Application Of Nanotechnology Research Articles

Application of Common Culinary Herbs for the Development of Bioactive Materials.

Hyssop (Hyssopus officinalis L.) and oregano (Origanum vulgare L.), traditionally used for their antimicrobial properties, can be considered viable candidates for nanotechnology applications, in particular for the phytosynthesis of metal nanoparticles. The present work aims to evaluate the potential application of hyssop and oregano for the phytosynthesis of silver nanoparticles, as well as to evaluate the biological activities of their extracts and obtained nanoparticles (antioxidant potential, as well as cell viability, inflammation level and cytotoxicity in human fibroblasts HFIB-G cell line studies). In order to obtain natural extracts, two extraction methods were applied (classical temperature extraction and microwave-assisted extraction), with the extraction method having a major influence on their composition, as demonstrated by both the total phenolic compounds (significantly higher for the microwave-assisted extraction; the oregano extracts had consistently higher TPC values, compared with the hyssop extracts) and in terms of individual components identified via HPLC. The obtained nanoparticles ware characterized via X-ray diffraction (XRD) and transmission electron microscopy (TEM), with the lowest dimension nanoparticles being recorded for the nanoparticles obtained using the oregano microwave extract (crystallite size 2.94 nm through XRD, average diameter 10 nm via TEM). The extract composition and particle size also influenced the antioxidant properties (over 60% DPPH inhibition being recorded for the NPs obtained using the oregano microwave extract). Cell viability was not affected at the lowest tested concentrations, which can be correlated with the nitric oxide level. Cell membrane integrity was not affected after exposure to classic temperature hyssop extract-NPs, while the other samples led to a significant LDH increase.

Green synthesis of nanocomposite based on magnetic hydroxyapatite using Falcaria vulgaris Bernh leaf extract to remove tartrazine dye from aqueous solution

To mitigate the adverse impacts of water pollution, the application of nanotechnology in dye removal and by-product reduction has the potential to establish a sustainable potable water supply. For these methodologies, the materials must involve exhibit qualities such as simplicity, high efficiency, eco-friendliness, reusability, and affordability. This study presents a novel porous magnetic hydroxyapatite nanocomposite coated with zinc oxide (Fe3O4@HAP@ZnO). Initially, zinc oxide nanoparticles were generated via a green synthesis method, where a zinc nitrate solution was combined with an aqueous extract from the Falcaria Vulgaris Bernh plant, serving as a reducing and stabilizing agent. These were then coated onto the magnetic hydroxyapatite.Verification of successful nanocomposite synthesis was obtained through X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), and X-ray spectroscopy (EDS), vibrating-sample magnetometer (VSM), High-resolution transmission electron microscopy (HRTEM) and scanning electron microscopy (SEM) images further substantiated these results. The synthesized nanocomposite exhibited a normal particle size distribution of approximately 89 nm. To achieve maximal decolorization efficiency, pertinent parameters were scrutinized and optimized through a detailed experimental design. Under optimal conditions, the nanocomposite's ability to decolorize tartrazine dye in an aqueous solution was evaluated. Remarkably, the highest observed efficiency approached 98 %, employing 0.07 g of the nanocomposite at 90 degrees Celsius, pH 6.4, over a span of 30 min. Further exploration of the nanocomposite's reusability revealed it could sustain an efficiency exceeding 90 % across 11 successive cycles, boasting an impressive capacity of 1398 (mgg-1).

Current Advances and Applications in CRISPR-Cas Technology, Plant Sciences and Nanotechnology

The CRISPR toolbox can perform precise programmable genetic sequence insertions to the development of new technologies. The Cas9 nuclease is one of the proteins that make up the so-called genetic scissors, a system of directed cutting of foreign DNA and, RNA that is the subject of extensive research among all known Cas proteins. The correction of alpha1 antitrypsin deficiency and cancer immunotherapy are two important therapeutic development scenarios where HDR-mediated CRISPR-Cas9 editing has demonstrated encouraging outcomes in the clinical testing. Protospacers are DNA segments that are targeted by the prokaryotic immune system and resemble the corresponding spacers at the CRISPR locus, with the exception of the PAM motif. The transpiration is the loss of water by a plant, mostly through the stomata on its leaves. Drought is a dangerous occurrence that significantly affects how well plants perform. It sets off physiological and biochemical processes that help the plant withstand drought by lessening its impacts. Medicinal plants and other soil-grown agricultural goods are often impacted by oil pollution. The existence of hazardous heavy metals in the soil, such as cadmium, mercury, lead, chromium, arsenic, nickel, copper, and zinc, is one of the many other explanations for why some bacteria and germs have become resistant to medications this century.

A Novel Approach for Colloidal Lithography: From Dry Particle Assembly to High-Throughput Nanofabrication.

