Maryam Zarghami Dehaghani1, Babak Bagheri2, Farrokh Yousefi3, Abbasali Nasiriasayesh4, Amin Hamed Mashhadzadeh5, Payam Zarrintaj6, Navid Rabiee7, Mojtaba Bagherzadeh7, Vanessa Fierro8, Alain Celzard8, Mohammad Reza Saeb5, Ebrahim Mostafavi9,10. 1. School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, Iran. 2. Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology (KAIST), Daejeon, Republic of Korea. 3. Department of Physics, University of Zanjan, Zanjan, 45195-313, Iran. 4. Industrial Management Institute, Tehran, Iran. 5. Center of Excellence in Electrochemistry, School of Chemistry, College of Science, University of Tehran, Tehran, 14155-6455, Iran. 6. School of Chemical Engineering, Oklahoma State University, Stillwater, OK, 74078, USA. 7. Department of Chemistry, Sharif University of Technology, Tehran, Iran. 8. Université De Lorraine, CNRS, IJL, Epinal, 88000, France. 9. Stanford Cardiovascular Institute, Stanford, CA, USA. 10. Department of Medicine, Stanford University School of Medicine, Stanford, CA, USA.
Abstract
INTRODUCTION: Nanotube-based drug delivery systems have received considerable attention because of their large internal volume to encapsulate the drug and the ability to penetrate tissues, cells, and bacteria. In this regard, understanding the interaction between the drug and the nanotube to evaluate the encapsulation behavior of the drug in the nanotube is of crucial importance. METHODS: In this work, the encapsulation process of the cationic antimicrobial peptide named cRW3 in the biocompatible boron nitride nanotube (BNNT) was investigated under the Canonical ensemble (NVT) by molecular dynamics (MD) simulation. RESULTS: The peptide was absorbed into the BNNT by van der Waals (vdW) interaction between cRW3 and the BNNT, in which the vdW interaction decreased during the simulation process and reached the value of -142.7 kcal·mol-1 at 4 ns. DISCUSSION: 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. The energy barrier at the entrance of the BNNT caused a pause of 0.45 ns when half of the peptide was inside the BNNT during the encapsulation process. Therefore, during this period, the peptide experienced the weakest movement and the smallest conformational changes.
INTRODUCTION: Nanotube-based drug delivery systems have received considerable attention because of their large internal volume to encapsulate the drug and the ability to penetrate tissues, cells, and bacteria. In this regard, understanding the interaction between the drug and the nanotube to evaluate the encapsulation behavior of the drug in the nanotube is of crucial importance. METHODS: In this work, the encapsulation process of the cationic antimicrobial peptide named cRW3 in the biocompatible boron nitride nanotube (BNNT) was investigated under the Canonical ensemble (NVT) by molecular dynamics (MD) simulation. RESULTS: The peptide was absorbed into the BNNT by van der Waals (vdW) interaction between cRW3 and the BNNT, in which the vdW interaction decreased during the simulation process and reached the value of -142.7 kcal·mol-1 at 4 ns. DISCUSSION: 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. The energy barrier at the entrance of the BNNT caused a pause of 0.45 ns when half of the peptide was inside the BNNT during the encapsulation process. Therefore, during this period, the peptide experienced the weakest movement and the smallest conformational changes.