Structural insights and ADMET analysis of CAFI: hydrogen bonding, molecular docking, and drug-likeness in renal function enhancers

Structural insights and ADMET analysis of CAFI: hydrogen bonding, molecular docking, and drug-likeness in renal function enhancers

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...

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Main Authors: P. Divya, V. S. Jeba Reeda, P. Rajkumar, A. Amala Jeya Ranchani, R. Shahidha, Mudassar Shahid, Nazia Siddiqui, Saleem Javed
Format: Article
Language:English
Published: BMC 2025-02-01
Series:BMC Chemistry
Subjects:
DFT
Molecular dynamics simulation
MMPBSA
Molecular docking
Online Access:https://doi.org/10.1186/s13065-025-01383-8
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https://doi.org/10.1186/s13065-025-01383-8

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