PMID- 22943296
OWN - NLM
STAT- MEDLINE
DCOM- 20130124
LR  - 20211021
IS  - 1476-511X (Electronic)
IS  - 1476-511X (Linking)
VI  - 11
DP  - 2012 Sep 4
TI  - Agonistic effect of polyunsaturated fatty acids (PUFAs) and its metabolites on 
      brain-derived neurotrophic factor (BDNF) through molecular docking simulation.
PG  - 109
LID - 10.1186/1476-511X-11-109 [doi]
AB  - BACKGROUND: Brain-derived neurotrophic factor (BDNF) is a potent neurotrophic 
      factor that is implicated in the regulation of food intake and body weight. 
      Polyunsaturated fatty acids (PUFAs) localised in cell membranes have been shown 
      to alter the levels of BDNF in the brain, suggesting that PUFAs and BDNF could 
      have physical interaction with each other. To decipher the molecular mechanism 
      through which PUFAs modulates BDNF's activity, molecular docking was performed 
      for BDNF with PUFAs and its metabolites, with 4-Methyl Catechol as a control. 
      RESULTS: Inferring from molecular docking studies, lipoxin A4 (LXA4), and a known 
      anti-inflammatory bioactive metabolite derived from PUFAs, with a binding energy 
      of -3.98 Kcal/mol and dissociation constant of 1.2 mM showed highest binding 
      affinity for BDNF in comparison to other PUFAs and metabolites considered in the 
      study. Further, the residues Lys 18, Thr 20, Ala 21, Val 22, Phe 46, Glu 48, Lys 
      50, Lys 58, Thr 75, Gln 77, Arg 97 and Ile 98 form hot point motif, which on 
      interaction enhances BDNF's function. CONCLUSION: These results suggest that 
      PUFAs and their metabolites especially, LXA4, modulate insulin resistance by 
      establishing a physical interaction with BDNF. Similar interaction(s) was noted 
      between BDNF and resolvins and protectins but were of lesser intensity compared 
      to LXA4.
FAU - Vetrivel, Umashankar
AU  - Vetrivel U
AD  - Department of Bioinformatics, Vision Research Foundation, Chennai 600006, India.
FAU - Ravichandran, Sathya Baarathi
AU  - Ravichandran SB
FAU - Kuppan, Kaviarasan
AU  - Kuppan K
FAU - Mohanlal, Jithu
AU  - Mohanlal J
FAU - Das, Undurti Narasimha
AU  - Das UN
FAU - Narayanasamy, Angayarkanni
AU  - Narayanasamy A
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20120904
PL  - England
TA  - Lipids Health Dis
JT  - Lipids in health and disease
JID - 101147696
RN  - 0 (Brain-Derived Neurotrophic Factor)
RN  - 0 (Catechols)
RN  - 0 (Fatty Acids, Unsaturated)
RN  - 12GLI7JGB3 (4-methylcatechol)
SB  - IM
MH  - Amino Acid Motifs
MH  - Brain-Derived Neurotrophic Factor/agonists/*chemistry
MH  - Catechols/chemistry
MH  - Fatty Acids, Unsaturated/*chemistry
MH  - Humans
MH  - Hydrogen Bonding
MH  - *Molecular Docking Simulation
MH  - Protein Binding
MH  - Protein Stability
MH  - Protein Structure, Tertiary
MH  - Thermodynamics
PMC - PMC3477081
EDAT- 2012/09/05 06:00
MHDA- 2013/01/25 06:00
PMCR- 2012/09/04
CRDT- 2012/09/05 06:00
PHST- 2012/07/24 00:00 [received]
PHST- 2012/08/27 00:00 [accepted]
PHST- 2012/09/05 06:00 [entrez]
PHST- 2012/09/05 06:00 [pubmed]
PHST- 2013/01/25 06:00 [medline]
PHST- 2012/09/04 00:00 [pmc-release]
AID - 1476-511X-11-109 [pii]
AID - 10.1186/1476-511X-11-109 [doi]
PST - epublish
SO  - Lipids Health Dis. 2012 Sep 4;11:109. doi: 10.1186/1476-511X-11-109.