ArticlePharmaceuticals (Basel, Switzerland)2023
Integrative Ligand-Based Pharmacophore Modeling, Virtual Screening, and Molecular Docking Simulation Approaches Identified Potential Lead Compounds against Pancreatic Cancer by Targeting FAK1.
Article in Pharmaceuticals (Basel, Switzerland), 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
16 citing papers in PubMed, 44 citations in OpenAlex.
- Unleashing the potential of traditional Chinese medicine: a computational approach to discovering drug targets utilizing the CSLN and molecular dynamics.Molecular diversity · 2026Article
- In silico identification of novel PTP1B inhibitors by the investigation of molecular mechanism, QSAR, and DFT studies.In silico pharmacology · 2026Article
- Molecular Docking as a Key Driver of Biocontrol for Agri-Food Security.Biotech (Basel (Switzerland)) · 2025Review
- Unveiling the anticancer potential of Curcuma amada rhizome extract against prostate cancer through computational and experimental approaches.Scientific reports · 2025Article
- Exploring Ginseng Bioactive Compound's Role in Hypertension Remedy: An In Silico Approach.Pharmaceuticals (Basel, Switzerland) · 2025Article
- Article
- Biomaterials Mimicking Mechanobiology: A Specific Design for a Specific Biological Application.International journal of molecular sciences · 2024Review
- Exploring the Antibacterial Potential ofPharmaceuticals (Basel, Switzerland) · 2024Article
- Identification of new potent NLRP3 inhibitors by multi-level in-silico approaches.BMC chemistry · 2024Article
- Discovery of dual kinase inhibitors targeting VEGFR2 and FAK: structure-based pharmacophore modeling, virtual screening, and molecular docking studies.BMC chemistry · 2024Article
- Cheminformatics-based identification of phosphorylated RET tyrosine kinase inhibitors for human cancer.Frontiers in chemistry · 2024Article
- Ammonia scavenger and glutamine synthetase inhibitors cocktail in targeting mTOR/β-catenin and MMP-14 for nitrogen homeostasis and liver cancer.Medical oncology (Northwood, London, England) · 2023Article
- Discovery of potent heat shock protein 90 (Hsp90) inhibitors: structure-based virtual screening, molecular dynamics simulation, and biological evaluation.Journal of enzyme inhibition and medicinal chemistry · 2023Article
- Multi-omics prognostic signatures of IPO11 mRNA expression and clinical outcomes in colorectal cancer using bioinformatics approaches.Health information science and systems · 2023Article
- Marine-derived sea urchin compounds as potential anti-cancer drug candidate against colorectal cancer:Saudi journal of biological sciences · 2023Article
- Exploring the Therapeutic Potential of Virtual Screened Novel HER2 Inhibitors via QSAR, Molecular Docking and Dynamics Simulations.Dose-response : a publication of International Hormesis SocietyArticle
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
11 authors at 5 institutions in 3 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Pancreatic cancer is a very deadly disease with a 5-year survival rate, making it one of the leading causes of cancer-related deaths globally. Focal adhesion kinase 1 (FAK1) is a ubiquitously expressed protein in pancreatic cancer. FAK, a tyrosine kinase that is overexpressed in cancer cells, is crucial for the development of tumors into malignant phenotypes. FAK functions in response to extracellular signals by triggering transmembrane receptor signaling, which enhances focal adhesion turnover, cell adhesion, cell migration, and gene expression. The ligand-based drug design approach was used to identify potential compounds against the target protein, which included molecular docking: ADME (absorption, distribution, metabolism, and excretion), toxicity, molecular dynamics (MD) simulation, and molecular mechanics generalized born surface area (MM-GBSA). Following the retrieval of twenty hits, four compounds were selected for further evaluation based on a molecular docking approach. Three newly discovered compounds, including PubChem CID24601203, CID1893370, and CID16355541, with binding scores of -10.4, -10.1, and -9.7 kcal/mol, respectively, may serve as lead compounds for the treatment of pancreatic cancer associated with FAK1. The ADME (absorption, distribution, metabolism, and excretion) and toxicity analyses demonstrated that the compounds were effective and nontoxic. However, further wet laboratory investigations are required to evaluate the activity of the drugs against the cancer.
Indexed as
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.