Unveiling multifunctional inhibitors: holistic spectral, electronic and molecular characterization, coupled with biological profiling of substituted pyridine derivatives against LD transpeptidase , heme oxygenase and PPAR gamma

This study delves into the therapeutic potential of a molecule, 3-substituted phenyl-1-(pyridine-4-carbonyl)-1 -pyrazole-4-carboxylic acid (PPP), for antimicrobial, antioxidant and anti-diabetic activities. The research encompasses design, synthesis, molecular docking and biological screening of rel...

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Bibliographic Details
Published in:RSC advances 2024-09, Vol.14 (41), p.29896-29909
Main Authors: Begum, Shaik Yasmin, Imran, Predhanekar Mohamed, Kubaib, Attar, Yassin, Mohamed Taha, Al-Otibi, Fatimah O, Selvakumaran, M, Basha, A Aathif, Sulthanudeen, S
Format: Article
Language:English
Subjects:
Biological properties
Carbonyls
Carboxylic acids
Chemical synthesis
Chemistry
Electron density
Molecular docking
Molecular properties
Pyrazole
Pyridines
Quantum chemistry
Substitutes
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Summary:This study delves into the therapeutic potential of a molecule, 3-substituted phenyl-1-(pyridine-4-carbonyl)-1 -pyrazole-4-carboxylic acid (PPP), for antimicrobial, antioxidant and anti-diabetic activities. The research encompasses design, synthesis, molecular docking and biological screening of related pyrazole carboxylic acid derivatives. Spectral studies confirmed the structures and molecular mechanics with DFT calculations provided insights into molecular properties and interactions. Quantum chemical descriptors were employed to assess the stability while NBO analysis predicted reactivity, ELF and LOL methods identified electron density. Non-covalent interactions were characterized using RDG and IRI, while the Multiwfn tool was used to evaluate intra and intermolecular aspects. Docking studies elucidated potential therapeutic efficacy against specific protein targets.
ISSN:2046-2069
2046-2069
DOI:10.1039/d4ra04217d