Nitric oxide is a signaling molecule. Known as endothelium derived relaxing factor is biosynthesized from l-arginine, oxygen, and nicotinamide adenine dinucleotide phosphate by nitric oxide synthase enzymes. Inhibitors of nitric oxide synthase are thought as neuroprotective agents in traumatic brain injuries. Second derivative data from literature on a series of Inula ssp. compounds with inhibitory activity on nitric oxide production were retrieved. Data were used for further research of nitric oxide synthase inhibitors. Computational strategies were used in order to bring together a hypothesis, further used in screening for pharmacologically active compounds with potential NO production inhibitory ability. A series of compounds resulted classified after docking energies and some drug like pharmacological filters. rnNOS ligands interactions are described. Acceptor groups and carbonyl groups seems to be crucial in inhibiting nNOS.

Keywords : Nitric oxide inhibition, nitric oxide synthase, blood brain barrier.