title: Pyrazolo[3,4-d]pyrimidines as inhibitor of anti-coagulation and inflammation activities of phospholipase A 2 : insight from molecular docking studies.
abstract: Phospholipase A2 (PLA2), isolated from Daboia russelli pulchella (Russell's viper), is enzymatically active as well as induces several pharmacological disorders including neurotoxicity, myotoxicity, cardiotoxicity, anti-coagulant, hemolytic, and platelet effects. Indomethacin reduces the effects of anti-coagulant and pro-inflammatory actions of PLA2. Pyrazolo[3,4-d]pyrimidines constitute a class of naturally occurring fused uracils that posses diverse biological activities. The in-silico docking studies of nine pyrazolo[3,4-d]pyrimidine molecules have been carried out with the X-ray crystal structure of Russell's viper PLA2 (PDB ID: 3H1X) to predict the binding affinity, molecular recognition, and to explicate the binding modes, using AUTODOCK and GLIDE (Standard precision and Extra precision) modules, respectively. Docking results through each method make obvious that pyrazolo[3,4-d]pyrimidine molecules with trimethylene linker can bind with both anti-coagulation and enzymatic regions of PLA2.
authors.affiliation: Department of Physics, DDU Gorakhpur University, Gorakhpur, 273009, India. u_yadava@yahoo.com
authors.forename: Umesh
authors.initials: U
authors.lastname: Yadava
authors.forename: Maheshwer
authors.initials: M
authors.lastname: Singh
authors.forename: Mihir
authors.initials: M
authors.lastname: Roychoudhury
mesh_terms: D001777:Blood Coagulation; D001798:Blood Proteins / Q000737:chemistry / Q000378:metabolism* / Q000493:pharmacokinetics / Q000494:pharmacology*; D006801:Humans; D007249:Inflammation / Q000201:enzymology; D062105:Molecular Docking Simulation; D054467:Phospholipases A2 / Q000737:chemistry / Q000378:metabolism*; D011487:Protein Conformation; D011743:Pyrimidines / Q000737:chemistry / Q000378:metabolism* / Q000493:pharmacokinetics / Q000494:pharmacology*
chemical_list: D001798:Blood Proteins; C400481:PLIalpha; D011743:Pyrimidines; D054467:Phospholipases A2