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

被引：3

作者：

Olazaran, Fabian E. ^{[1
]}

Garcia-Perez, Carlos A. ^{[2
]}

Bandyopadhyay, Debasish ^{[3
]}

Balderas-Renteria, Isaias ^{[1
]}

Reyes-Figueroa, Angel D. ^{[4
]}

Henschke, Lars ^{[5
]}

Rivera, Gildardo ^{[2
]}

机构：

[1] Univ Autonoma Nuevo Leon, Fac Ciencias Quim, Ave Univ S-N,Ciudad Univ, San Nicolas De Los Garza, Nuevo Leon, Mexico

[2] Inst Politecn Nacl, Ctr Biotecnol Genom, Blvd Maestro S-N, Reynosa 88710, Tamualipas, Mexico

[3] Univ Texas Rio Grande Valley, Dept Chem, 1201 West Univ Dr, Edinburg, TX 78539 USA

[4] Inst Politecn Nacl, Ctr Invest & Estudios Avanzados, Unidad Monterrey, Apodaca 66600, Nuevo Leon, Mexico

[5] Univ Konstanz, Dept Biol, Univ Str 10, D-78457 Constance, Germany

来源：

JOURNAL OF MOLECULAR MODELING | 2017年 / 23卷 / 03期

关键词：

Virtual screening; Inhibitors; beta-Tubulin; Anticancer; Colchicine; MOLECULAR DOCKING; LACTAM ANALOG; BINDING; IDENTIFICATION; COLCHICINE; COMBRETASTATIN-A4; VISUALIZATION; CONFORMATION; PREDICTION; INSIGHT;

D O I：

10.1007/s00894-017-3256-5

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

In this work, through a docking analysis of compounds from the ZINC chemical library on human beta-tubulin using high performance computer cluster, we report new polycyclic aromatic compounds that bind with high energy on the colchicine binding site of beta-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 beta-tubulin inhibitors.

引用

页数：10

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