Cancer has risen in recent years, prompting extensive research by scholars in the field [[1], [2], [3], [4], [5], [6]]. The drug discovery and development process save lives and improve the quality of life for millions of people [[7], [8], [9]]. As an instance, Zhao et al., [[10], [11], [12]] examined how colonic lysine homocysteinylation inhibits DNA damage repair in colorectal cancer. Their findings suggested that during DNA damage stress, elevated levels of K-Hcy cause the DNA damage to accumulate and cancerous cells to proliferate. Chemotherapy remains as one of the widely utilized methods for cancer treatment; however, the efficacy of anticancer drugs is often limited by their toxicity and associated side effects [13,14]. Consequently, one of the significant and challenging issues has been the targeted delivery of these medications to cancerous tissues [[15], [16], [17], [18]]. Nanotechnology has been considered pivotal in the medical sector [[19], [20], [21]]. Nanostructures designed for targeted drug delivery to specific areas of the body represent a significant challenge in the realm of cancer therapy. Furthermore, the development of nanostructured therapeutic carriers has seen considerable progress in the management of intracellular diseases. A substantial amount of research has been conducted on their characteristics, highlighting their potential as an effective pulmonary drug delivery system for treating tuberculosis [[22], [23], [24]]. Tuberculosis, commonly referred to as TB, is a prevalent and lethal infectious disease caused by the bacterium Mycobacterium tuberculosis. Based on the estimations, approximately two million fatalities occur annually due to TB-caused illnesses. [25]. Isoniazid (with brand names such as Nydrazid and Laniazid), originally called Isonicotinylhydrazine, is one of the organic compounds that was the first medication developed to prevent treat tuberculosis [26]. Isoniazid has been utilized effectively in the treatment of TB since 1952 [27].

Two-dimensional nanomaterials are characterized by their great surface-to-volume ratios as well as their layered architecture with high thinness, which facilitates prolonged therapeutic release and loading [28]. Consequently, due to their superior specific surface area and exceptional physical/chemical properties, two-dimensional nanomaterials have recently garnered significant attention as platforms for cancer drug delivery [29]. Additionally, their unique attributes, akin to those of graphene (e.g., reduced toxicity, excellent chemical/structural stability as well as expansive surface areas) have further contributed to their appeal [30]. Morteza Vatanparast and Shariatinia previously employed h-BN nanosheets in the development of an anticancer drug delivery system through DFT simulations [31]. Similarly, Wang et al. utilized Gr and Gr-based nanosheets as nanocarriers for treating cancers [32]. Additionally, T-Gr, a two-dimensional carbon allotrope characterized by tetra rings, has been investigated as a potential nanocarrier using first-principles DFT simulations [32]. Siqi et al. employed density functional theory to investigate the adhesion behaviour of T-Gr as drug delivery vehicles, specifically for 6-thioguanine (T), 5-fluorouracil (F) and 6-mercaptopurine (M), proposing that these nanosheets could serve as effective nanocarriers for these pharmaceuticals [33]. This research further examines the feasibility of utilizing a T-Gr analogue, referred to as tetragonal aluminum nitride (T-AlN), as a nanocarrier for drug delivery, taking into account the unique and exceptional properties associated with this class of nanomaterials. It is important to highlight that the thermodynamic and mechanical stability of T-AlN has been validated in prior research [34].

Within this work, the effects of isoniazid (INZ) on the electronic attributes of both pure and T-AlN were investigated by performing DFT calculations and NBO analyses. The adhesion energy and the net electron transfer associated with the interactions between INZ and-AlN. The findings of this work could serve as a catalyst for experimental initiatives aimed at refining and optimizing INH treatment, thereby enhancing human health. Additionally, the results may offer valuable information on the formulation of nanocarriers for INZ in the context of cancer therapeutics. Furthermore, the interactions between the T-AlN and INZ were investigated by evaluating the solvent effect, workfunction and quantum molecular descriptors.