Protein-surfactant interactions: A multitechnique approach on the effect of Co-solvents over bovine serum albumin (BSA)-cetyl pyridinium chloride (CPC) system

Vivek Sharma, Osvaldo Yañez, César Zúñiga, Ashish Kumar, Gurpinder Singh, Plinio Cantero-López

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

In this work, thermodynamic parameters of micellization and binding of protein with surfactant in presence of co-solvents were derived using experimental and theoretical methods. Multi Ligand Simultaneous Docking (MLSD) was done with 8 pocket sites of BSA and BP3 behaved as the best binding site for CPC + Glycerol and CPC + DMSO. Finally, quantum chemistry calculations showed that the main intermolecular interactions between the (CPC + Glycerol)-BSA and (CPC + DMSO)-BSA were mainly governed by hydrogen bonding and van der Waals forces, promoting micelle formation and allowing the supramolecular assemblies. The theoretical calculations are in good agreement with the experimental results.

Original languageEnglish
Article number137349
JournalChemical Physics Letters
Volume747
DOIs
Publication statusPublished - 16 May 2020

Keywords

  • Fluorescence
  • Ligand simultaneous docking
  • Non-covalent index
  • Protein stability
  • Protein-surfactant interactions

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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