ArticleBreast cancer (Dove Medical Press)2017
Structure-based virtual screening and molecular docking for the identification of potential multi-targeted inhibitors against breast cancer.
Article in Breast cancer (Dove Medical Press), 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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Who cites it
18 citing papers in PubMed.
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- Discovery of the allosteric inhibitor from actinomyces metabolites to target EGFRScientific reports · 2023Article
- Identifying potential ligand molecules EGFR mediated TNBC targeting the kinase domain-identification of customized drugs throughResearch in pharmaceutical sciences · 2023Article
- Computational Identification of Potential Multitarget Inhibitors of Nipah Virus by Molecular Docking and Molecular Dynamics.Microorganisms · 2022Article
- Artificial intelligence to deep learning: machine intelligence approach for drug discovery.Molecular diversity · 2021Review
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- Ubiquitination Regulators Discovered by Virtual Screening for the Treatment of Cancer.Frontiers in cell and developmental biology · 2021Review
- Discovery of novel L-type voltage-gated calcium channel blockers and application for the prevention of inflammation and angiogenesis.Journal of neuroinflammation · 2020Article
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- Novel sulphonamide benzoquinazolinones as dual EGFR/HER2 inhibitors, apoptosis inducers and radiosensitizers.Journal of enzyme inhibition and medicinal chemistry · 2019Article
- Bioassay Directed Isolation, Biological Evaluation and in Silico Studies of New Isolates fromAntioxidants (Basel, Switzerland) · 2019Article
- Inhibition of Oncogenic Kinases: An In Vitro Validated Computational Approach Identified Potential Multi-Target Anticancer Compounds.Biomolecules · 2019Article
- In silico and in vivo characterization of cabralealactone, solasodin and salvadorin in a rat model: potential anti-inflammatory agents.Drug design, development and therapy · 2018Article
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4 authors.
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Abstract
Breast cancer is characterized by an uncontrolled growth of cells in breast tissue. Genes that foster cell growth in breast cells are overexpressed, giving rise to breast tumors. The identification of effective inhibitors represents a rational chemopreventive strategy. The current in silico study provides a pharmacoinformatic approach for the identification of active compounds against a co-chaperone HSP90 and the human epidermal growth factor receptors EGFR and HER2/neu receptor. The elevated levels of expression of these target proteins have been documented in breast cancer. The utilization of drug-likeness filters helped to evaluate the pharmacological activity of potential lead compounds. Those fulfilling this criterion were subjected to energy minimization for 1000 steepest descent steps at a root means square gradient of 0.02 with an Amber ff12SB force field. Based on molecular docking results and binding interaction analysis, this study represents five chemical compounds (S-258282355, S-258012947, S-259417539, S-258002927, and S-259411474) that indicate high binding energies that range between -8.7 to -10.3 kcal/mol. With high cytochrome P inhibitory promiscuity activity, these multi-targeted potential hits portray not only good physiochemical interactions but also an excellent profile of absorption, distribution, metabolism, excretion, and toxicity, which hypothesizes that these compounds can be developed as anticancer drugs in the near future.
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