Nanomaterials such as graphene, phosphorene, and MoS2 hold great potential for medical applications. The arrangement of MoS2 significantly influences its behavior. MoS2 exhibits varied crystal structures depending on the arrangement of its atoms [1]. The unique structure of these nanomaterials facilitates drug delivery, tissue engineering, and antibacterial activity. The precise interaction between MoS2 and biomolecules at the atomic level plays a crucial role in its compatibility with biological systems and its potential medical applications. However, excessive use of MoS2 may pose risks to human health[2]. Certain individuals speculate that the morphology of MoS2 could impact its mobility within the body, potentially leading to accumulation in the liver and spleen. The anticipation and oversight of nano-bio technology can mitigate potential risks[3]. 

These intelligent interactions also influence the adhesion and reactivity of biomolecules on MoS2 surfaces, ultimately dictating the efficacy of the nanomaterial. Understanding these intricate dynamics can aid in enhancing drug delivery systems, deciphering protein sequences, and engineering antibacterial fabrics. Various non-covalent forces govern the interaction between MoS2 and biomolecules [4]. While some researchers have explored the biological interactions of MoS2 at a microscopic level, further research is necessary to fully realize its potential for medical applications[5].

Thorough descriptions of both experimental procedures and computational methodologies are crucial when exploring the biological applications of molybdenum disulfide (MoS2). In research settings, the synthesis of MoS2 samples involves precise preparation techniques such as chemical vapor deposition (CVD), hydrothermal synthesis, or mechanical exfoliation[6]. These methods yield MoS2 with varying morphologies, layer thicknesses, and crystal structures, which significantly influence its behavior in biological systems.

Following synthesis, MoS2 samples undergo meticulous characterization using advanced techniques such as scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD), and Raman spectroscopy[7]. These analytical methods provide detailed insights into the morphology, crystallinity, layer thickness, and structural properties of MoS2, ensuring the consistency and quality of the material used in biological studies. Additionally, computational models play a vital role, particularly when exploring the interactions between MoS2 and biological components[8]. Density functional theory (DFT) calculations are commonly employed to investigate MoS2’s electronic structure, energetics, and bonding characteristics at the atomic level. DFT predictions encompass various properties of MoS2, including bandgap, charge transfer behavior, and adsorption characteristics, all of which are essential for understanding its biological interactions[9-11]. Moreover, molecular dynamics (MD) simulations are utilized to explore MoS2’s dynamic behavior in biological environments. These simulations provide insights into MoS2’s interactions with biological entities such as membranes, proteins, or other biomolecules over time, elucidating its stability, toxicity, and potential biomedical applications[12]. In summary, detailed descriptions of experimental setups and computational methodologies, including the utilization of techniques like DFT and MD simulations, bolster the reliability and reproducibility of research on MoS2’s biological potential. These approaches facilitate a comprehensive understanding of MoS2’s molecular behavior and its implications for biocompatibility and biomedical applications [13]. This study highlights significant aspects regarding the utilization of molybdenum disulfide nanoparticles in biotechnology. In the subsequent sections, we will briefly explore the significant applications of molybdenum disulfide nanoparticles (Fig1). 

  2. Interaction of MoS2 with Various Biomolecules

The interaction between modest particles and 2D nanomaterials is crucial in determining the safety of these materials for living organisms[12]. However, conventional methods face challenges in accurately tracking how biomolecules adhere to nanoscale surfaces or undergo structural changes. Density functional theory and molecular dynamics simulations provide valuable insights into the intricate interactions between molecules, offering a detailed understanding of their binding mechanisms[13]. These techniques are commonly employed to investigate molecular interactions and comprehend extremely small systems. This approach elucidates the diverse molecular interactions with MoS2 nanomaterials and their potential applications in various fields[14].

  3. Antibacterial and Wound Therapy

  Understanding how MoS2 interacts with biological membranes is crucial as it impacts cell behavior, environmental effects, and the properties of MoS2
nanomaterials. With harmful microorganisms increasingly developing resistance to antibiotics, there’s a growing need for new materials capable of   effectively combating them while minimizing the risk of resistance[15]. Previous research has  demonstrated the potent antibacterial properties of 2D
nanomaterials like MoS2. Studies conducted by Liu and Roy’s groups revealed that MoS2 nanosheets effectively eliminate both Gram-positive and Gram-negative bacteria[16]. The antimicrobial mechanism involves the interaction of the antibacterial agent wit hlipid membranes and MoS2 through
electrical attraction and weak forces, leading to membrane disruption and leakage of cytoplasmic contents. Additionally, MoS2 inhibits specific cellular processes, including metabolism and respiration, and induces oxidative stress to enhance antimicrobial activity[17]. Further research by Jaiswal et al.

To overcome chitosan’s poor solubility in water, we synthesized lipoic acid modified chitosan (LAMC). Following this, MoS2@PDA is dispersed into the LAMC solution. The resulting LAMC-MoS2@PDA hydrogel is injectable and solidifies under UV light (365 nm), enabling the elimination of pathological bacteria through NIR irradiation and promoting improved wound healing. The results indicate that the composite hydrogel effectively
eliminates bacteria by generating heat and scavenging reactive oxygen species (ROS), thereby enhancing the wound healing process[21].

Another study investigated the use of biocompatible L-cysteine capped MoS2 nanoflowers for antibacterial applications, aiming to understand the underlying mechanisms. Antibacterial tests using the broth dilution method showed that these nanofibers effectively inhibited the growth of both gram-negative and gram-positive bacterial strains in a concentration and timedependent manner[22]. Incubation with 250 μg/mL of MoS2-cys NFs for 6 hours led to over 90% inhibition of E. coli and S. aureus, confirming their potent antibacterial properties. Mechanistic insights suggest that the increased interaction sites and thin nanosheets of MoS2-cys NFs contribute to enhanced antibacterial activity, attributed to membrane damage, ROSdependent, and ROS-independent oxidative stresses. Furthermore, toxicity studies affirmed the high biocompatibility of MoS2-cys NFs. In Figure 3, the bactericidal activity is demonstrated[23]. 

4. Safety of MoS2

As the use of MoS2 nanomaterials in medicine becomes increasingly widespread, researchers are investigating their safety and efficacy for various applications, including wound treatment and internal use. Subsequent evaluations have been conducted to assess the safety profile and potential hazards associated with MoS2 in living organisms [24]. Studies have revealed that MoS2 nanosheets exhibit low toxicity towards different cell types in laboratory settings, with exfoliated MoS2 and WS2 demonstrating lower toxicity compared to materials such as graphene oxide. oreover, investigations on human cells have indicated that fullerenelike MoS2 is non-toxic [25]. When combined with other nanomaterials, MoS2 exhibits enhanced  performance and contributes to advancements in medical research. For instance, the integration of beneficial nanomaterials into MoS2 nano-composites enables targeted drug delivery, improved imaging capabilities, enhanced tissue healing, and precise medical treatments [26-28]. Generally, the safety and compatibility of MoS2 nanomaterials hinge on their intrinsic properties, which can be modified by adjusting their size and shape,  biocompatible employing  polymer coatings, incorporating biomolecules on the surface, and developing composite materials. These modifications expand the potential medical applications of MoS2 while enhancing its interaction with biological substances, thereby improving safety and efficacy [29-30].