Investigating Dynamic Properties of Residues of Warfarin-Azapropazone Binding Site in Human Serum Albumin

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Saeinia Amirhossein; TAGHIZADEH MOHAMMAD; ALAVI SEYED MEHDI

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Journal: Journal of Health and Biomedical Informatics Year:2019 | Volume:6 | Issue:3 Page(s): 255-263

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Title

Investigating Dynamic Properties of Residues of Warfarin-Azapropazone Binding Site in Human Serum Albumin

Author(s)

Saeinia Amirhossein | TAGHIZADEH MOHAMMAD | ALAVI SEYED MEHDI | Issue Writer Certificate

Keywords

Human Serum Albumin

Molecular Dynamics simulation

Sudlow site I

Azapropazone

RMSD

Abstract

Introduction: Human Serum Albumin is one of the most important proteins in blood that can bind a wide range of components and different drugs such as Warfarin. Therefore, studying Human Serum Albumin is very significant in pharmacology. In this research, dynamic behavior of residues of Warfain binding site of Human Serum Albumin was investigated. Method: First, three-dimensional format of Human Serum Albumin (PDB ID: 4G04) was downloaded from RCSB. Then, using GROMACS package, Molecular Dynamics simulation has been done on chain A of crystallography structure during 30ns. Results: RMSD analysis on residues of binding site showed that Arginines 186 and 218 have wide fluctuations in their RMSD plot. Also, Lysines 185 and 190 have nearly wide fluctuations of RMSD; however, these fluctuations were less than Arginine's. Other residues such as Glycine 189 have few fluctuations. Fluctuations in RMSD have direct relationship with accessible surface area of the residues. Conclusion: The results show that Warfarin binding site in Human Serum Albumin can have various conformational situations because of the dynamics of its residues. This can be important in drug design. Overall, according to the results of this study, residues are divided into 3 categories. Among them, Tryptophan 214, that is one of the most important residues according to different studies, was placed in the category of residues with the least mobility.

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APA: Copy

Saeinia, Amirhossein, TAGHIZADEH, MOHAMMAD, & ALAVI, SEYED MEHDI. (2019). Investigating Dynamic Properties of Residues of Warfarin-Azapropazone Binding Site in Human Serum Albumin. JOURNAL OF HEALTH AND BIOMEDICAL INFORMATICS, 6(3 ), 255-263. SID. https://sid.ir/paper/957606/en

Vancouver: Copy

Saeinia Amirhossein, TAGHIZADEH MOHAMMAD, ALAVI SEYED MEHDI. Investigating Dynamic Properties of Residues of Warfarin-Azapropazone Binding Site in Human Serum Albumin. JOURNAL OF HEALTH AND BIOMEDICAL INFORMATICS[Internet]. 2019;6(3 ):255-263. Available from: https://sid.ir/paper/957606/en

IEEE: Copy

Amirhossein Saeinia, MOHAMMAD TAGHIZADEH, and SEYED MEHDI ALAVI, “Investigating Dynamic Properties of Residues of Warfarin-Azapropazone Binding Site in Human Serum Albumin,” JOURNAL OF HEALTH AND BIOMEDICAL INFORMATICS, vol. 6, no. 3 , pp. 255–263, 2019, [Online]. Available: https://sid.ir/paper/957606/en

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