Jornal de Bioequivalência e Biodisponibilidade

Abstrato

Pharamacohophore Based Lead Optimizatıon and Molecular Docking Analysis for the Detection of Potent Inhibitor against HCRTR2 Protein

Maryam Maqbool*

Insomnia is a growing public health problem, as its prevalence is increasing day by day. It is one of the most common sleep disorders among the Asian. Every 1 out of 10 person suffering from sleeplessness have insomnia. Among all sleeping disorders about 6-10% meet the criteria for insomnia. It is highly frequent in women as compared to men. In this research work we focus on identification of potential target based drug in order to provide effective treatment from medicinal plants. In this research study ligand-based pharmacophore approach was used followed by molecular docking and virtual screening. Protox server was use for the prediction of toxicity class .Molecular properties of chemical constituent that possess anti-insomnia properties checked via Swiss ADME, ADMET property prediction tool, and Osiris property explorer tool. Ligand-based pharmacophore of four compound of Osmium basilicum was performed then screened against Zinc, Princeton and Drug bank libraries using ligand scout then compound with higher pharmacophore-fit score with CID NS_013367, NS_005529, NS_007342, NS_011378, and NS_011361. NS_011285 were selected for docking. Molecular docking was performed of desired target HCRTR2 protein with the screened compounds one by one using Autodockvena and then best pose that show best location orientation angle was selected for further study that exhibit minimum binding energy and docking results were analyzed through Pymol, and discovery studio .Compound with CID number NS_011285 possess best pose and more less binding energy -9.4 as compared to other compounds 2D structure shows the interaction of MET, VAL, LEU, PHE and ARG 2D amino acid with the mutated protein HCRTR2 and type of interactions such as Alkyl, Pi-Alkyl, Pi-Sigma, and Pi-Sulphur . Finally we identified ligand that possesses best drug likeness properties and potential to inhibit HCRTR2 activity which is the main culprit of insomnia disorder.