We introduce a novel approach for colloidal lithography based on the dry particle assembly into a dense monolayer on an elastomer, followed by mechanical transfer to a substrate of any material and curvature. This method can be implemented either manually or automatically and it produces large area patterns with the quality obtained by the state-of-the-art colloidal lithography at a very high throughput. We first demonstrated the fabrication of nanopatterns with a periodicity ranging between 200 nm and 2 μm. We then demonstrated two nanotechnological applications of this approach. The first one is antireflective structures, fabricated on silicon and sapphire, with different geometries including arrays of bumps and holes and adjusted for different spectral ranges. The second one is smart 3D nanostructures for mechanostimulation of T cells that are used for their effective proliferation, with potential application in cancer immunotherapy. This new approach unleashes the potential of bottom-up nanofabrication and paves the way for nanoscale devices and systems in numerous applications.

Fabrication of Metal Contacts on Silicon Nanopillars: The Role of Surface Termination and Defectivity.

The application of nanotechnology in developing novel thermoelectric materials has yielded remarkable advancements in material efficiency. In many instances, dimensional constraints have resulted in a beneficial decoupling of thermal conductivity and power factor, leading to large increases in the achievable thermoelectric figure of merit (ZT). For instance, the ZT of silicon increases by nearly two orders of magnitude when transitioning from bulk single crystals to nanowires. Metal-assisted chemical etching offers a viable, low-cost route for preparing silicon nanopillars for use in thermoelectric devices. The aim of this paper is to review strategies for obtaining high-density forests of Si nanopillars and achieving high-quality contacts on them. We will discuss how electroplating can be used for this aim. As an alternative, nanopillars can be embedded into appropriate electrical and thermal insulators, with contacts made by metal evaporation on uncapped nanopillar tips. In both cases, it will be shown how achieving control over surface termination and defectivity is of paramount importance, demonstrating how a judicious control of defectivity enhances contact quality.

Comparative Studies of Phonon Frequency Spectrum of HTSCs GdBa2Cu3O7 and SmBa2Cu3O7 Through Normal Co-Ordinate Analysis

The prime application of Nano technology is High temperature superconductor. The Raman spectroscopy of HTSC explains that the role played by the phonons in the mechanism of superconductivity in the perovskite family of superconductors is not fully understood although a large series of experimental results has shown considerable coupling of some phonons to electronic excitation in these systems. Optical spectroscopy and especially Raman and Infrared spectroscopy revealed strong direct influences of the changes in the electronic states to the phonon at the center of the Brillouin. However, it is indispensable to have a precise knowledge of the zone –boundary phonons to investigate the contribution of electron-phonon coupling to Tc which can be achieved by neutron scattering techniques. The most commonly employed model is the valence force field model for computing phonon frequencies based on stretching bond and bending bond coordinates. Such models have the advantage of being well adopted to describe a covalent bonding but ignored the long–range Coulomb forces and wave vector dependence of the phonon spectrum. Even though a fairly good amount of literature is available on the vibrational spectra of high temperature superconductors, still some specific feature in the experimental vibration spectra could not be assigned reliable to a definite type of vibration. Hence a normal coordinate analysis (NCA) which is applicable to zero wave-vector normal-mode vibrations have been carried out for the high temperature superconductors and the assignment of specific features like phonon softening and hardening were looked in for the clear understanding of the superconducting mechanism in these new class materials. In the normal coordinate analysis, PED play an important role for characterization of the relative contributions from each internal coordinate to the total potential energy associated with particular normal coordinate of the molecule. The contribution to the potential energy from the individual diagonal elements give rise to a conceptual link between the empirical analysis of infrared spectra of complex molecules dealing with characteristic group frequencies and the theoretical approach from the computation of the normal modes. NCA gives complete assessment of all normal vibration modes of the system.

Nanotechnology in Construction: Innovations, Applications, and Impacts

Nanotechnology has emerged as a transformative force in the construction industry, revolutionizing traditional building materials and methods. This paper delves into the multifaceted applications of nanotechnology in construction, focusing on its impact on building coatings, materials, colors, insulation, and sensors. By incorporating nanoparticles like carbon nanotubes and titanium dioxide, construction materials gain enhanced mechanical properties and durability. Nano-coatings applied to surfaces such as glass, wood, and concrete offer benefits like water repellence, UV resistance, and antibacterial properties, contributing to energy efficiency and cost savings. Furthermore, advancements in self[1]healing concrete, fire-resistant glass, and smart surfaces demonstrate the potential of nanotechnology to address longstanding challenges in construction. The paper also explores the use of nanotechnology in paints, insulation, and sensors, highlighting innovations such as self-cleaning paints, antistatic coatings, and nano-acoustic insulators. Overall, the integration of nanotechnology into the construction sector promises improved product quality, energy efficiency, and longevity, heralding a new era of sustainable and resilient built environments.

