TY - CHAP
T1 - Curcumin Can Bind and Interact with CRP
T2 - An in silico Study
AU - Shakour, Neda
AU - Cabezas, Ricardo
AU - Santos, Janneth González
AU - Barreto, George E.
AU - Jamialahmadi, Tannaz
AU - Hadizadeh, Farzin
AU - Sahebkar, Amirhossein
N1 - Publisher Copyright:
© 2021, Springer Nature Switzerland AG.
PY - 2021
Y1 - 2021
N2 - 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.
AB - 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.
KW - C-reactive protein
KW - Curcumin
KW - Curcumin derivatives
KW - Molecular docking
KW - Molecular dynamic simulation
UR - http://www.scopus.com/inward/record.url?scp=85104410616&partnerID=8YFLogxK
U2 - 10.1007/978-3-030-64872-5_7
DO - 10.1007/978-3-030-64872-5_7
M3 - Chapter
C2 - 33861438
AN - SCOPUS:85104410616
T3 - Advances in Experimental Medicine and Biology
SP - 91
EP - 100
BT - Advances in Experimental Medicine and Biology
PB - Springer
ER -