In silico analysis and identification of novel inhibitor for new H1N1 swine influenza virus

Abstract

To identify alternative drug for the treatment of pandemic disease caused by influenza virus. The structure based drug design approach was employed. New sequence was employed to build the N1 simulation structure by homology modeling which was further checked for high reliability by verify score and Ramachandran plot. Evaluation of drug likeness and absorption, distribution, metabolism, excretion, toxicity showed that the ligands satisfy all the properties to be used as a drug. Docking studies were performed using LeadIT and docking scores indicated good binding energy values towards N1. Four candidates were screened and suggested as potent target candidates from the docking studies. The screened compounds from Stemonaceae family illustrated better activity compared to the drugs which are already present in the market. The results may help to find the alternative drug to solve the drug-resistant problem and stimulate designing more effective drugs against 2009-H1N1 influenza pandemic, yet pharmacological studies have to confirm it.