Affiliation:
1. State Key Laboratory Basis of Xinjiang Indigenous Medicinal Plants Resource Utilization, Key Laboratory of
Chemistry of Plant Resources in Arid Regions, Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy
of Sciences, Urumqi, 830011, China
2. University of Chinese Academy of Sciences, Beijing, 100049, China
Abstract
Introduction:
Based on bioactive group splicing, classical bioisosterism, and the rule of
alkene insertion, forty-eight aurone, and indanone derivatives were designed and synthesized. They
were evaluated for inhibitory activity against C. albicans, E. coli, and S. aureus. Among them, thirty
compounds exhibited moderate to excellent antibacterial activity.
Method:
The maximum circle of inhibition was 18 mm (compounds B15, B16, and E7), and the
minimum values of MIC and MBC were respectively 15.625 μM (compounds A5 and D2) and 62.5
μM (compounds A6, A8, and E7).
Results:
The SAR showed that aurone and indanone derivatives could strongly inhibit the growth of
Gram-positive bacteria. The introduction of electron-withdrawing groups or hydroxyl is beneficial to
the activity. It was exciting that the 3-phenylallylbenzofuranone and 3-allylindanone skeletons with
antimicrobial activity were first reported in this study. Compounds A5 and E7 were selected for molecular
docking studies with targets MetRS (PBD: 7WPI) and PBP (PDB: 6C3K) to determine the
binding interactions at the active site.
Conclusion:
On this basis, the physicochemical and pharmacological properties of the compounds
were predicted and analyzed. The influence of these properties on antimicrobial activity and their
implications for subsequent work were discussed. The ADMET (Absorption, Distribution, Metabolism,
Excretion, Toxicity) predictions showed that most of the compounds had good pharmacokinetic
profiles and high safety profiles.
Funder
West Light Foundation of the Chinese Academy of Sciences
Youth Innovation on Promotion Association, Chinese Academy of Science
Special Training Program of Natural Science Foundation of Xinjiang Autonomous Region
Publisher
Bentham Science Publishers Ltd.
Cited by
2 articles.
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