Self-assembled belt[12]pyridine nanotube for the adsorption and removal of anti-TB drugs from wastewater

Abstract

Environmental safety is a major concern of today's world, and it has attracted the attention of the scientific research community. The environment gets contaminated due to various toxic drugs and pharmaceutical toxins coming from different sources. Therefore, removing these toxins is necessary for making the environment greener and safer. Nanomaterials are excellent candidates for adsorption and removal of harmful materials due to their unique properties. Herein we have studied self-assembled nanotube based on belt[12]pyridine (2-(12BPy)) as an adsorbent for the removal of antituberculosis drugs i.e. isoniazid (INZ) and pyrazinamide (PZA). The adsorption ability is studied by considering the adsorption energy (Eads), non-covalent interaction index analysis (NCI), quantum theory of atoms in molecules (QTAIM), energy decomposition analysis (EDA), charge transfer via natural bond orbital analysis (NBO) and electron localization function (ELF), and dipole moment. The results indicate strong adsorption of selected drugs with self-assembled nanotube without altering the electronic properties. Recovery time of the complexes is also calculated to understand the regeneration of the nanotube. Results also demonstrate that van der Waals forces are major contributor in the adsorption of drug molecules within the nanotube. Our results indicate that belt[12]pyridine (2-(12BPy)) nanotube can be used as an adsorbent for the removal of toxic drug molecules from the environment. This research will benefit the scientists working in the field of new sensors for biological components and materials.