A detailed density functional theory investigation on physicochemical properties of ciclopirox derivatives: A potential candidate for prevention of age-related macular degeneration

•The DFT/B3LYP/6-311+G(d,p) calculations performed on ciclopirox derivatives.•The NBO analysis confirms that in optimized geometries 1-7, there is a strong IMHB.•HOMA and NICS parameters for 2-pyridone in all of the study compounds also indicate the high aromaticity of this ring.•The antioxidant act...

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Bibliographic Details
Published in:Journal of molecular structure 2022-11, Vol.1268, p.133678, Article 133678
Main Authors: Khademloo, Elham, Kadhodaeian, Hamid Aboutaleb, Jameie, Seyed Behnamodin, Farhadi, Mona, Saeidian, Hamid
Format: Article
Language:English
Subjects:
Antioxidant
Aromaticity
Cation affinity
Ciclopirox
DFT calculation
Lipophilicity
NBO analysis
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Summary:•The DFT/B3LYP/6-311+G(d,p) calculations performed on ciclopirox derivatives.•The NBO analysis confirms that in optimized geometries 1-7, there is a strong IMHB.•HOMA and NICS parameters for 2-pyridone in all of the study compounds also indicate the high aromaticity of this ring.•The antioxidant activities show that ciclopirox derivatives have good antioxidant activity through the SET-PT mechanism.•The calculated gas-phase cation affinities and cation basicities for molecule 3 increase as Cu+
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2022.133678