Exploring the interaction of bioactive kaempferol with serum albumin, lysozyme and hemoglobin: A biophysical investigation using multi-spectroscopic, docking and molecular dynamics simulation studies

Journal of Photochemistry and Photobiology. B, Biology
Sourav DasAtanu Singha Roy

Abstract

In recent years research based on kaempferol (KMP) has shown its potential therapeutic applications in medicinal chemistry and clinical biology. Therefore, to understand its molecular recognition mechanism, we studied its interactions with the carrier proteins, namely, human serum albumin (HSA), bovine hemoglobin (BHb) and hen egg white lysozyme (HEWL). The ligand, KMP was able to quench the intrinsic fluorescence of these three proteins efficiently through static quenching mode. The binding constant (Kb) for the interactions of KMP with these three proteins were found in the following order: HSA-KMP > BHb-KMP > HEWL-KMP. Different non-covalent forces such as hydrogen bonding and hydrophobic forces played a major role in the binding of KMP with HSA and HEWL, whereas hydrogen bonding and van der Waals forces contribute to the complexation of BHb with KMP. KMP was able to alter the micro-environment near the Trp fluorophore of the proteins. KMP altered the secondary structural component of all three proteins. The putative binding sites and the residues surrounding the KMP molecule within the respective protein matrix were determined through molecular docking and molecular dynamics (MD) simulation studies. The conformational flexi...Continue Reading

Citations

Jan 14, 2021·Journal of Biomolecular Structure & Dynamics·Shweta JakhmolaHem Chandra Jha
Jan 1, 2021·Talanta·Deepak KumarDibyajyoti Banerjee
May 1, 2021·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Qiaomei SunHui Li
May 19, 2021·Food and Chemical Toxicology : an International Journal Published for the British Industrial Biological Research Association·Mengxue DiaoTiehua Zhang

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