AI Article Synopsis
- A series of fourteen new quinoline-based chalcones were synthesized and characterized using IR, NMR, and Mass spectroscopy.
- All synthesized compounds were evaluated for antibacterial activity, showing potential as effective antibacterial agents.
- The research indicated that the substituents on the chalcones, especially bromo and chloro substitutions, significantly influenced their antibacterial effectiveness, with compounds A4 and A6 demonstrating strong interactions with DNA gyrase.
Article Abstract
A series of fourteen (A1-A14) new qunioline based chalcones were synthesized by condensing 2,7-dichloro-8-methyl-3-formyl quinoline with acetophenone and acetylthiophenes, and subsequently characterized by IR, NMR and Mass spectroscopy. All the compounds were screened for antibacterial activities and found potentially active antibacterial agents. Bioassay, theoretical and dockings studies with DNA gyrase (the enzyme required for super coiling of DNA of bacteria) results showed that the type and positions of the substituents seemed to be critical for their antibacterial activities. The bromo and chloro substituted chalcone displayed high anti-bacterial activity. The A4 and A6 showed high interaction with DNA gyrase, contributing high free binding energy (ΔG -8.18 and -8.88 kcal).
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1016/j.bioorg.2014.03.006 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Rifampicin and isoniazid resistance not promote fluoroquinolone resistance in Mycobacterium smegmatis.
PLoS One
January 2025
National Clinical Research Center for Infectious Diseases, Shenzhen Clinical Research Center for Tuberculosis, Shenzhen Third People's Hospital, Shenzhen, Guangdong, China.
Background: The emergence of drug-resistant Tuberculosis (TB) has made treatment challenging. Although fluoroquinolones (FQs) are used as key drugs in the treatment of multidrug-resistant tuberculosis (MDR-TB), the problem of FQs resistance is becoming increasingly serious. Rifampicin (RIF) resistance is considered a risk factor for FQs resistance.
View Article and Find Full Text PDFGenomic profiling and molecular dynamics analysis of toxin-antitoxin homologs targeting DNA gyrase in : insights from computational investigations.
J Biomol Struct Dyn
January 2025
School of Biotechnology, Gautam Buddha University, Greater Noida, Uttar Pradesh, India.
In the realm of hospital-acquired and chronic infections, stands out, demonstrating significant associations with increased morbidity, mortality, and antibiotic resistance. Antibiotic-resistant strains are believed to contribute to thousands of deaths each year. Chronic and latent infections are associated with the bacterial toxin-antitoxin (TA) system, although the mechanisms involved are poorly understood.
View Article and Find Full Text PDFIdentification and characterization of a human MORC2 DNA binding region that is required for gene silencing.
Nucleic Acids Res
December 2024
Department of Biology, Massachusetts Institute of Technology, Building 68, 31 Ames St., Cambridge, MA 02139, USA.
The eukaryotic microrchidia (MORC) protein family are DNA gyrase, Hsp90, histidine kinase, MutL (GHKL)-type ATPases involved in gene expression regulation and chromatin compaction. The molecular mechanisms underlying these activities are incompletely understood. Here, we studied the full-length human MORC2 protein biochemically.
View Article and Find Full Text PDFMachine learning-enabled virtual screening indicates the anti-tuberculosis activity of aldoxorubicin and quarfloxin with verification by molecular docking, molecular dynamics simulations, and biological evaluations.
Brief Bioinform
November 2024
Institute of Medical Information, Chinese Academy of Medical Sciences and Peking Union Medical College, Chaoyang District, Beijing 100020, China.
Drug resistance in Mycobacterium tuberculosis (Mtb) is a significant challenge in the control and treatment of tuberculosis, making efforts to combat the spread of this global health burden more difficult. To accelerate anti-tuberculosis drug discovery, repurposing clinically approved or investigational drugs for the treatment of tuberculosis by computational methods has become an attractive strategy. In this study, we developed a virtual screening workflow that combines multiple machine learning and deep learning models, and 11 576 compounds extracted from the DrugBank database were screened against Mtb.
View Article and Find Full Text PDFIdentification of Anti-Tuberculosis Drugs Targeting DNA Gyrase A and Serine/Threonine Protein Kinase PknB: A Machine Learning-Assisted Drug-Repurposing Approach.
Trop Med Infect Dis
November 2024
Department of Biomedical Science, Graduate School, Kyung Hee University, Seoul 02447, Republic of Korea.
Tuberculosis (TB) is a global health challenge associated with considerable levels of illness and mortality worldwide. The development of innovative therapeutic strategies is crucial to combat the rise of drug-resistant TB strains. DNA Gyrase A (GyrA) and serine/threonine protein kinase (PknB) are promising targets for new TB medications.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!