The Mitogen-Activated Protein Kinase (MAPK) signaling pathway plays an important role in cancer cell proliferation and survival. MAPKs' protein kinases MEK1/2 serve as important targets in drug designing against cancer. The natural compounds' flavonoids are known for their anticancer activity. This study aims to explore flavonoids for their inhibition ability, targeting MEK1 using virtual screening, molecular docking, ADMET prediction, and molecular dynamics (MD) simulations. Flavonoids ( = 1289) were virtually screened using molecular docking and have revealed possible inhibitors of MEK1. The top five scoring flavonoids based on binding affinity (highest score for MEK1 is -10.8 kcal/mol) have been selected for further protein-ligand interaction analysis. Lipinski's rule (drug-likeness) and absorption, distribution, metabolism, excretion, and toxicity predictions were followed to find a good balance of potency. The selected flavonoids of MEK1 have been refined with 30 (ns) molecular dynamics (MD) simulation. The five selected flavonoids are strongly suggested to be promising potent inhibitors for drug development as anticancer therapeutics of the therapeutic target MEK1.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8876294 | PMC |
| http://dx.doi.org/10.3390/ph15020195 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Predicting phage-host interaction via hyperbolic Poincaré graph embedding and large-scale protein language technique.
iScience
January 2025
Key Laboratory of Resources Biology and Biotechnology in Western China, Ministry of Education, Provincial Key Laboratory of Biotechnology of Shaanxi Province, the College of Life Sciences, Northwest University, Xi'an 710069, China.
Bacteriophages (phages) are increasingly viewed as a promising alternative for the treatment of antibiotic-resistant bacterial infections. However, the diversity of host ranges complicates the identification of target phages. Existing computational tools often fail to accurately identify phages across different bacterial species.
View Article and Find Full Text PDFInflammation and Immune Escape in Ovarian Cancer: Pathways and Therapeutic Opportunities.
J Inflamm Res
January 2025
Precision Medicine Laboratory, School of Medical Technology and Engineering, Henan University of Science and Technology, Luoyang, People's Republic of China.
Ovarian cancer (OC) remains one of the most lethal gynecological malignancies, largely due to its late-stage diagnosis and high recurrence rates. Chronic inflammation is a critical driver of OC progression, contributing to immune evasion, tumor growth, and metastasis. Inflammatory cytokines, including IL-6, TNF-α, and IL-8, as well as key signaling pathways such as nuclear factor kappa B (NF-kB) and signal transducer and activator of transcription 3 (STAT3), are upregulated in OC, promoting a tumor-promoting environment.
View Article and Find Full Text PDFCuproptosis Cell Death Molecular Events and Pathways to Liver Disease.
J Inflamm Res
January 2025
Department of Infectious Disease, Affiliated Jinhua Hospital, Zhejiang University School of Medicine, Jinhua, People's Republic of China.
Chronic liver disease ranks as the 11th leading cause of death worldwide, while hepatocellular carcinoma (HCC) is the fourth leading cause of cancer-related mortality, representing a substantial risk to public health. Over the past few decades, the global landscape of chronic liver diseases, including hepatitis, metabolic dysfunction-associated steatotic liver disease (MASLD), liver fibrosis, and HCC, has undergone substantial changes. Copper, a vital trace element for human health, is predominantly regulated by the liver.
View Article and Find Full Text PDFSingle-Cell RNA-Seq Uncovers Cellular Heterogeneity from Deep Fascia in Necrotizing Fasciitis Patients.
J Inflamm Res
January 2025
Department of Orthopaedic Surgery, Third Hospital of Hebei Medical University, Shijiazhuang, Hebei, People's Republic of China.
Purpose: Necrotizing fasciitis (NF) is a scarce but potentially life-threatening infection. However, no research has reported the cellular heterogeneity in patients with NF. We aim to investigate the change of cells from deep fascia in response to NF by single-cell RNA-seq.
View Article and Find Full Text PDFMechanistic exploration of Traditional Chinese Medicine regulation on tumor immune microenvironment in the treatment of triple-negative breast cancer: based on CiteSpace and bioinformatics analysis.
Front Immunol
January 2025
Department of Breast and Thyroid Surgery, Affiliated Hospital of Shandong University of Traditional Chinese Medicine, Jinan, China.
Background: Triple-negative breast cancer (TNBC) is a highly aggressive subtype of breast cancer, characterized by frequent recurrence, metastasis, and poor survival outcomes despite chemotherapy-based treatments. This study aims to investigate the mechanisms by which Traditional Chinese Medicine (TCM) modulates the tumor immune microenvironment in TNBC, utilizing CiteSpace and bioinformatics analysis.
Methods: We employed CiteSpace to analyze treatment hotspots and key TCM formulations, followed by bioinformatics analysis to identify the main active components, targets, associated pathways, and their clinical implications in TNBC treatment.
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!