ప్రోటీమిక్స్ & బయోఇన్ఫర్మేటిక్స్ జర్నల్
అందరికి ప్రవేశం

నైరూప్య

Homology Modeling and Docking to Potential Novel Inhibitor for Chikungunya (37997) Protein nsP2 Protease

Limpon Bora

Chikungunya is viral disease is transmitted to human beings by mosquito bite. Chikungunya can cause fever, chills, nausea, vomiting, joint pain, head ache, and swollen in the joints. A cause of Chikungunya is mainly due to the replication of Chikungunya virus in the human body. The nsP2 (non structural Protein 2) protein is responsible for Chikungunya virus replication. CHIKV replication causes general host shut-off. CHIKV replication is resistant to inhibition by interferon once RNA replication has been established and that CHIKV actively suppress the antiviral IFN response by preventing IFN-induced gene expression. Chikungunya virus replication and propagation is dependent on the protease activity of the viral nsP2 protein, which cleaves the nsP1234 polyprotein replication complex into functional unit This study investigates about the nsP2 protease protein of Chikungunya 37997 and computational methods have been used to find the best interaction site in the protease protein and identify the best ligand compounds for inhibiting the nsP2 protein. The Homology Modelling was used to predict the 3-Dimensional structure of nsP2 Protease protein. The 3D structure was validated using Structure Validation Server (SAVS) in which 85.2% of residues present in the favored regions of the Ramachandran Plot. Docking studies were carried out with various inhibitors and it was found that LIGAND_4 ( N-butyl-9-[3,4-dipropoxy-5-(propoxymethyl)oxolan-2-yl] purin-6-amine ) had the most stable interaction with the nsP2 CHIKV Protease. Indicate that LIGAND_4 could be a promising inhibitor for nsP2 Protease of CHIKV virus as the drug target.