ArticleCancer informatics2021
Computational Evaluation of Bioactive Compounds from
Article in Cancer informatics, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
What it found
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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
13 citing papers in PubMed, 32 citations in OpenAlex.
- Identification of two terpenoids from Withania coagulans with predicted multitarget binding affinity: An in vitro and in silico study.PloS one · 2026Article
- Kaempferols from Echinacea purpurea demonstrate anti-cancer potential by targeting anexelekto in breast cancer therapy using chemoinformatics approach.Discover oncology · 2025Article
- Comprehensive analysis of3 Biotech · 2025Article
- Identification and evaluation of pyrimidine based CDK6 inhibitors against glioblastoma using integrated computational approaches.Scientific reports · 2025Article
- A combined in silico and MD simulation approach to discover novel LpxC inhibitors targeting multiple drug resistant Pseudomonas aeruginosa.Scientific reports · 2025Article
- Discovery of A Novel Series of Quinazoline-Thiazole Hybrids as Potential Antiproliferative and Anti-Angiogenic Agents.Biomolecules · 2024Article
- Discovery of Potential Phytochemicals from Carica papaya Targeting BRCA-1 in Breast Cancer Treatment.Applied biochemistry and biotechnology · 2023Article
- Multi-regulator of EZH2-PPARs Therapeutic Targets: A Hallmark for Prospective Restoration of Pancreatic Insulin Production and Cancer Dysregulation.Applied biochemistry and biotechnology · 2023Article
- Discovery of the allosteric inhibitor from actinomyces metabolites to target EGFRScientific reports · 2023Article
- Computational Evaluation of Azadirachta indica-Derived Bioactive Compounds as Potential Inhibitors of NLRP3 in the Treatment of Alzheimer's Disease.Journal of Alzheimer's disease : JAD · 2023Article
- Nypa fruticans Wurmb inhibits melanogenesis in isobutylmethylxanthine‑treated melanoma via the PI3K/AKT/mTOR/CREB and MAPK signaling pathways.Experimental and therapeutic medicine · 2022Article
- Discovery of putative inhibitors against main drivers of SARS-CoV-2 infection: Insight from quantum mechanical evaluation and molecular modeling.Frontiers in chemistry · 2022Article
- Dual Inhibitors of c-MET and EGFR in Triple Negative Breast Cancer: Pharmacophore Modeling and Molecular Dynamics Based in Silico Drug Repositioning.Iranian journal of pharmaceutical research : IJPRArticle
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
9 authors at 4 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
introductionEpidermal growth factor receptor (EGFR) is a transmembrane protein that belongs to the ErbB/HER-family of tyrosine kinase receptors. Somatic mutations and overexpression of EGFR have been reported to play a vital role in cancer cell development and progression, including cell proliferation, differentiation, angiogenesis, apoptosis, and metastatic spread. Hence, EGFR is an important therapeutic target for the treatment of various types of epithelial cancers. Somatic mutations have led to resistance to clinically approved synthetic EGFR inhibitors. Furthermore, synthetic EGFR inhibitors have been associated with several side effects. Thus, there is a need to develop novel EGFR inhibitors with an acceptable biosafety profile and high efficacy.
methodsHerein, we employed structural bioinformatics and theoretical chemistry techniques via molecular docking, molecular mechanics generalized Born surface area (MM-GBSA) calculation, density functional theory analysis (DFT), and pharmacokinetic study to identify novel EGFR inhibitors.
resultsThe stringent molecular docking and MM-GBSA calculations identified MET 793, LYS 745, PHE 723, ASP 855, ARG 411, and THR 854 as principal amino acid residues for EGFR-ligands interactions. Furthermore,
conclusionCollectively,
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.