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Unravelling performance of honeycomb structures as drug delivery systems for the isoniazid drug using DFT-D3 correction dispersion and molecular dynamic simulations

Masoud Darvish GanjiDivision of Carbon Neutrality & Digitalization, Korea Institute of Ceramic Engineering and Technology (KICET), Jinju 52851, Republic of KoreaHyunseok KoDivision of Carbon Neutrality & Digitalization, Korea Institute of Ceramic Engineering and Technology (KICET), Jinju 52851, Republic of KoreaSaeed JamehbozorgiDepartment of Chemistry, Faculty of Science Hamedan Branch, Islamic Azad University, Hamedan, IranMahmood TajbakhshDepartment of Organic Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar 47416-95447, IranSepideh TanrehDepartment of Nanochemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, IranRosa Pahlavan NejadDepartment of Chemistry, Shahid Beheshti University, G.C., Tehran 1983963113, IranMahboubeh SepahvandDepartment of Chemistry, Faculty of Science Arak Branch, Islamic Azad University, Arak, IranMahyar RezvaniDepartment of Organic Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar 47416-95447, Iran

2024en

ABI

Annotatsiya

(h-BN). Quantum theory of atoms in molecules (QTAIM) investigations is employed to scrutinize the nature of the INH/nanosheet interactions. The QTAIM analysis reveals that the interaction of the INH molecule and h-SiC has a partially covalent nature, while INH/h-AlN model electrostatic interaction occurs in the system and noncovalent and electrostatic interaction for the INH/h-BN model. Finally, the state-of-the-art DFT-MD simulations utilized in this study can mimic ambient conditions. The results obtained from the MD simulation show that it takes more time to bond the INH drug and h-SiC, and the INH/h-SiC system becomes stable. The results of the current research demonstrate the potential of h-SiC as a suitable sensor and drug delivery platform for INH drugs to remedy tuberculosis.

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DOI: 10.1039/d3cp05457h

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