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  • Open Access


    Exploring the mechanisms of magnolol in the treatment of periodontitis by integrating network pharmacology and molecular docking


    BIOCELL, Vol.47, No.6, pp. 1317-1327, 2023, DOI:10.32604/biocell.2023.028883

    Abstract Background: Magnolol, a bioactive extract of the Chinese herb Magnolia officinalis has a protective effect against periodontitis. This study is aimed to explore the mechanisms involved in the functioning of magnolol against periodontitis and provide a basis for further research. Methods: Network pharmacology analysis was performed based on the identification of related targets from public databases. The Protein-protein interaction (PPI) network was constructed to visualize the significance between the targets of magnolol and periodontitis. Subsequently, Gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) analysis were performed to predict the functions and the signal regulatory pathways involved in… More >

  • Open Access


    Network pharmacology and molecular docking identify mechanisms of medicinal plant-derived 1,2,3,4,6-penta-O-galloyl-beta-D-glucose treating gastric cancer


    BIOCELL, Vol.47, No.5, pp. 977-989, 2023, DOI:10.32604/biocell.2023.028402

    Abstract Background: 1,2,3,4,6-penta-O-galloyl-beta-D-glucose (PGG) is a natural polyphenolic compound derived from multiple medicinal plants with favorable anticancer activity. Methods: In this study, the mechanisms of PGG against gastric cancer were explored through network pharmacology and molecular docking. First, the targets of PGG were searched in the Herbal Ingredients’ Targets (HIT), Similarity Ensemble Approach (SEA), and Super-PRED databases. The potential targets related to gastric cancer were predicted from the Human Gene Database (GeneCards) and DisGeNET databases. The intersecting targets of PGG and gastric cancer were obtained by Venn diagram and then subjected to protein-protein interaction analysis to screen hub targets. Functional and… More >

  • Open Access


    A comprehensive analysis of the role of molecular docking in the development of anticancer agents against the cell cycle CDK enzyme


    BIOCELL, Vol.47, No.4, pp. 707-729, 2023, DOI:10.32604/biocell.2023.026615

    Abstract Cancer is considered one of the most lethal diseases responsible for causing deaths worldwide. Although there have been many breakthroughs in anticancer development, cancer remains the major cause of death globally. In this regard, targeting cancer-causing enzymes is one of the efficient therapeutic strategies. Biological functions like cell cycle, transcription, metabolism, apoptosis, and other depend primarily on cyclin-dependent kinases (CDKs). These enzymes help in the replication of DNA in the normal cell cycle process, and deregulation in the functioning of any CDK can cause abnormal cell growth, which leads to cancer. This review is focused on anticancer drug discovery against… More >

  • Open Access


    Insilico Anticancer Peptide Prediction from Curcuma longa

    Sunil Kumar Suryawanshi1, Usha Chouhan2, Jyoti Kant Choudhari2,*

    Molecular & Cellular Biomechanics, Vol.19, No.4, pp. 191-208, 2022, DOI:10.32604/mcb.2022.023911

    Abstract Cancer is the second biggest cause of death globally, and the use of therapeutic peptides to specifically target and destroy cancer cells has gotten much interest. Cancer peptides or vaccinations are utilized to treat cancer nowadays, apart from chemotherapy, which has significant discomfort, side effects and costly. It is time demanding to identify and predict potential anticancer peptides using computational biology approaches. Thus, 3-D molecular modeling is being used to find possible ACP candidates. In this research, Curcuma longa has predicted peptide sequences were docked on breast cancer receptors and used a molecular docking technique to assess the anticipated peptides’… More >

  • Open Access


    In Vitro and in Silico Insights on the Biological Activities, Phenolic Compounds Composition of Hypericum perforatum L. Hairy Root Cultures

    Oliver Tusevski1,*, Marija Todorovska1, Jasmina Petreska Stanoeva2, Marina Stefova2, Sonja Gadzovska Simic1

    Phyton-International Journal of Experimental Botany, Vol.92, No.3, pp. 921-941, 2023, DOI:10.32604/phyton.2023.024995

    Abstract Three Hypericum perforatum hairy root lines (HR B, HR F and HR H) along with non-transformed roots were analyzed for phenolic compounds composition and in vitro enzyme inhibitory properties. In silico molecular modeling was performed to predict the interactions of the most representative phenolic compounds in HR clones with enzymes related to depression, neurodegeneration and diabetes. Chromatographic analyses revealed that HR clones represent an efficient source of quinic acid and hydroxybenzoic acids, epicatechin and procyanidin derivatives, quercetin and kaempferol glycosides, as well numerous xanthones. In vitro antidepressant activity of HR extracts through monoamine oxidase A (MAO-A) inhibition was attributed to… More >

  • Open Access


    Ampelopsin Inhibits Breast Cancer Glucose Metabolism Reprogramming Based on Network Pharmacology and Molecular Docking

