Investigating the effect of heat flux on tetracycline absorption by bio-MOF-11 nanostructure: A molecular dynamics approach

Abstract

Tetracycline is a type of antibiotic that falls under the category of antibiotics. Studying the absorption process of Tetracycline by bio-MOF-11 carrier is important for enhancing drug delivery efficiency, optimizing dosage, and increasing bioavailability, ultimately improving treatment outcomes and potentially leading to the development of new therapies. The present study examined the effect of variable amplitude heat flux (HF) on the bio-MOF-11 carriers' ability to absorb tetracycline. Various parameters were assessed and documented using molecular dynamics simulation and LAMMPS software, including the mean square displacement, number of drug particles, diffusion coefficient, and interaction energy. The results show that by increasing heat flux to 0.04 W/m2, the interaction energy became more negative, decreasing from −1376.35 to −1549.35 kcal/mol. Both mean square displacement and diffusion coefficient increased from 72.906 Å2 and 75.69 28 nm2/ns to 79.745 Å2 and 83.28 nm2/ns, respectively. Also, the number of penetrated Tetracycline-Drug in bio-MOF-11 carriers increased to 606, but it decreased to 520 with a further increase in HF to 0.08 W/m2. The different ways that heat affected adsorption process within the MOF structure may be the cause of this change. The first improvement in penetration can be a sign of improved drug binding and mobility at a moderate HFA. In contrast, the subsequent decrease at higher HFA levels could suggest that excessive heat disrupts the adsorption mechanism, potentially affecting the stability and efficiency of drug delivery within the system.