Unraveling the Stability of Plasma Proteins upon Interaction of Synthesized Androstenedione and Its Derivatives-A Biophysical and Computational Approach

ACS Omega
Aparna NerusuRajagopal Subramanyam

Abstract

4-Androstene-3-17-dione (4A), also known as androstenedione, is the key intermediate of steroid metabolism. 5β-Androstane-3-17-dione (5A) and (+)-6-methyl-5β-androstane-3-17-dione (6M) are the steroid derivatives of androstenedione. The interactions of androstenedione and its derivatives with plasma proteins are important in understanding the distribution and bioavailability of these molecules. In our present study, we have studied the binding affinity of androstenedione and its derivatives with plasma proteins such as human serum albumin (HSA) and α1-acid glycoprotein (AGP). Our results showed that the 4A, 5A, and 6M steroid molecules can form stable complexes with HSA and AGP. The affinity of the studied steroid molecules with HSA is high compared to that with AGP, and the binding constants obtained for 4A, 5A, and 6M with HSA are 5.3 ± 2 × 104, 5.3 ± 1 × 104, and 9.5 ± 0.2 × 104 M-1, respectively. Further, binding sites of these steroid molecules in HSA are identified using molecular displacement and docking studies: it is found that 4A and 5A bind to domain III while 6M binds to domain II of HSA. Furthermore, the circular dichroism data revealed that there is a partial unfolding of the protein while interacting with androst...Continue Reading

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Citations

Aug 14, 2019·Journal of Biomolecular Structure & Dynamics·P ChanphaiH A Tajmir-Riahi
Jan 30, 2020·Journal of Biomolecular Structure & Dynamics·Marziyeh HassanianMasoud Bezi Javan
May 7, 2019·Journal of Biomolecular Structure & Dynamics·Veerababu NagatiRajagopal Subramanyam
Jul 12, 2019·International Journal of Biological Macromolecules·P Chanphai, H A Tajmir-Riahi
Nov 7, 2019·Journal of Chemical Information and Modeling·Xingye ChenYanmin Zhang

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Methods Mentioned

BETA
Fluorescence
Circular
circular dichroism
MDS
small-angle neutron scattering

Software Mentioned

Studio
CDNN
MDS
AutoDock
GROMACS
PRODRG2
Discovery

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