Journal
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
Volume 51, Issue 3, Pages 250-258Publisher
ELSEVIER
DOI: 10.1016/j.ijbiomac.2012.05.013
Keywords
Diadzein; Natural drug carrier; Intrinsic fluorescence; Molecular dynamics; Docking
Funding
- NIH/NCMHHD/RIMI [1P20MD002725]
- HBCU-UP
- NSF [0811638]
- JHS at Tougaloo College [N01-HC-95172]
- MS-INBRE [USM-GR04015-05-9]
- NIH/NCRR [P20RR016476]
- National Institute of General Medical Sciences, National Institutes of Health (NIH), through the Mississippi INBRE at The University of Southern Mississippi (USM) [P20RR016476]
- Direct For Education and Human Resources
- Division Of Human Resource Development [0811638] Funding Source: National Science Foundation
- EPSCoR
- Office Of The Director [1006983, 903787] Funding Source: National Science Foundation
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The present study establishes the effectiveness of natural drug delivery mechanisms and investigates the interactions between drug and its natural carrier. The binding between the isoflavone diadzein (DZN) and the natural carrier hemoglobin (HbA) was studied using optical spectroscopy and molecular dynamics simulations. The inherent fluorescence emission characteristics of DZN along with that of tryptophan (Trp) residues of the protein HbA were exploited to elucidate the binding location and other relevant parameters of the drug inside its delivery vehicle HbA. Stern-Volmer studies at different temperatures indicate that static along with collisional quenching mechanisms are responsible for the quenching of protein fluorescence by the drug. Molecular dynamics and docking studies supported the hydrophobic interactions between ligand and protein, as was observed from spectroscopy. DZN binds between the subunits of HbA, similar to 15 angstrom away from the closest heme group of chain al, emphasizing the fact that the drug does not interfere with oxygen binding site of HbA. (C) 2012 Elsevier B.V. All rights reserved.
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