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Capsid protein from Indian isolate of chikungunya virus as a possible drug target: an in silico study

Chikungunya virus (CHIKV), a positive stranded alphavirus, causes epidemic febrile infections characterised by severe and prolonged arthralgia. The present work is focused on the analysis of the chikungunya genome for identification of potential drug target with Kerala 2008 strain as the basis. Multiple sequence alignment with s-27 African strain as the prototype and 14 other chikungunya isolates the capsid protein was found as a potential target, which was highly conserved in all the strains and it also plays an important role in the budding and maturation of new virion particles. A three-dimensional model of the target protein was generated by homology modelling and the lead compounds that competitively inhibit the serine endopeptidase activity were selected. With the generated model, an induced fit docking study was carried out using AUTODOCK4. The docking studies indicated that conserved residues were involved in binding with some of the selected inhibitors. So among the selected inhibitors leupeptin was the effective inhibitor based on the toxicity and docking studies using ADMETox online tool.