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Binding modes of ca...
Binding modes of cabazitaxel with the different human beta-tubulin isotypes : DFT and MD studies
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- Zhu, Lijuan (author)
- Tianjin Med Univ, Sch Biomed Engn & Technol, 22 Qixiangtai Rd, Tianjin 300070, Peoples R China.
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- Zhang, Chao (author)
- Tianjin Med Univ, Sch Biomed Engn & Technol, 22 Qixiangtai Rd, Tianjin 300070, Peoples R China.
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- Lu, Xudong (author)
- Tianjin Med Univ, Sch Biomed Engn & Technol, 22 Qixiangtai Rd, Tianjin 300070, Peoples R China.
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- Song, Ce (author)
- KTH,Teoretisk kemi och biologi,Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China.
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- Wang, Cuihong (author)
- Tianjin Chengjian Univ, Sch Sci, 26 Jinjing Rd, Tianjin 300384, Peoples R China.
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- Zhang, Meiling (author)
- Tianjin Med Univ, Sch Biomed Engn & Technol, 22 Qixiangtai Rd, Tianjin 300070, Peoples R China.
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- Xie, Yaoming (author)
- Univ Georgia, Ctr Computat Quantum Chem, Athens, GA 30602 USA.
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- Schaefer, Henry F., III (author)
- Univ Georgia, Ctr Computat Quantum Chem, Athens, GA 30602 USA.
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Tianjin Med Univ, Sch Biomed Engn & Technol, 22 Qixiangtai Rd, Tianjin 300070, Peoples R China Teoretisk kemi och biologi (creator_code:org_t)
- 2020-05-30
- 2020
- English.
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In: Journal of Molecular Modeling. - : Springer Science and Business Media LLC. - 1610-2940 .- 0948-5023. ; 26:6
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- Taxanes (paclitaxel, docetaxel, cabazitaxel) are anticancer drugs as microtubule inhibitors. Following our previous studies on paclitaxel and docetaxel, in this work, we examine cabazitaxel and compare these three taxenes. The binding interaction of three taxanes with various beta-tubulin isotypes is studied by homology modeling, molecular docking, and molecular dynamics simulations. The results show that the effects of docetaxel on beta I-tubulin (- 29.5 kcal/mol) and of paclitaxel on beta IIa-tubulin (- 25.5 kcal/mol) are much stronger than their effects on beta III-tubulin (- 17.8 kcal/mol and - 8.6 kcal/mol, respectively). However, the effect of cabazitaxel on beta III-tubulin (- 23.0 kcal/mol) is comparable with that on beta I-tubulin (- 24.0 kcal/mol) and beta IIa-tubulin (- 25.9 kcal/mol), consistent with the fact that overexpression of beta III-tubulin increases the drug resistance to paclitaxel and docetaxel, but has little influence for cabazitaxel. This theoretical research supports the use of cabazitaxel for patients who are resistant to the action of paclitaxel and docetaxel.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Keyword
- Cabazitaxel
- beta-Tubulin isotypes
- Taxenes
- DFT methods
- MD simulations
- Drug resistance
Publication and Content Type
- ref (subject category)
- art (subject category)
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