Ändra sökning
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annat format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annat språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
Conformers, properties, and docking mechanism of the anticancer drug docetaxel: DFT and molecular dynamics studies
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi. University of Science and Technology of China, Hefei, Anhui, China.
Visa övriga samt affilieringar
2018 (Engelska)Ingår i: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987X, Vol. 39, nr 15, s. 889-900Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

The conformational structures and properties of the anticancer drug docetaxel (DTX) are studied theoretically. A total of 3888 trial structures were initially generated by all combinations of internal single-bond rotamers and screened with the B3LYP/3-21G* method. A total of 31 unique conformers were further optimized at the B3LYP/6-311G* method. Their relative energies, dipole moments, rotational constants, and harmonic vibrational frequencies were predicted. Single-point relative energies were then determined at the M06-L/6-311G(2df,p) level. The UV spectrum of the lowest-lying DTX conformer in methanol was investigated with the TD-CAM-B3LYP/6-311 + G(2df,p) method. The 31 unique DTX structures are mainly docked at three different sites within β-tubulin. Based on the results of molecular docking and double-float MD simulations, the lowest-lying DTX conformer consistently exhibits good docking performance with β-tubulin. We identified the residues LYS299, ARG215, GLN294, LEU275, THR216, GLU290, PRO274, and THR276 on β-tubulin as active sites forming a binding pocket responsible for locking DTX within β-tubulin to make the combination more stable. The RMSD values show that the predicted complexes are favorable, and the SASA analysis shows that the hydrophilic properties of DTX are better than paclitaxel.

Ort, förlag, år, upplaga, sidor
John Wiley & Sons, 2018. Vol. 39, nr 15, s. 889-900
Nyckelord [en]
active sites, anticancer drug docetaxel, conformational analysis, spectral properties, theoretical simulations
Nationell ämneskategori
Kemi
Identifikatorer
URN: urn:nbn:se:kth:diva-227549DOI: 10.1002/jcc.25165ISI: 000430178400003PubMedID: 29330902Scopus ID: 2-s2.0-85045520916OAI: oai:DiVA.org:kth-227549DiVA, id: diva2:1206520
Anmärkning

QC 20180517

Tillgänglig från: 2018-05-17 Skapad: 2018-05-17 Senast uppdaterad: 2018-05-17Bibliografiskt granskad

Open Access i DiVA

Fulltext saknas i DiVA

Övriga länkar

Förlagets fulltextPubMedScopus

Personposter BETA

Song, Ce

Sök vidare i DiVA

Av författaren/redaktören
Song, Ce
Av organisationen
Teoretisk kemi och biologi
I samma tidskrift
Journal of Computational Chemistry
Kemi

Sök vidare utanför DiVA

GoogleGoogle Scholar

doi
pubmed
urn-nbn

Altmetricpoäng

doi
pubmed
urn-nbn
Totalt: 19 träffar
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annat format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annat språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf