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Biophysical Characterization of Genistein in Its Natural Carrier Human Hemoglobin Using Spectroscopic and Computational Approaches

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Food and Nutrition Sciences 2013年第8期4卷 83-92页

作者： Biswapathik.Pahari Sandipan Chak.aborty Bidisha sengupta Sudip Chaudhuri William Martin Jasmine Taylor Jordan Henley Donald Davis Pradip k. Biswas Amit k. Sharma pradeep k. sengupta Biophysics Division Saha Institute of Nuclear Physics Kolkata India Department of Chemistry Tougaloo College Tougaloo USA Department of Physics Tougaloo College Tougaloo USA. Saroj Mohan Institute of Technology Hooghly West Bengal India Department of Physics Tougaloo College Tougaloo USA.

Steady state and time resolved fluorescence spectroscopy, combined with molecular dynamics simulation, have been used to explore the interactions of a therapeutically important bioflavonoid, genistein, with normal human hemoglobin (HbA). Binding constants estimated from the fluorescence studies were k.= (3.5 ± 0.32) ×104M-1 for genistein. Specific interactions with HbA were confirmed from flavonoid-induced fluorescence quenching of the tryptophan in the protein HbA. The mechanism of this quenching involves both static and dynamic components as indicated by: (a) increase in the values of Stern-Volmer quenching constants with temperatures, (b) / is slightly > 1 (where and are the unquenched and quenched tryptophan fluorescence lifetimes (averaged) respectively). Molecular dock.ng and dynamic simulations reveal that genistein binds between the subunits of HbA, ~18?? away from the closest heme group of chain α1, emphasizing the fact that the drug does not interfere with oxygen binding site of HbA.

关键词： Natural Drug Carrier Fluorescence Circular Dichroism Molecular Dynamics Dock.ng

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Mode of interaction of calcium oxalate crystal with human phosphate cytidylyltransferase 1: a novel inhibitor purified from human renal stone matrix

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Journal of Biomedical Science and Engineering 2011年第9期4卷 591-598页

作者： Priyadarshini Pathak.pradeep k.mar Naik.Dipank.r sengupta Shrawan k.mar Singh Chanderdeep Tandon 不详

Nephrolithiasis is a common clinical disorder, and calcium oxalate (CaOx) is the principal crystalline component in approximately 75% of all renal stones. It is widely believed that proteins act as inhibitors of crystal growth and aggregation. Acidic amino acids present in these proteins play a significant role in the inhibition process. In this study, interaction of cal-cium oxalate with human phosphate cytidylyltrans-ferase 1(CCT), a novel calcium oxalate crystal growth inhibitor purified from human renal stone matrix has been elucidated in silico and involvement of acidic amino acids in the same. As only sequence of CCT is available, henceforth its 3-D structure was modeled via Homology modeling using Prime module of Schrodinger pack.ge. Molecular dynamic simulation of modeled protein with solvation was done by mac-romodel (Schrodinger). The quality of modeled pro-tein was validated by JCSG protein structure valida-tion (PROCHECk.& ERRAT) server. To analyze the interaction of modeled protein CCT with calcium oxalate along with role played by acidic amino acids, ‘Dock.ng simulation’ was done using MOE–Dock. Interaction between calcium oxalate and CCT was also studied by substituting acidic amino acid in the active sites of the protein with neutral and positively charged amino acids. The in silico analysis showed the bond formation between the acidic amino acids and calcium atom, which was further substantiated when substitution of these acidic amino acids with alanine, glycine, lysine, arginine and histidine com-pletely diminished the interaction with calcium ox-alate.

关键词： Calcium Oxalate Matrix-Assisted Laser Desorption/ Ionization-Time of Flight

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