دورية أكاديمية
أعرض في EDS

Theoretical and experimental study of polycyclic aromatic compounds as β-tubulin inhibitors.

التفاصيل البيبلوغرافية
العنوان: Theoretical and experimental study of polycyclic aromatic compounds as β-tubulin inhibitors.
المؤلفون: Olazarán FE; Facultad de Ciencias Químicas. Av. Universidad s/n, Ciudad Universitaria, San Nicolás de los Garza, Universidad Autónoma de Nuevo León, San Nicolás de los Garza, Nuevo León, 64451, México., García-Pérez CA; Centro de Biotecnología Genómica, Instituto Politécnico Nacional, Boulevard del Maestro, s/n, Esq. Elías Piña, Reynosa, Tamualipas, Mexico, 88710., Bandyopadhyay D; Department of Chemistry, The University of Texas Rio Grande Valley, 1201 West University Drive, Edinburg, TX, 78539, USA., Balderas-Rentería I; Facultad de Ciencias Químicas. Av. Universidad s/n, Ciudad Universitaria, San Nicolás de los Garza, Universidad Autónoma de Nuevo León, San Nicolás de los Garza, Nuevo León, 64451, México., Reyes-Figueroa AD; Centro de Investigación y de Estudios Avanzados del Instituto Politecnico Nacional, Unidad Monterrey, Apodaca, Nuevo León, 66600, México., Henschke L; Department of Biology, University of Konstanz, Universitätsstraβe 10, 78457, Konstanz, Germany., Rivera G; Centro de Biotecnología Genómica, Instituto Politécnico Nacional, Boulevard del Maestro, s/n, Esq. Elías Piña, Reynosa, Tamualipas, Mexico, 88710. gildardors@hotmail.com.
المصدر: Journal of molecular modeling [J Mol Model] 2017 Mar; Vol. 23 (3), pp. 85. Date of Electronic Publication: 2017 Feb 18.
نوع المنشور: Journal Article
اللغة: English
بيانات الدورية: Publisher: Springer Country of Publication: Germany NLM ID: 9806569 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 0948-5023 (Electronic) Linking ISSN: 09485023 NLM ISO Abbreviation: J Mol Model Subsets: MEDLINE
أسماء مطبوعة: Original Publication: Berlin : Springer, c1996-
مواضيع طبية MeSH: Structure-Activity Relationship*, Polycyclic Aromatic Hydrocarbons/*chemistry , Tubulin/*chemistry , Tubulin Modulators/*chemistry, Binding Sites ; Colchicine/chemistry ; HeLa Cells ; Humans ; Ligands ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Neoplasms/drug therapy ; Neoplasms/genetics ; Small Molecule Libraries ; User-Computer Interface
مستخلص: In this work, through a docking analysis of compounds from the ZINC chemical library on human β-tubulin using high performance computer cluster, we report new polycyclic aromatic compounds that bind with high energy on the colchicine binding site of β-tubulin, suggesting three new key amino acids. However, molecular dynamic analysis showed low stability in the interaction between ligand and receptor. Results were confirmed experimentally in in vitro and in vivo models that suggest that molecular dynamics simulation is the best option to find new potential β-tubulin inhibitors. Graphical abstract Bennett's acceptance ratio (BAR) method.
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فهرسة مساهمة: Keywords: Anticancer; Colchicine; Inhibitors; Virtual screening; β-Tubulin
المشرفين على المادة: 0 (Ligands)
0 (Polycyclic Aromatic Hydrocarbons)
0 (Small Molecule Libraries)
0 (Tubulin)
0 (Tubulin Modulators)
SML2Y3J35T (Colchicine)
تواريخ الأحداث: Date Created: 20170220 Date Completed: 20180914 Latest Revision: 20181113
رمز التحديث: 20231215
DOI: 10.1007/s00894-017-3256-5
PMID: 28214932
قاعدة البيانات: MEDLINE
الوصف
تدمد:0948-5023
DOI:10.1007/s00894-017-3256-5