    Rong Zeng1,#, Lin Liu1,2,#, Jingshan Zhao1,2,3,#, Wenmei Zhang3, Guohong Zhang1, Yunfeng Li1,2,*

    Oncologie, Vol.24, No.3, pp. 483-498, 2022, DOI:10.32604/oncologie.2022.025148

    Abstract Background: Breast cancer (BC) is the most frequent type of gynecology tumors with high morbidity and mortality. Ampelopsin, the main active compound of Ampelopsis grossedentata, exerts an anti-tumor effect on a variety of cancers. However, the anti-cancer role of ampelopsin in BC remains unclear. The aim of this study is to explore the mechanism of ampelopsin against breast cancer. Materials and Methods: The target genes of ampelopsin in the treatment of breast cancer were determined and analyzed by network pharmacology and molecular docking. Cytoscape software was used to identify the core target genes and construct a protein–protein interaction (PPI) network.… More >

  • Open Access


    Pharmacotherapeutics and molecular docking studies of alpha-synuclein modulators as promising therapeutics for Parkinson’s disease


    BIOCELL, Vol.46, No.12, pp. 2681-2694, 2022, DOI:10.32604/biocell.2022.021224

    Abstract Parkinson’s disease (PD) is an age-related neurodegenerative ailment that affects dopamine-producing neurons in a specific area of the brain called the substantia nigra of the ventral midbrain. It is clinically characterized by movement disorder and marked with unusual synaptic protein alpha-synuclein accumulation in the brain. To date, only a few Food and Drug Administration (FDA) approved drugs are available on the market for the treatment of PD. Nonetheless, these drugs show parasympathomimetic related adverse events and remarkably higher toxicity; hence, it is important to find more efficacious molecules to treat PD. In our study, We chosen 22 natural compounds as… More >

  • Open Access


    Investigation of SARS-CoV-2 Main Protease Potential Inhibitory Activities of Some Natural Antiviral Compounds Via Molecular Docking and Dynamics Approaches

    Nada M. Mostafa1,5,#, Muhammad I. Ismail2,#, Amr M. El-Araby3, Dina M. Bahgat1, Ahmed M. Elissawy1,5, Ahmed M. Mostafa4, Omayma A. Eldahshan1,5,*, Abdel Nasser B. Singab1,5,*

    Phyton-International Journal of Experimental Botany, Vol.91, No.5, pp. 1089-1104, 2022, DOI:10.32604/phyton.2022.018239

    Abstract Coronaviruses caused an outbreak pandemic disease characterized by a severe acute respiratory distress syndrome leading to the infection of more than 200 million patients and the death of more than 4 million individuals. The primary treatment is either supportive or symptomatic. Natural products have an important role in the development of various drugs. Thus, screening of natural compounds with reported antiviral activities can lead to the discovery of potential inhibitory entities against coronaviruses. In the current study, an in-silico molecular docking experiment was conducted on the effects of some of these natural antiviral phytoconstituents, (e.g., procyanidin B2, theaflavin, quercetin, ellagic… More >

  • Open Access


    Molecular mechanisms of Tanshinone IIA in Hepatocellular carcinoma therapy via WGCNA-based network pharmacology analysis


    BIOCELL, Vol.46, No.5, pp. 1245-1259, 2022, DOI:10.32604/biocell.2022.018117

    Abstract Hepatocellular carcinoma (HCC) is a worldwide malignant tumor that caused irreversible consequences. Tanshinone IIA has been shown to play a notable role in HCC treatment. However, the potential targets and associating mechanism of Tanshinone IIA against HCC remain unknown. We first screened out 105 overlapping genes by integrating the predicted targets of Tanshinone IIA from multiple databases and the differentially expressed genes of HCC from the Cancer Genome Atlas (TCGA) database. Then, we performed weighted gene co-expression network analysis (WGCNA) using the RNA-seq profiles of overlapping genes and HCC-related clinical information. 23 genes related to clinical tumor grade in the… More >

  • Open Access


    Integrated Network Pharmacology and Molecular Docking to Reveal the Mechanism of Tetrandrine in Tumor Chemoresistance

    Xuehua Luo1,#, Huijun Xie2,#, Li Han1, Qiaoming Zhong3, Meng Xu4,*, Ling Jin1,*

    Oncologie, Vol.23, No.3, pp. 425-438, 2021, DOI:10.32604/Oncologie.2021.017267

    Abstract Tetrandrine has a variety of anti-tumor effects including against or reversal of tumor chemoresistance, but its mechanism of against tumor chemoresistance is still unclear. Therefore, the analytical method of network pharmacology and molecular docking was used to investigate the mechanism by which tetrandrine acts in tumor chemoresistance. We used public databases (PubChem, SwissADEM, SwissTargetPrediction) to obtain the physicochemical information and targets of tetrandrine, and used gene databases (GeneCards and OMIM) to collected disease targets, respectively. The intersection targets of disease and drug were analyzed by RStudio. We built protein-protein interaction network through the STRING database, and used Cystoscope to screen… More >

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