Exploring the Binding Interaction Mechanism of Taxol in β-Tubulin and Bovine Serum Albumin: A Biophysical Approach

In this present study on understanding the taxol (PTX) binding interaction mechanism in both the β-tubulin and bovine serum albumin (BSA) molecule, various optical spectroscopy and computational techniques were used. The fluorescence steady-state emission spectroscopy result suggests that there is a static quenching mechanism of the PTX drug in both β-tubulin and BSA, and further time-resolved emission spectroscopy studies confirm that the quenching mechanism exists. The excitation-emission matrix (EEM), Fourier transform infrared, and resonance light scattering spectra (FT-IR) confirm that there are structural changes in both the BSA and β-tubulin molecule during the binding process of PTX. The molecular docking studies revealed the PTX binding information in BSA, β-tubulin, and modeled β-tubulin and the best binding pose to further subject the molecular dynamics simulation, and this study confirms the stability of PTX in the protein complex during the simulation. Density functional theory (DFT) calculations were performed between the free PTX drug and PTX drug (single point) in the protein molecule active site region to understand the internal stability. © 2019 American Chemical Society.

Authors
Karthikeyan S. 1, 2 , Bharanidharan G.1 , Ragavan S.3 , Kandasamy S.4 , Chinnathambi S.5 , Udayakumar K.6 , Mangaiyarkarasi R.1 , Suganya R.1 , Aruna P.1 , Ganesan S.1
Publisher
American Chemical Society
Number of issue
2
Language
English
Pages
669-681
Status
Published
Volume
16
Year
2019
Organizations
  • 1 Department of Medical Physics, Anna University, Chennai, 600 025, India
  • 2 Department of Organic Chemistry, Science Faculty, Peoples' Friendship, University of Russia, RUDN University, Mikluho Maklaya St. 6, Moscow, 117198, Russian Federation
  • 3 Centre of Advanced Study in Crystallography and Biophysics, University of Madras, Chennai, 600 025, India
  • 4 Department of Physics, Periyar University, Salem, 636 011, India
  • 5 International Center for Young Scientists, National Institute for Materials Science (NIMS), 1-2-1 Sengen, Tsukuba, Ibaraki, 305-0047, Japan
  • 6 University of Montreal, Saint-Justine Hospital University Center, 3175 Cote Sainte-Catherine, Montreal, QC H3T1C5, Canada
Keywords
bovine serum albumin; density functional theory calculations; molecular dynamics; paclitaxel; time-resolved emission spectroscopy; β-tubulin
Date of creation
19.07.2019
Date of change
19.07.2019
Short link
https://repository.rudn.ru/en/records/article/record/38505/
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