High-affinity selective inhibitor against phospholipase A2 (PLA2): a computational study.

Phospholipase A2 (PLA2) is the most abundant protein found in snake venom. PLA2 induces a variety of pharmacological effects such as neurotoxicity, myotoxicity and cardiotoxicity as well as anticoagulant, hemolytic, anti-platelet, hypertensive, hemorrhagic and edema inducing effects. In this study, the three dimensional structure of PLA2 of Naja sputatrix (Malayan spitting cobra) was modeled by I-TASSER, SWISS-MODEL, PRIME and MODELLER programs.

Identification of potent inhibitors against snake venom metalloproteinase (SVMP) using molecular docking and molecular dynamics studies.

Snake venom metalloproteinase (SVMP) (Echis coloratus (Carpet viper) is a multifunctional enzyme that is involved in producing several symptoms that follow a snakebite, such as severe local hemorrhage, nervous system effects and tissue necrosis. Because the three-dimensional (3D) structure of SVMP is not known, models were constructed, and the best model was selected based on its stereo-chemical quality. The stability of the modeled protein was analyzed through molecular dynamics (MD) simulation studies.

Tackling multiple antibiotic resistance in enteropathogenic Escherichia coli (EPEC) clinical isolates: a diarylheptanoid from Alpinia officinarum shows promising antibacterial and immunomodulatory activity against EPEC and its lipopolysaccharide-induced inflammation.

Antibiotic treatment for infectious diseases commonly leads to host inflammatory responses. Molecules with bifunctional antibacterial and anti-inflammatory properties could provide a solution for such clinical manifestations. Here we report such bifunctional activity for a diarylheptanoid (5-hydroxy-7-(4''-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone) isolated from Alpinia officinarum, a medicinal plant belonging to the Zingiberaceae family, against enteropathogenic Escherichia coli (EPEC).