Curcumin Can Bind and Interact with CRP: An in silico Study

Neda Shakour, Ricardo Cabezas, Janneth González Santos, George E. Barreto, Tannaz Jamialahmadi, Farzin Hadizadeh, Amirhossein Sahebkar

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

Abstract

Curcuminis a polyphenol with anti-inflammatory and antioxidative properties, found primarily in turmeric, a flowering plant of the ginger family. Among its numerous medical uses, curcumin has been used in the management of metabolic syndrome, and inflammatory conditions such as artrhritis, anxiety and hyperlipidemia. In this paper, we used molecular docking tools to assess the affinity of four curcumin derivatives (Curcumin, Cyclocurcumin, Demethoxycurcumin, Bisdemethoxycurcumin) as well as the endogenous ligand phosphorylcholine to C-reactive protein (CRP), a sensitive marker of systemic inflammation. Our results showed that curcumin interacts through H bond with CRP at GLN 150 and ASP 140. Similar H bond interactions were found for each of the four curcumin derivatives with CRP. Moreover, a molecular dynamic simulation were performed to further establish the interaction between CRP and the ligands in atomic details using the Nanoscale Molecular Dynamics (NAMD) and CHARMM27 force field. Importantly, our results suggest the possible interaction between curcumin and curcurmin related molecules with CRP, thus showing an important regulatory function with plausible applications in inflammatory and oxidative processes in diseases.

Original languageEnglish
Title of host publicationAdvances in Experimental Medicine and Biology
PublisherSpringer
Pages91-100
Number of pages10
DOIs
Publication statusPublished - 2021

Publication series

NameAdvances in Experimental Medicine and Biology
Volume1308
ISSN (Print)0065-2598
ISSN (Electronic)2214-8019

Keywords

  • C-reactive protein
  • Curcumin
  • Curcumin derivatives
  • Molecular docking
  • Molecular dynamic simulation

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