In silico screening of flavonoids targeting chromosomal replication initiator protein as a molecular target for new antibiotics in Shigella dysenteriae.

Mohammed Al-Khayyat

doi:10.15649/2346075X.4005

Authors

Mohammed Al-Khayyat Biology Department, College of Science, University of Mosul https://orcid.org/0000-0001-7196-637X

DOI:

https://doi.org/10.15649/2346075X.4005

Keywords:

AutoDock Vina; Corylin; Homology Modeling; Molecular Docking

Abstract

Introduction: DNA chromosomal replication initiator protein, DnaA is a component of bacterial division machinery. Objetives: virtual screening of phytochemicals for new antibiotics at novel molecular targets. Materials and Methods: SWISS-Model tool was used in homology modeling of this protein and validation tools were also used to check for its accuracy. The evaluation tools were ERRAT, PROCHECK and Molprobity servers. The refined model by GalaxyWEB server, then employed in molecular docking experiments. A total of 300 natural products were used in virtual screening for lead compounds targeting the model by AutoDock Vina software. Results and Discussion: Corylin among then best ligands that have binding affinities lower than ADP as control. Interactions in the form of hydrogen bonds and hydrophobic interactions were analyzed by LigPlot. The best compounds were submitted into iGEMDOCK docking tool for consensus scoring approach. admetSAR 2.0 was used to predict for pharmacokinetics, interactions and toxicities of these ligands inside the human body. Conclusions: Therefore, preliminary screening of lead compounds must be accompanied by studying pharmacologic properties.

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