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 +11 more
- Vol. 5, Iss: 49, pp 32051-32058
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TLDR
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 simulation under NPT ensemble and it was revealed that the protein was self- Inserted into the boron nitride nanotubes through the protein–BNNT van der Waals interaction.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.read more
Citations
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Fast parallel algorithms for short-range molecular dynamics
TL;DR: Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems.
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Polymer-Coated NH2-UiO-66 for the Codelivery of DOX/pCRISPR.
Navid Rabiee,Mojtaba Bagherzadeh,Mahdi Heidarian Haris,Amir Mohammad Ghadiri,Firouz Matloubi Moghaddam,Yousef Fatahi,Rassoul Dinarvand,Atefeh Jarahiyan,Sepideh Ahmadi,Mohammadreza Shokouhimehr +9 more
TL;DR: In this article, the NH2-UiO-66 metal organic framework (MOF) has been green synthesized with the assistance of high gravity to provide a suitable and safe platform for drug loading.
Journal ArticleDOI
Boron Nitride Nanotube as an Antimicrobial Peptide Carrier: A Theoretical Insight.
Maryam Zarghami Dehaghani,Babak Bagheri,Farrokh Yousefi,Abbasali Nasiriasayesh,Amin Hamed Mashhadzadeh,Payam Zarrintaj,Navid Rabiee,Mojtaba Bagherzadeh,Vanessa Fierro,Alain Celzard,Mohammad Reza Saeb,Ebrahim Mostafavi +11 more
TL;DR: The increase in the potential mean force profile of the encapsulated peptide during the pulling process of cRW3 out of the nanotube showed that its insertion into the BNNT occurred spontaneously and that the inserted peptide had the desired stability.
Journal ArticleDOI
Fracture mechanics of polycrystalline beryllium oxide nanosheets: A theoretical basis
Maryam Zarghami Dehaghani,Azam Salmankhani,Amin Hamed Mashhadzadeh,Sajjad Habibzadeh,Otman Abida,Mohammad Reza Saeb +5 more
TL;DR: In this article, the effect of the number of grains (4, 9, 16, 25, and 36) and defects (typical cracks and circular notches with different lengths and dimeters) on the mechanical properties of square-shaped polycrystalline beryllium-oxide nanosheets with the length of 300 A (L) was analyzed.
Journal ArticleDOI
Theoretical Encapsulation of Fluorouracil (5-FU) Anti-Cancer Chemotherapy Drug into Carbon Nanotubes (CNT) and Boron Nitride Nanotubes (BNNT)
Maryam Zarghami Dehaghani,Farrokh Yousefi,S. Mohammad Sajadi,S. Mohammad Sajadi,Muhammad Tajammal Munir,Otman Abida,Sajjad Habibzadeh,Amin Hamed Mashhadzadeh,Navid Rabiee,Ebrahim Mostafavi,Mohammad Reza Saeb +10 more
TL;DR: In this article, the authors analyzed the encapsulation process of a 5-FU anti-cancer chemotherapy drug into carbon nanotubes (CNTs) and boron nitride (BNNT) and found that the van der Waals (vdW) interaction energy between the drug and the BNNT was higher than the CNT.
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