Modeling studies on phospholipase A2-inhibitor complexes.

Phospholipase A2 (PLA2) is a ubiquitous enzyme that specifically catalyzes hydrolysis of membrane phospholipids to produce lysophospholipids and free fatty acid, namely arachidonic acid, which provides substrate for eicosanoids biosynthesis. Thus, the compounds inhibiting PLA2 have been implicated as potential therapeutic agents in treatment of inflammation related diseases. Plant and marine organisms serve as sources of compounds that act as potential therapeutic agents for treatment of various diseases.

Quantitative structure-activity relationship of some pesticides.

Herbicides (benzodiazepinediones), insecticides (dioxatricyclododecenes) and larvicides (N-oxalyl derivatives of tebufenozide) have been quantitatively investigated to explore the relationship between the molecular structure and their biological activity using molecular operating environment (MOE) software. The study provides good predictive models, cross-validated by leave-out-one method (Loo). The positive contribution of the descriptor n-O (count of oxygen atom) suggests the additional oxygen atom substitution at R1 position, in addition to benzodiazepine moiety is favorable for herbicidal activity, whereas the negative contribution of y component of dipole moment (Dip(y)) indicates that electronic interactions are also crucial for the activity.