, Volume 23, Issue 10, pp 4464-4481
Date: 09 May 2014

Screening of potent antibacterial agents targeting Clostridium difficile virulence factor toxin B: an in silico approach

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Abstract

Toxin B is the key determinant of virulence in Clostridium difficile. Cysteine protease domain (CPD) of toxin B plays a crucial role in host cell intoxication thereby making it a potential target for drug discovery. The present study is aimed at identifying the promising lead compounds targeting C. difficile toxin B CPD. Initial screening of the compounds was done using topomer search and drug-likeness properties. The subsequent molecular docking study yielded a set of lead compounds having better docking score and binding mode of interactions compared to the known inhibitor. Molecular dynamics simulations were performed to explore the stability of protein–ligand complexes. The identified promising lead molecules can be used for the development of therapeutics targeting C. difficile toxin B.

Graphical Abstract

Large scale screening protocol for identification of novel promising lead candidates against virulence factor (toxin B) of Clostridium difficile.