Title: Prediction of riboswitch as a potential drug target and design of its optimal inhibitors for Mycobacterium tuberculosis
Authors: Somdutt Mujwar; Kamal Raj Pardasani
Addresses: Department of Bioinformatics, Maulana Azad National Institute of Technology, Bhopal 462003, India ' Department of Bioinformatics, Maulana Azad National Institute of Technology, Bhopal 462003, India
Abstract: Non-homologous proteins have been widely identified as major drug targets in host-parasite diseases like tuberculosis. The available antibiotic treatment for infectious diseases have suffered a major setback due to the development of drug resistance by the pathogen. Therefore, in the present study the riboswitch is explored as a promising alternative potential drug target. A framework has been developed for the prediction of riboswitch as a potential drug target and design of corresponding inhibitor for M. tuberculosis bacteria by molecular docking simulation based virtual screening. The virtual screening is performed by using molecular library containing 5017 diverse ligands against tuberculosis bacterial riboswitch. Thus, it is concluded that the riboswitches can be alternative potential drug-target for infectious disease to overcome the present issues of existing antibiotic drugs like their side effects and drug resistance, etc. Further a single riboswitch can be a drug target for multiple strains of bacteria and other pathogenic organisms.
Keywords: riboswitches; drug design; molecular docking; simulation; Mycobacterium tuberculosis; TB inhibitors; drug targets; optimal inhibitors; virtual screening; infectious diseases; antibiotics; drug side effects; drug resistance.
International Journal of Computational Biology and Drug Design, 2015 Vol.8 No.4, pp.326 - 347
Received: 15 Dec 2014
Accepted: 20 May 2015
Published online: 15 Dec 2015 *