Binding properties between curcumin and malarial tubulin: molecular-docking and ab initio fragment molecular orbital calculations

Chem-Bio Informatics Journal

Shintaro Ota¹  Riku Satou¹  Shougo Tomioka¹  Mitsuki Fujimori¹  Haruki Sogawa¹  Noriyuki Kurita¹  Yaroslav Blume²  Sergey Shulga²  Pavel Karpov² 

[1] Department of Computer Science and Engineering, Toyohashi University of Technology;Institute of Food Biotechnology and Genomics, National Academy of Sciences of Ukraine,

关键词: Curcumin;    クルクミン;    Tubulin;    チューブリン;    Microtubule;    微小管;    Malaria parasite;    マラリア原虫;    Inhibitor;    阻害剤;    Fragment molecular orbital;    フラグメント分子軌道;    Protein ligand interaction;    タンパク質リガンド相互作用;    Molecular docking;    分子ドッキング;    Drug resistance;    薬剤耐性;   

DOI  :  10.1273/cbij.18.44

学科分类：生物化学/生物物理

来源: Chem-Bio Informatics Society

【 摘 要 】

Curcumin can bind to tubulin and inhibit the formation of tubulin polymer, which contributes to the formation of microtubule. Binding sites of curcumin on the α- and β-tubulin heterodimer were predicted by a molecular docking study to ascertain probable causes for the observed anti-microtubule effects of curcumin. However, the specific interactions between curcumin and the tubulins have yet to be elucidated at an electronic level. We here investigated the binding properties between curcumin and α- or β-tubulin of Plasmodium falciparum, using ab initio fragment molecular orbital (FMO) calculations, in order to reveal the preferable binding sites of curcumin on these tubulins. The results were compared with those for some microtubule destabilizing drugs evaluated by the same method to confirm the efficiency of curcumin as an inhibitor to the tubulins. Our ab initio FMO calculations might provide useful information for proposing novel therapeutic agents with significant binding affinity to both the α- and β-tubulins.

【 授权许可】

CC BY