Drug Designing: Open Access
Open Access

Abstract

In Silico Prediction of Riboswitch and Design of its Inhibitor for Salmonella enterica

Medha Pandey and Kamal Raj Pardasani

Salmonella enterica is pathogenic bacteria responsible for typhi fever and several gastrointestinal infections. The antibiotics are being used for the treatment of typhi fever and other infections caused by S. enterica. The antibiotic basically target homologous proteins and these bacterial species undergo mutations and develop resistance against particular antibiotics. Also antibiotics have several side effects. Thus there is a need to explore new drug targets to address the issues and side effects of antibiotics. In this paper an attempt has been made to explore riboswitch as a potential drug target for S. enterica. The riboswitches are found in 5’ UTR where mutations are very rare. Also it has been reported that mutations in the riboswitch can be harmful to the organism itself. An in silico approach has been proposed and employed to predict the riboswitches for S. enterica and design of its inhibitor. Seven riboswitches have been predicted using RibEx, out of which one has been taken up in this investigation and structure has been predicted using iFoldRNA. Blind and focused docking has been performed to identify alanine as ligand. Then virtual screening has been performed on the basis of ADMET profiling study and Lipinski’s rule of five against a library of drug like molecules and twelve lead molecules were identified as inhibitors. These inhibitors are having very less side effects. Hence, it can be concluded that riboswitch can be used as alternate drug target for treatment of infectious problems caused by S. enterica and address issues of resistance and side effects of drugs.