In silico Homology Modeling and Docking Studies of RecA from Campylobacter jejuni

Abstract

The RecA protein has an essential role in DNA recombination and repair which is mediated by its ability to bind ATP/ADP. SWISS-MODEL, an online automated server, was used to predict its tertiary structure of C. jejuni RecA. Four evaluation tools were used for quality assessment of the constructed model: QMEAN6, ERRAT, ANOLEA and PROCHECK. Quality assessments indicated that the model was of high quality and reliable for docking experiments. A total of forty natural products were used in docking the model by Hex 8.0.0 and ArgusLab 4.0.1 using ADP as control. Ten compounds had docking scores higher than that of ADP (-8.61 Kcal/mol) in ArgusLab 4.0.1 where quercetin had the highest docking score of -10.34 Kcal/mol. In Hex 8.0.0 docking, only cucurmin, taxifolin, isoquercitrin and vitexin had docking scores higher than that of ADP. These natural occurring compounds may be possible inhibitors of ATPase activity and, therefore, may be further analyzed to develop new antimicrobials targeting RecA in pathogenic bacteria.