Evaluation of Advanced Nanomaterials for Cancer Diagnosis and Treatment.

Cancer is a persistent global disease and a threat to the human species, with numerous cases reported every year. Over recent decades, a steady but slowly increasing mortality rate has been observed. While many attempts have been made using conventional methods alone as a theragnostic strategy, they have yielded very little success. Most of the shortcomings of such conventional methods can be attributed to the high demands of industrial growth and ever-increasing environmental pollution. This requires some high-tech biomedical interventions and other solutions. Thus, researchers have been compelled to explore alternative methods. This has brought much attention to nanotechnology applications, specifically magnetic nanomaterials, as the sole or conjugated theragnostic methods. The exponential growth of nanomaterials with overlapping applications in various fields is due to their potential properties, which depend on the type of synthesis route used. Either top-down or bottom-up strategies synthesize various types of NPs. The top-down only branches out to one method, i.e., physical, and the bottom-up has two methods, chemical and biological syntheses. This review highlights some synthesis techniques, the types of nanoparticle properties each technique produces, and their potential use in the biomedical field, more specifically for cancer. Despite the evident drawbacks, the success achieved in furthering nanoparticle applications to more complex cancer stages and locations is unmatched.

Using machine learning with atomistic surface and local water features to predict heterogeneous ice nucleation.

Heterogeneous ice nucleation (HIN) has applications in climate science, nanotechnology, and cryopreservation. Ice nucleation on the earth's surface or in the atmosphere usually occurs heterogeneously involving foreign substrates, known as ice nucleating particles (INPs). Experiments identify good INPs but lack sufficient microscopic resolution to answer the basic question: What makes a good INP? We employ molecular dynamics (MD) simulations in combination with machine learning (ML) to address this question. Often, the large amount of computational cost required to cross the nucleation barrier and observe HIN in MD simulations is a practical limitation. We use information obtained from short MD simulations of atomistic surface and water models to predict the likelihood of HIN. We consider 153 atomistic substrates with some surfaces differing in elemental composition and others only in terms of lattice parameters, surface morphology, or surface charges. A range of water features near the surface (local) are extracted from short MD simulations over a time interval (≤300 ns) where ice nucleation has not initiated. Three ML classification models, Random Forest (RF), support vector machine, and Gaussian process classification are considered, and the accuracies achieved by all three approaches lie within their statistical uncertainties. Including local water features is essential for accurate prediction. The accuracy of our best RF classification model obtained including both surface and local water features is 0.89 ± 0.05. A similar accuracy can be achieved including only local water features, suggesting that the important surface properties are largely captured by the local water features. Some important features identified by ML analysis are local icelike structures, water density and polarization profiles perpendicular to the surface, and the two-dimensional lattice match to ice. We expect that this work, with its strong focus on realistic surface models, will serve as a guide to the identification or design of substrates that can promote or discourage ice nucleation.

Design and Assessment of Boswellia Nanofibers for Diabetes Wound Healing

Diabetic wounds present a major healthcare challenge because they frequently result in serious side effects and chronic, non-healing ulcers. The application of nanotechnology in the creation of sophisticated wound dressings has demonstrated encouraging outcomes in accelerating the healing of wounds. Particularly, nanofiber-based dressings have drawn interest because of their large surface area, porosity, and capacity to replicate the extracellular matrix, which creates the perfect surroundings for attachment of cells, growth, and differentiation. This review emphasizes the various materials and methods utilized in the preparation of nanofiber dressings, with a particular focus on their application in the treatment of diabetic wounds. Herbs and plant extracts are among the synthetic and natural polymers that have been added to nanofibers to improve their medicinal qualities. These materials provide mechanical support and possess bioactive components that promote wound healing, such as anti-inflammatory, antimicrobial, and antioxidant properties. Boswellia resin from Boswellia serrata, PVP, and PCL was obtained, and nanofibers were electrospinning to form them. The formulated nanofibers were further evaluated for entrapment efficiency, swelling index and moisture content. The in-vitro study showed formulation NF3 has the highest drug release. scanning electron microscopy (SEM) studies revealed a uniform surface of nanofiber mat.

