In silico study of interaction of (ZnO)₁₂ nanocluster to glucose oxidase-FAD in absence and presence of glucose

Abstract

Diabetes mellitus is one of the foremost global concerns, as it has impacted millions of lives. Therefore, there is an urgent need to develop a technology for continuous glucose monitoring in vivo. In the current study, we employed computational methods such as docking, MD simulations, and MM/GBSA, to obtain molecular insights into the interaction between (ZnO)₁₂ nanocluster and glucose oxidase (GOx) that cannot be obtained through experiments alone. For this, theoretical modeling of the 3D cage-like (ZnO)12 nanocluster in ground state configuration was performed. Further docking of (ZnO)₁₂ nanocluster with GOx molecule was carried out to find the nano-bio-interaction of (ZnO)₁₂-GOx complex. To understand the whole interaction and dynamics of (ZnO)₁₂-GOx-FAD-with and without glucose, we performed MD simulation and MM/GBSA analysis of (ZnO)₁₂-GOx-FAD complex and glucose-(ZnO)₁₂-GOx-FAD complex separately. The interaction was found to be stable, and the binding energy of (ZnO)₁₂ to GOx-FAD increases in the presence of glucose by 6 kcal mol⁻¹. This may be helpful in nano probing of the interaction of GOx with glucose. It can help in making a device like fluorescence resonance energy transfer (FRET) based nano-biosensor to monitor the glucose level in pre and post diabetic patient.

Communicated by Ramaswamy H. Sarma

Keywords:

• (ZnO)₁₂ nanocluster
• Glucose oxidase (GOx)
• In silico
• Docking
• MD simulation

Acknowledgments

The Super Computing Facility (SCFBio) at Indian Institute of Technology was used in part of the results shown in this paper. We are highly thankful to Mr. Shashank Sekhar and Dr. B. Jayaram at SCFBio for their all kinds of support. We thank IIT Delhi HPC facility for computational resources.

Authors contribution

AKV and SS contributed equally to this work. AKV performed research, analysed data and wrote the initial draft. SS carried out all the MD simulations, analysed the data and corrected the draft, AJ helped in MD simulation and carried out parameterization. SD designed the research, provided the facility and edited the paper for final version.

Additional information

Funding

The author(s) reported there is no funding associated with the work featured in this article.