2D QSAR, Design, and in Silico Analysis of Thiophene-Tethered Lactam Derivatives as Antimicrobial Agents.
E. coli
QSARINS
antimicrobial
docking
thiophene
Journal
Chemistry & biodiversity
ISSN: 1612-1880
Titre abrégé: Chem Biodivers
Pays: Switzerland
ID NLM: 101197449
Informations de publication
Date de publication:
Jul 2023
Jul 2023
Historique:
received:
08
03
2023
accepted:
19
06
2023
medline:
23
10
2023
pubmed:
20
6
2023
entrez:
20
6
2023
Statut:
ppublish
Résumé
A very high rate of resistance causes health-care-associated and community-acquired infections. E. coli is one of the nine pathogens of highest concern to most of the antibiotics and other class of antimicrobials. The objective of the present study is to develop novel thiophene derivatives using 2D QSAR and in silico approach for E. coli resistance. Substituted thiophene series reported by Nishu Singla et al., were taken for QSAR analysis. From the results, a set of 15 new compounds were designed. A complete in silico analysis has been done using PADEL, Autodock vina, Swiss ADME, Protox II software. The designed compounds obey the Lipinski's rule of five and were known to have excellent inhibitory action (pIC The designed compounds are inactive for mutagenicity and cytotoxicity and ADMET studies states that these molecules are likely to be orally bioavailable and could be easily transported, diffused, and absorbed. So, the designed compounds will definitely serve as a lead antibacterial agent for E. coli resistance.
Sections du résumé
BACKGROUND
BACKGROUND
A very high rate of resistance causes health-care-associated and community-acquired infections. E. coli is one of the nine pathogens of highest concern to most of the antibiotics and other class of antimicrobials.
OBJECTIVE
OBJECTIVE
The objective of the present study is to develop novel thiophene derivatives using 2D QSAR and in silico approach for E. coli resistance.
METHODS
METHODS
Substituted thiophene series reported by Nishu Singla et al., were taken for QSAR analysis. From the results, a set of 15 new compounds were designed. A complete in silico analysis has been done using PADEL, Autodock vina, Swiss ADME, Protox II software.
RESULTS
RESULTS
The designed compounds obey the Lipinski's rule of five and were known to have excellent inhibitory action (pIC
CONCLUSION
CONCLUSIONS
The designed compounds are inactive for mutagenicity and cytotoxicity and ADMET studies states that these molecules are likely to be orally bioavailable and could be easily transported, diffused, and absorbed. So, the designed compounds will definitely serve as a lead antibacterial agent for E. coli resistance.
Identifiants
pubmed: 37337355
doi: 10.1002/cbdv.202300331
doi:
Substances chimiques
Lactams
0
Thiophenes
0
Anti-Infective Agents
0
Anti-Bacterial Agents
0
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
e202300331Subventions
Organisme : C.L. Baid Metha College of Pharmacy
Organisme : QSAR Research Unit, Insubria University, Italy
Informations de copyright
© 2023 Wiley-VHCA AG, Zurich, Switzerland.
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