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OJBTM
Online Journal of Bioinformatics©
Volume
22 (2): 62-69, 2021.
Molecular docking curcumin
analogs with phospholipase A2
Dileep KV, Tintu George and Sadasivan C.
Department of
Biotechnology and Microbiology, Kannur University, Thalassery
Campus, Palayad P O,
Kerala – 670661, India.
ABSTRACT
Dileep KV, George T, Sadasivan C., Molecular
docking curcumin analogs with phospholipase A2 Onl
J Bioinform., 22 (2): 62-69, 2021. Phospholipase A2
hydrolyses membrane phospholipids to release arachidonic acid substrate to form
inflammatory prostaglandins and leucotrines. Binding
of substrate to phospholipase A2 occurs through hydrophobic channel
and blocking it inhibits activity and inflammation. We developed In silico binding model from 28 curcumin analogs with PLA2
by molecular modeling and docking. Porcine pancreatic PLA2 crystal
structure was found in PDB ID 3HSW receptor for docking simulation with Glide.
For energy minimization cut off 0.30Å generating PHE 5, ARG 6, ILE 9, LEU 19,
PHE 22, ASN 23, TYR 28, GLY 30, GLY 32, ASP 49 and TYR 69 5Å from centroids of
crystallographic ligand. Binding for 15 natural and 13 synthetic
curcumins ligands from PubChem or manually drawn by Marvin Sketch. Lowest
energy docking was determined by CFF force field with cut off glide score for
curcumin-PLA2 complex. We found natural rosmarinic
acid and tetrahydrocurcumin and synthetic dihydrocurucmin or hexahydrocurcumin
bound more efficiently that curcumin per
se.
Keywords: Phospholipase A2,
Curcumin, Anti-inflammatory, Crystal structure, Virtual Screening.
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