دورية أكاديمية
Identification of novel αβ-tubulin modulators with antiproliferative activity directed to cancer therapy using ligand and structure-based virtual screening.
العنوان: | Identification of novel αβ-tubulin modulators with antiproliferative activity directed to cancer therapy using ligand and structure-based virtual screening. |
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المؤلفون: | Federico LB; Computational Laboratory of Pharmaceutical Chemistry, School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo, Av. do Café, s/n, Ribeirão Preto, SP 14040-903, Brazil. Electronic address: lbfederico@usp.br., Silva GM; Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, 14040-901 Ribeirão Preto, SP, Brazil., de Fraga Dias A; Graduate Program in Biological Sciences: Biochemistry, Institute of Health Sciences, Federal University of Rio Grande do Sul, Av. Ramiro Barcelos, 2600-Anexo, Porto Alegre, RS 90035-003, Brazil., Figueiró F; Graduate Program in Biological Sciences: Biochemistry, Institute of Health Sciences, Federal University of Rio Grande do Sul, Av. Ramiro Barcelos, 2600-Anexo, Porto Alegre, RS 90035-003, Brazil; Department of Biochemistry, Institute of Health Sciences, Federal University of Rio Grande do Sul, Av. Ramiro Barcelos, 2600-Anexo, Porto Alegre, RS 90035-003, Brazil., Battastini AMO; Graduate Program in Biological Sciences: Biochemistry, Institute of Health Sciences, Federal University of Rio Grande do Sul, Av. Ramiro Barcelos, 2600-Anexo, Porto Alegre, RS 90035-003, Brazil., Dos Santos CBR; Laboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences, Federal University of Amapá, Macapá, AP 68902-280, Brazil., Costa LT; MolMod-CS, Institute of Chemistry, Federal Fluminense University, Outeiro de São João Batista, Niterói, Rio de Janeiro, Brazil., Rosa JMC; Department of Pharmaceutical and Organic Chemistry, Faculty of Pharmacy, Institute of Biosanitary Research ibs. GRANADA, University of Granada, 18071, Spain., de Paula da Silva CHT; Computational Laboratory of Pharmaceutical Chemistry, School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo, Av. do Café, s/n, Ribeirão Preto, SP 14040-903, Brazil; Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, 14040-901 Ribeirão Preto, SP, Brazil. |
المصدر: | International journal of biological macromolecules [Int J Biol Macromol] 2020 Dec 15; Vol. 165 (Pt B), pp. 3040-3050. Date of Electronic Publication: 2020 Oct 22. |
نوع المنشور: | Journal Article |
اللغة: | English |
بيانات الدورية: | Publisher: Elsevier Country of Publication: Netherlands NLM ID: 7909578 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1879-0003 (Electronic) Linking ISSN: 01418130 NLM ISO Abbreviation: Int J Biol Macromol Subsets: MEDLINE |
أسماء مطبوعة: | Publication: Amsterdam : Elsevier Original Publication: Guildford, Eng., IPC Science and Technology Press. |
مواضيع طبية MeSH: | Antineoplastic Agents/*pharmacology , Neoplasms/*metabolism , Tubulin/*metabolism , Tubulin Modulators/*pharmacology, Antineoplastic Agents/chemistry ; Binding Sites ; Cell Line, Tumor ; Cell Proliferation/drug effects ; Cell Survival/drug effects ; Colchicine/metabolism ; Computer Simulation ; Drug Screening Assays, Antitumor ; Hep G2 Cells ; Humans ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Neoplasms/drug therapy ; Structure-Activity Relationship ; Tubulin/chemistry ; Tubulin Modulators/chemistry |
مستخلص: | Among several strategies related to cancer therapy targeting the modulation of αβ-tubulin has shown encouraging findings, more specifically when this is achieved by inhibitors located at the colchicine binding site. In this work, we aim to fish new αβ-tubulin modulators through a diverse and rational VS study, and thus, exhibiting the development of two VS pipelines. This allowed us to identify two compounds 5 and 9 that showed IC Competing Interests: Declaration of competing interest All authors declare no conflict of interest. (Copyright © 2020 Elsevier B.V. All rights reserved.) |
فهرسة مساهمة: | Keywords: ADME/Tox; Antiproliferative activity; Cancer; Docking; Ligand-based drug design; Tubulin modulators; Virtual screening |
المشرفين على المادة: | 0 (Antineoplastic Agents) 0 (Tubulin) 0 (Tubulin Modulators) SML2Y3J35T (Colchicine) |
تواريخ الأحداث: | Date Created: 20210319 Date Completed: 20210727 Latest Revision: 20210727 |
رمز التحديث: | 20221213 |
DOI: | 10.1016/j.ijbiomac.2020.10.136 |
PMID: | 33736292 |
قاعدة البيانات: | MEDLINE |
تدمد: | 1879-0003 |
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DOI: | 10.1016/j.ijbiomac.2020.10.136 |