ArticleBMC chemistry2025
Structural insights and ADMET analysis of CAFI: hydrogen bonding, molecular docking, and drug-likeness in renal function enhancers.
Article in BMC chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
3 citing papers in PubMed.
- Synthesis, Fluorescence Properties and Comparison Studies on 2-aminophenol Derivatives: Insights from DFT, Topology, Non-covalent Interactions and Molecular Docking Studies.Journal of fluorescence · 2025Article
- In Silico Study of Amylose Complexation with Quinoa (Chenopodium quinoa Willd.) Phenolic Compounds Under Different Temperatures.Plant foods for human nutrition (Dordrecht, Netherlands) · 2025Article
- Extensive electronic investigation of BMBH structure and adsorption locator on graphene with molecular dynamics of human serum albumin interaction.Scientific reports · 2025Article
Corrections and comments
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Authors and funding
8 authors.
Funding
Abstract
Using quantum chemical calculations, spectroscopic methods, and molecular docking analysis, this work explores the electronic, structural, vibrational, and biological characteristics of CAFI. Intramolecular hydrogen bonding between the methyl and C = O groups (with bond lengths less than 3 Å) was detected, affirming molecular stability. Corresponded with the theoretical expectations, FT-IR and UV spectra corroborating CAFI's chemical stability. Frontier molecular orbital study indicated HOMO-LUMO energy gaps between 4.227 eV (gas) and 4.792 eV (ethanol), underscoring charge transfer activity. Molecular docking revealed CAFI as the most potent binder to proteins that stimulate kidney function, with a binding energy of -4.08 kcal/mol and sustained hydrogen bonding connections. ADMET analysis confirmed CAFI's drug-likeness, indicating advantageous absorption, distribution, metabolism, and toxicity characteristics. These findings indicate CAFI as a potential treatment candidate for the regulation of renal function.
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Registered trials
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