial agents for further study. Compounds 7 and 8 were proved to be a very potent radical scavenger with IC50 values of 5.31 and 5.41 μg/mL, respectively. Compound 5, 6, 8, 10 and 16 had comparable binding affinity against human topoisomerase IIα suggesting these compounds as a possible candidate for anticancer drugs.

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