ArticleReports of biochemistry & molecular biology2016
In silico Prediction and Docking of Tertiary Structure of LuxI, an Inducer Synthase of Vibrio fischeri.
Article in Reports of biochemistry & molecular biology, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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16 citing papers in PubMed.
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- Subtractive proteomics and reverse-vaccinology approaches for novel drug targets and designing a chimeric vaccine againstFrontiers in immunology · 2025Article
- Novel prophylactic and therapeutic multi-epitope vaccine based on Ag85A, Ag85B, ESAT-6, and CFP-10 of Mycobacterium tuberculosis using an immunoinformatics approach.Osong public health and research perspectives · 2024Article
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- Evaluation of the Antioxidant Properties of Carvacrol as a Prospective Replacement for Crude Essential Oils and Synthetic Antioxidants in Food Storage.Molecules (Basel, Switzerland) · 2023Article
- Structure and dynamics of membrane protein in SARS-CoV-2.Journal of biomolecular structure & dynamics · 2022Article
- Isolation and characterization of a new cold-active protease from psychrotrophic bacteria of Western Himalayan glacial soil.Scientific reports · 2021Article
- Computational drug re-purposing targeting the spike glycoprotein of SARS-CoV-2 as an effective strategy to neutralize COVID-19.European journal of pharmacology · 2021Article
- Proteomics and Docking Study Targeting Penicillin-Binding Protein and Penicillin-Binding Protein2a of Methicillin-ResistantEvolutionary bioinformatics online · 2019Article
- Curcumin liposomes interfere with quorum sensing system of Aeromonas sobria and in silico analysis.Scientific reports · 2017Article
- Structural and inhibition analysis of novel sulfur-rich 2-mercaptobenzothiazole and 1,2,3-triazole ligands against Mycobacterium tuberculosis DprE1 enzyme.Journal of molecular modeling · 2017Article
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
backgroundLuxI is a component of the quorum sensing signaling pathway in Vibrio fischeriresponsible for the inducer synthesis that is essential for bioluminescence.
methodsHomology modeling of LuxI was carried out using Phyre2 and refined with the GalaxyWEB server. Five models were generated and evaluated by ERRAT, ANOLEA, QMEAN6, and Procheck.
resultsFive refined models were generated by the GalaxyWEB server, with Model 4 having the greatest quality based on the QMEAN6 score of 0.732. ERRAT analysis revealed an overall quality of 98.9%, while the overall quality of the initial model was 54%. The mean force potential energy, as analyzed by ANOLEA, were better compared to the initial model. Sterochemical quality estimation by Procheck showed that the refined Model 4 had a reliable structure, and was therefore submitted to the protein model database. Drug Discovery Workbench V.2 was used to screen 2700 experimental compounds from the DrugBank database to identify inhibitors that can bind to the active site between amino acids 24 and 110. Ten compounds with high negative scores were selected as the best in binding.
conclusionThe model produced, and the predicted acteyltransferase binding site, could be useful in modeling homologous sequences from other microorganisms and the design of new antimicrobials.
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27536699PMC4986264What OpenQuestion holds
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