ArticleResearch in pharmaceutical sciences
Identification of novel bacterial DNA gyrase inhibitors: An in silico study.
Article in Research in pharmaceutical sciences. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed, 21 citations in OpenAlex.
- Multicomponent synthesis of 2RSC advances · 2026Article
- Probing Antibacterial and Anticancer Potential ofMolecules (Basel, Switzerland) · 2023Article
- Bioactive Efficacy of Novel Carboxylic Acid from HalophilicMetabolites · 2022Article
- Design, synthesis and docking studies of novel thiazole derivatives incorporating pyridine moiety and assessment as antimicrobial agents.Scientific reports · 2021Article
- Cytotoxicity, Antimicrobial, andFrontiers in chemistry · 2021Article
- Synthesis, antimicrobial evaluation and docking studies of some novel quinazolinone Schiff base derivatives.Research in pharmaceutical sciences · 2018Article
- Antibacterial Evaluation and Virtual Screening of New Thiazolyl-Triazole Schiff Bases as Potential DNA-Gyrase Inhibitors.International journal of molecular sciences · 2018Article
- The Search for Herbal Antibiotics: An In-Silico Investigation of Antibacterial Phytochemicals.Antibiotics (Basel, Switzerland) · 2016Article
Corrections and comments
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Authors and funding
5 authors at 3 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Owing to essential role in bacterial survival, DNA gyrase has been exploited as a validated drug target. However, rapidly emerging resistance to gyrase-targeted drugs such as widely utilized fluoroquinolones reveals the necessity to develop novel compounds with new mechanism of actions against this enzyme. Here, an attempt has been made to identify new drug-like molecules for Shigella flexneri DNA gyrase inhibition through in silico approaches. The structural similarity search was carried out using the natural product simocyclinone D8, a unique gyrase inhibitor, to virtually screen ZINC database. A total of 11830 retrieved hits were further screened for selection of high-affinity compounds by implementing molecular docking followed by investigation of druggability according to Lipinski's rule, biological activity and physiochemical properties. Among the hits initially identified, three molecules were then confirmed to have reasonable gyrase-binding affinity and to follow Lipinski's rule. Based on these in silico findings, three compounds with different chemical structures from previously identified gyrase inhibitors were proposed as potential candidates for the treatment of fluoroquinolone-resistant strains and deserve further investigations.
Indexed as
Identifiers
27499795PMC4962306W2367645528What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.