دورية أكاديمية
Discovery and characterization of novel FGFR1 inhibitors in triple-negative breast cancer via hybrid virtual screening and molecular dynamics simulations.
| العنوان: | Discovery and characterization of novel FGFR1 inhibitors in triple-negative breast cancer via hybrid virtual screening and molecular dynamics simulations. |
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| المؤلفون: | Wang Y; Key Laboratory of Novel Targets and Drug Study for Neural Repair of Zhejiang Province, School of Medicine, Hangzhou City University, Hangzhou 310015, China; Hangzhou Institute of Innovative Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, China., Shen Z; Hangzhou Institute of Innovative Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, China., Chen R; Hangzhou Institute of Innovative Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, China., Chi X; Affiliated Yongkang First People's Hospital and School of Pharmacy, Hangzhou Medical College, Hangzhou 310014, Zhejiang, China., Li W; Key Laboratory of Novel Targets and Drug Study for Neural Repair of Zhejiang Province, School of Medicine, Hangzhou City University, Hangzhou 310015, China., Xu D; Department of Pharmacy, Second Affiliated Hospital, Zhejiang University School of Medicine, Hangzhou, Zhejiang, China., Lu Y; Department of Pharmacy, Second Affiliated Hospital, Zhejiang University School of Medicine, Hangzhou, Zhejiang, China., Ding J; School of Food Science and Technology, Jiangnan University, Wuxi 214122, China., Dong X; Hangzhou Institute of Innovative Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, China. Electronic address: dongxw@zju.edu.cn., Zheng X; Key Laboratory of Novel Targets and Drug Study for Neural Repair of Zhejiang Province, School of Medicine, Hangzhou City University, Hangzhou 310015, China. Electronic address: zhengxl@hzcu.edu.cn. |
| المصدر: | Bioorganic chemistry [Bioorg Chem] 2024 Sep; Vol. 150, pp. 107553. Date of Electronic Publication: 2024 Jun 10. |
| نوع المنشور: | Journal Article |
| اللغة: | English |
| بيانات الدورية: | Publisher: Elsevier Country of Publication: United States NLM ID: 1303703 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1090-2120 (Electronic) Linking ISSN: 00452068 NLM ISO Abbreviation: Bioorg Chem Subsets: MEDLINE |
| أسماء مطبوعة: | Publication: Amsterdam : Elsevier Original Publication: New York, London, Academic Press. |
| مواضيع طبية MeSH: | Receptor, Fibroblast Growth Factor, Type 1*/antagonists & inhibitors , Receptor, Fibroblast Growth Factor, Type 1*/metabolism , Triple Negative Breast Neoplasms*/drug therapy , Triple Negative Breast Neoplasms*/pathology , Triple Negative Breast Neoplasms*/metabolism , Molecular Dynamics Simulation* , Antineoplastic Agents*/pharmacology , Antineoplastic Agents*/chemistry , Antineoplastic Agents*/chemical synthesis , Drug Screening Assays, Antitumor* , Dose-Response Relationship, Drug* , Protein Kinase Inhibitors*/chemistry , Protein Kinase Inhibitors*/pharmacology , Protein Kinase Inhibitors*/chemical synthesis , Cell Proliferation*/drug effects, Humans ; Structure-Activity Relationship ; Molecular Structure ; Drug Discovery ; Cell Movement/drug effects ; Molecular Docking Simulation ; Cell Line, Tumor ; Drug Evaluation, Preclinical |
| مستخلص: | The overexpression of FGFR1 is thought to significantly contribute to the progression of triple-negative breast cancer (TNBC), impacting aspects such as tumorigenesis, growth, metastasis, and drug resistance. Consequently, the pursuit of effective inhibitors for FGFR1 is a key area of research interest. In response to this need, our study developed a hybrid virtual screening method. Utilizing KarmaDock, an innovative algorithm that blends deep learning with molecular docking, alongside Schrödinger's Residue Scanning. This strategy led us to identify compound 6, which demonstrated promising FGFR1 inhibitory activity, evidenced by an IC Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper. (Copyright © 2024 Elsevier Inc. All rights reserved.) |
| فهرسة مساهمة: | Keywords: FGFR1; Hybrid virtual screening; KarmaDock; Residue scanning; TNBC |
| المشرفين على المادة: | EC 2.7.10.1 (Receptor, Fibroblast Growth Factor, Type 1) EC 2.7.10.1 (FGFR1 protein, human) 0 (Antineoplastic Agents) 0 (Protein Kinase Inhibitors) |
| تواريخ الأحداث: | Date Created: 20240620 Date Completed: 20240719 Latest Revision: 20240724 |
| رمز التحديث: | 20240725 |
| DOI: | 10.1016/j.bioorg.2024.107553 |
| PMID: | 38901279 |
| قاعدة البيانات: | MEDLINE |
Full Text Finder | تدمد: | 1090-2120 |
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| DOI: | 10.1016/j.bioorg.2024.107553 |