Work

In silico exploration of selected coumarin derivatives as potential antioxidant: Insights from DFT, NBO, Hirshfeld surface, ADMET profiling, Molecular docking and Dynamics simulations

Year: 2025

Type: article

Abstract: Coumarin derivatives have been explored as highly promising antioxidants due to their significant binding mechanisms with radicals and protein residues. Herein, we have selected a few bioactive coumarin derivatives to investigate their effectiveness in complexation with alkoxy (RO•) and hydroperoxyl (HOO•) radicals as well as with carbonic anhydrase VII (CA VII) protein. To gain further insights, in silico studies viz., DFT, pharmacokinetic evaluation (ADMET) and drug-likeness assessments, etc., are useful to analyze the complex formation mechanism with radicals and protein residues. Again, Molecular Electrostatic Potential (MEP), Spin Density (SD) and Natural Bond Orbital (NBO) studies display superior binding interactions with the protein residues characterized by conventional H-bonding along with other hydrophobic interactions. Moreover, molecular docking, dynamics and physicochemical analysis reveal that all coumarin derivatives interact effectively within the internal cavity of CA VII, detailing binding affinities and specific protein residues involved.

Source: Indian Journal of Biochemistry and Biophysics

DOI: 10.56042/ijbb.v62i8.16568

Authors: Rituraj Barman, Benzir Ahmed, Hemchandra Deka, Pratyashee Barukial, Debabrat Baishya, Bipul Bezbaruah

Institution: Gauhati University

Language: English

Topic: Free Radicals and Antioxidants

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

SDG: Good health and well-being

Open Access status: diamond

Funder: Gauhati University