Insight into the Self-Insertion of a Protein Inside the Boron Nitride Nanotube

Maryam Zarghami Dehaghani; Babak Bagheri; Abbasali Nasiriasayesh; Amin Hamed Mashhadzadeh; Payam Zarrintaj; Navid Rabiee; Mojtaba Bagherzadeh; Sajjad Habibzadeh; Otman Abida; Mohammad Reza Saeb; Ho Won Jang; Mohammadreza Shokouhimehr

doi:10.1021/acsomega.0c05080

Insight into the Self-Insertion of a Protein Inside the Boron Nitride Nanotube

ACS Omega. 2020 Dec 4;5(49):32051-32058. doi: 10.1021/acsomega.0c05080. eCollection 2020 Dec 15.

Affiliations

¹ School of Chemical Engineering, College of Engineering, University of Tehran, P.O. Box 11365-4563, Tehran, Iran.
² Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology (KAIST), Daejeon, Republic of Korea.
³ Industrial Management Institute, Tehran, Iran.
⁴ Center of Excellence in Electrochemistry, School of Chemistry, College of Science, University of Tehran, Tehran, Iran.
⁵ School of Chemical Engineering, Oklahoma State University, 420 Engineering North, Stillwater, Oklahoma 74078, United States.
⁶ Department of Chemistry, Sharif University of Technology, Tehran, Iran.
⁷ Department of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Tehran, Iran.
⁸ College of Engineering and Technology, American University of the Middle East, Kuwait.
⁹ Department of Materials Science and Engineering, Research Institute of Advanced Materials, Seoul National University, Seoul 08826, Republic of Korea.

Abstract

Nanotubes have been considered as promising candidates for protein delivery purposes due to distinct features such as their large enough volume of cavity to encapsulate the protein, providing the sustain and target release. Moreover, possessing the properties of suitable cell viabilities, and biocompatibility on the wide range of cell lines as a result of structural stability, chemical inertness, and noncovalent wrapping ability, boron nitride nanotubes (BNNTs) have caught further attention as protein nanocarriers. However, to assess the encapsulation process of the protein into the BNNT, it is vital to comprehend the protein-BNNT interaction. In the present work, the self-insertion process of the protein SmtA, metallothionein, into the BNNT has been verified by means of the molecular dynamics (MD) simulation under NPT ensemble. It was revealed that the protein was self-inserted into the BNNT through the protein-BNNT van der Waals (vdW) interaction, which descended and reached the average value of -189.63 kcal·mol^-1 at 15 ns of the simulation time. The potential mean force (PMF) profile of the encapsulated protein with increasing trend, which was obtained via the pulling process unraveled that the encapsulation of the protein into the BNNT cavity proceeded spontaneously and the self-inserted protein had reasonable stability. Moreover, due to the strong hydrogen interactions between the nitrogen atoms of BNNT and hydrogen atoms of SmtA, there was no evidence of an energy barrier in the vicinity of the BNNT entrance, which resulted in the rapid adsorption of this protein into the BNNT.