title: Molecular docking studies and anti-enzymatic activities of Thai mango seed kernel extract against snake venoms.
abstract: The ethanolic extract from seed kernels of Thai mango (MSKE) (Mangifera indica L. cv. 'Fahlun') (Anacardiaceae) and its major phenolic principle (pentagalloyl glucopyranose) exhibited dose-dependent inhibitory effects on enzymatic activities of phospholipase A(2) (PLA(2)), hyaluronidase and L-amino acid oxidase (LAAO) of Calloselasma rhodostoma (CR) and Naja naja kaouthia (NK)venoms by in vitro tests. The anti-hemorrhagic and anti-dermonecrotic activities of MSKE against both venoms were clearly supported by in vivo tests. Molecular docking studies indicated that the phenolic molecules of the MSKE could selectively bind to the active sites or their proximity, or modify conserved residues that are critical for the catalysis of PLA(2), and selectively bind to the LAAO binding pocket of both CR and NK venoms and thereby inhibit their enzymatic activities. The results imply a potential use of MSKE against snake venoms.
authors.affiliation: Department of Pharmacy, Faculty of Pharmacy, Mahidol University, Bangkok 10400, Thailand. ry_110@yahoo.com
authors.forename: Jiraporn
authors.initials: J
authors.lastname: Leanpolchareanchai
authors.forename: Pimolpan
authors.initials: P
authors.lastname: Pithayanukul
authors.forename: Rapepol
authors.initials: R
authors.lastname: Bavovada
authors.forename: Patchreenart
authors.initials: P
authors.lastname: Saparpakorn
mesh_terms: D000818:Animals; D000997:Antivenins / Q000737:chemistry / Q000378:metabolism; D003198:Computer Simulation; D004305:Dose-Response Relationship, Drug; D004791:Enzyme Inhibitors / Q000737:chemistry / Q000378:metabolism; D006801:Humans; D006821:Hyaluronoglucosaminidase / Q000037:antagonists & inhibitors; D047348:Hydrolyzable Tannins / Q000737:chemistry; D050830:L-Amino Acid Oxidase / Q000037:antagonists & inhibitors; D008297:Male; D031022:Mangifera / Q000033:anatomy & histology / Q000737:chemistry*; D051379:Mice; D008958:Models, Molecular; D015394:Molecular Structure; D010636:Phenols / Q000737:chemistry; D064801:Phospholipase A2 Inhibitors; D010936:Plant Extracts / Q000737:chemistry / Q000378:metabolism; D017434:Protein Structure, Tertiary; D051381:Rats; D017207:Rats, Sprague-Dawley; D012639:Seeds / Q000737:chemistry*; D012910:Snake Venoms / Q000201:enzymology*; D012911:Snakes; D013785:Thailand
chemical_list: D000997:Antivenins; D004791:Enzyme Inhibitors; D047348:Hydrolyzable Tannins; D010636:Phenols; D064801:Phospholipase A2 Inhibitors; D010936:Plant Extracts; D012910:Snake Venoms; D050830:L-Amino Acid Oxidase; D006821:Hyaluronoglucosaminidase