Inflammatory bowel disease (IBD) is intricately associated with cancer development and poses significant challenges in terms of treatment on a global scale [1]. Cyclooxygenase-2 (COX-2), an induced isoform, is notably expressed in the context of IBD [2]. Clinical investigations have established a strong correlation between COX-2 expression levels and the progression of IBD [3]. Ursolic acid (UA) is recognized for its anti-inflammatory, hepatocellular carcinoma, and anti-tumor properties [[4], [5], [6]]. It has been demonstrated that UA can effectively induce apoptosis and inhibit angiogenesis through the suppression of COX-2 expression [6]. Nevertheless, the clinical utilization of UA is hindered by several factors, particularly its limited water solubility, which results in low bioavailability and suboptimal pharmacokinetics, thereby constraining its therapeutic efficacy [7]. The relatively short half-life and low bioavailability of UA further restrict its clinical application [8].

To enhance the water solubility and bioavailability of UA, various nanotechnology-based drug delivery systems have been developed [9,10]. An appropriately designed drug carrier can facilitate the effective and rapid release of UA, potentially amplifying its anti-inflammatory and anti-tumor effects [11]. Recent years have witnessed a growing interest in the drug delivery capabilities of two-dimensional (2D) nanomaterials, as their exceptional properties offer considerable advantages for the treatment of diverse diseases [12]. The swift advancement of 2D-based drug delivery systems holds significant promise for biomedical research [13].

In Khudhair's study, circumcoronene (CC) and boron nitride circumcoronene (BNCC) were used as carriers for the anticancer drug floxuridine [14]. Ajeel et al. investigated the electronic, thermochemical, and vibrational properties of single-walled carbon nanotubes [15]. Khudhair et al. examined the properties of bilayer circumcoronene (CC2L) and boron nitride bilayer circumcoronene (BNCC2L) as drug carriers [16]. Additionally, Khudhair et al. studied the properties of C2B and C2O as anticancer drug carriers using theoretical methods [17]. Studies have demonstrated that boron nitride graphene nanoribbons exhibit favorable adsorption properties for anticancer drugs [18]. Furthermore, it has been reported that C3N3 and B3O3 substrates show an electrical response to these medications [19]. Li et al. developed a graphene oxide nanocarrier for dual-drug chemo-phototherapy to overcome drug resistance in cancer [20]. Zhao et al. summarize the detailed biomedical applications of GBNs, including drug and gene delivery, bioimaging, and tissue engineering [21].

The general formula for transition metal dichalcogenides (TMDs) is represented as MX2, where M denotes transition metals from groups 4 to 10 of the periodic table, and X signifies chalcogen elements [22]. The diverse coordination ranges of metal atoms within TMDs result in markedly different structural phases, thereby offering significant flexibility in cargo loading capabilities [23]. Wang employed density functional theory (DFT) methods to investigate the potential of platinum diselenide (PtSe2) as a therapeutic agent for spinal cord injuries, revealing that PtSe2 can effectively facilitate the temperature-controlled release of drug molecules [24]. Among the TMDs, platinum disulfide (PtS2) has garnered considerable interest due to its superior physicochemical properties and exceptional adsorption characteristics [25]. Compared to MoS2 and WS2, PtS2 demonstrates higher environmental stability and compatibility [26]. However, its performance as a drug carrier material has not yet been studied.

This study utilizes first-principles computational methods to assess the potential of transition metal sulfide PtS2 as a delivery vehicle for Ursolic acid (UA). Initially, a monolayer molecular model of PtS2 was constructed, and its structural stability was evaluated through phonon spectra and ab initio molecular dynamics (AIMD) simulations. The adsorption characteristics, electronic properties, and optical properties of PtS2 concerning UA molecule adsorption were modulated using strain techniques. The study further assessed the capability of PtS2 in effectively promoting the temperature-controlled release of drug molecules. The findings of this research are expected to advance the application of two-dimensional nanomaterials in drug delivery systems aimed at anti-cancer and anti-inflammatory therapies.