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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.
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.