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Homology modeling and docking studies of a plasmid partition protein, ParF: Flavonoids as anti-plasmid agents | Abstract
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Journal of Computational Methods in Molecular Design

Abstract

Homology modeling and docking studies of a plasmid partition protein, ParF: Flavonoids as anti-plasmid agents

Author(s): Mohammed Zaghlool Al-Khayyat and Ammar Ghanem Al-Dabbagh

ParF is a plasmid partition protein of 206 amino acids, responsible for the active segregation of plasmid pOLA52 in Escherichia coli. In this in silico study the physiochemical properties and secondary structure were determined. The tertiary structure of the protein was predicted and refined using PHYRE2 and by GalaxyRefine servers respectively. 120 compounds were collected from Drug bank and ZINC data bases and were docked with the best model using Hex 8.0.0. The best ten compounds were docked again by Autodock 4.2.6. Five models were generated by GalaxyRefine software and the best model, Model 5, was evaluated by RAMPAGE, ERRAT, QMEAN6, and ProSA validation tools. Quality assessment indicated that Model 5 was the best reliable model having an overall quality of 99.49% in ERRAT and its QMEAN6 score was 0.729. 99% of its residues were in the favored region, therefore, Model 5 was submitted into Protein Model Data Base. Docking with Hex 8.0.0 and Autodock 4.2.6 showed that six flavonoids; rutin, amentoflavone, hinokiflavone, vicenin, silybin and scutellarin were better in docking than the previously used anti-plasmids drugs; phenoxybenzamine, verapamil, chloropromazine and octoclothepin. These flavonoids could be used to eliminate the antimicrobial resistance plasmids in pathogens to improve the antibiotic action.