ArticleThe Journal of antibiotics2018
Rationale and design of an inhibitor of RecA protein as an inhibitor of Acinetobacter baumannii.
Article in The Journal of antibiotics, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed, 27 citations in OpenAlex.
- Antibiotic Persister Cells in Acinetobacter baumannii: Overview of Molecular Mechanisms and Removal Strategies.Environmental microbiology · 2025Review
- Investigation of Peptidoglycan-Associated Lipoprotein ofInfection and immunity · 2023Article
- Assessment of potassium ion channel during electric signalling in biofilm formation ofHeliyon · 2023Article
- Identification of vaccine and drug targets in Shigella dysenteriae sd197 using reverse vaccinology approach.Scientific reports · 2022Article
- Targeting evolution of antibiotic resistance by SOS response inhibition.Computational and structural biotechnology journal · 2021Review
- Design of novel hybrid secondary metabolite targets to diguanylate cyclase ofFEMS microbes · 2021Article
- Assessment of Molecular Mechanism of Gallate-Polyvinylpyrrolidone-Capped Hybrid Silver Nanoparticles against Carbapenem-ResistantACS omega · 2020Article
- Prioritization of potential vaccine targets using comparative proteomics and designing of the chimeric multi-epitope vaccine against Pseudomonas aeruginosa.Scientific reports · 2019Article
- Molecular mechanism of antimicrobial activity of chlorhexidine against carbapenem-resistant Acinetobacter baumannii.PloS one · 2019Article
- Molecular insight into the therapeutic potential of phytoconstituents targeting protein conformation and their expression.Phytomedicine : international journal of phytotherapy and phytopharmacology · 2019Review
- Subtractive proteomics to identify novel drug targets and reverse vaccinology for the development of chimeric vaccine against Acinetobacter baumannii.Scientific reports · 2018Article
- Mechanism of Anti-bacterial Activity of Zinc Oxide Nanoparticle Against Carbapenem-ResistantFrontiers in microbiology · 2018Article
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Acinetobacter baumannii is one of the ESKAPE pathogen, which causes pneumonia, urinary tract infections, and is linked to high degree of morbidity and mortality. One-way antibiotic and disinfectant resistance is acquired by the activation of RecA-mediated DNA repair (SOS-response) that maintain ROS-dependent DNA damage caused by these anti-bacterial molecules. To increase the efficacy of different anti-microbial, there is a need to design an inhibitor against RecA of A. baumannii. We have performed homology modeling to generate the structure of RecA, followed by model refinement and validation. High-throughput virtual screening of 1,80,313 primary and secondary metabolites against RecA was performed in HTVS, SP, and XP docking modes. The selected 195 compounds were further analyzed for binding free energy by molecular mechanics approach. The selected top two molecules from molecular mechanics approach were further validated by molecular dynamics simulation (MDS). In-silico high-throughput virtual screening and MDS validation identified ZINC01530654 or (+-)-2-((4-((7-Chloro-4-quinolyl)amino)pentyl)ethylamino)ethanol sulfate (or hydroxychloroquine sulfate) as a possible lead molecule binding to RecA protein. We have experimentally determined the mechanism of ZINC01530654 to RecA protein. These findings suggest a strategy to chemically inhibit the vital process controlled by RecA that could be helpful for the development of new antibacterial agents.
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