Advancements in bionanotechnological applications for climate-smart agriculture and food production

Due to the significant challenges of growing global population and climate change, the agriculture and food industries are facing a continued demand for improving productivity. The integration of nanotechnology in food and agriculture has been envisioned to supply abundant alternative avenues for the crop improvement and food security. To meet these challenges, nanotechnology has made remarkable advancements in agricultural sciences, resulting in numerous beneficial impacts on crop yield and productivity. The key areas of nano-based agriculture aim to enhance food quality, optimized fertilizer doses, reduced agricultural inputs, and improved nutrient uptake by plants from the soil. Additionally, employing minimal hazardous agrochemicals, lowering fertilizer losses, solidification of soil and water quality, and managing nutrient supply efficiently are attributed to the advantages of nanomaterials. In future, the continued efforts and convergence of agriculture and nanotechnology offers promising benefits such as equipping plants with cutting-edge nanotools to combat abiotic (drought, salt, and temperature) and biotic (insects and diseases) stresses, precise and rapid diagnostics, and maximizing utilization of available resources. The ultimate goal in agricultural sciences is to achieve sustainable food production, which forms the backdrop for harnessing the properties of nanomaterials to enhance crop productivity and address widening growing climate challenges. In summary, the extensive applications of nanotechnology in agriculture are anticipated to support climate-smart crop cultivation.

Nano-Food Farming: Toward Sustainable Applications of Proteins, Mushrooms, Nano-Nutrients, and Nanofibers

The relationship between agriculture and food is very close. It is impossible to produce adequate crops for global food security without proper farm management. Farming practices represent direct and indirect controlling factors in terms of global food security. Farming management practices influence agro-food production from seed germination through to the post-harvest treatments. Nano-farming utilizes nanotechnologies for agricultural food production. This review covers four key components of nano-farming: nano-mushroom production, protein-based nanoparticles, nano-nutrients, and nanofibers. This provides a comprehensive overview of the potential applications of nanotechnology in agriculture. The role of these components will be discussed in relation to the challenges faced and solutions required to achieve sustainable agricultural production. Edible mushrooms are important to food security because they are a nutritious food source and can produce nanoparticles that can be used in the production of other food sources. Protein-based nanoparticles have considerable potential in the delivery of bioactives as carriers and other applications. Nano-nutrients (mainly nano-selenium, nano-tellurium and carbon nanodots) have crucial impacts on the nutrient status of plant-based foods. Carbon nanodots and other carbon-based nanomaterials have the potential to influence agricultural crops positively. There are promising applications of nanofibers in food packaging, safety and processing. However, further research is needed to understand the impacts and potential risks of nanomaterials in the food production system.

Current developments and future perspectives of nanotechnology in orthopedic implants: an updated review.

Orthopedic implants are the most commonly used fracture fixation devices for facilitating the growth and development of incipient bone and treating bone diseases and defects. However, most orthopedic implants suffer from various drawbacks and complications, including bacterial adhesion, poor cell proliferation, and limited resistance to corrosion. One of the major drawbacks of currently available orthopedic implants is their inadequate osseointegration at the tissue-implant interface. This leads to loosening as a result of immunological rejection, wear debris formation, low mechanical fixation, and implant-related infections. Nanotechnology holds the promise to offer a wide range of innovative technologies for use in translational orthopedic research. Nanomaterials have great potential for use in orthopedic applications due to their exceptional tribological qualities, high resistance to wear and tear, ability to maintain drug release, capacity for osseointegration, and capability to regenerate tissue. Furthermore, nanostructured materials possess the ability to mimic the features and hierarchical structure of native bones. They facilitate cell proliferation, decrease the rate of infection, and prevent biofilm formation, among other diverse functions. The emergence of nanostructured polymers, metals, ceramics, and carbon materials has enabled novel approaches in orthopaedic research. This review provides a concise overview of nanotechnology-based biomaterials utilized in orthopedics, encompassing metallic and nonmetallic nanomaterials. A further overview is provided regarding the biomedical applications of nanotechnology-based biomaterials, including their application in orthopedics for drug delivery systems and bone tissue engineering to facilitate scaffold preparation, surface modification of implantable materials to improve their osteointegration properties, and treatment of musculoskeletal infections. Hence, this review article offers a contemporary overview of the current applications of nanotechnology in orthopedic implants and bone tissue engineering, as well as its prospective future applications.

Comprehensive review on developments in starch-based films along with active ingredients for sustainable food packaging

Starch-based films have gained significant attention in the food packaging industry due to their potential to address environmental concerns and provide sustainable packaging solutions. This comprehensive review consolidates recent advancements in starch-based films utilized for sustainable food packaging, emphasizing the integration of active ingredients. Active ingredients play a crucial role in enhancing the functionality and performance of starch-based films. The review begins by depicting the structural composition of starch and its processing techniques, highlighting the factors influencing film properties such as mechanical strength, barrier performance, and biodegradability. It elucidates the methods employed to enhance the functional attributes of starch-based films, including blending with various biopolymers, starch-based nanocomposites, and to achieve superior film characteristics. Furthermore, the review explores the incorporation of active ingredients into starch-based matrices, encompassing antimicrobial agents, antioxidants, and oxygen scavengers. It scrutinizes the methodologies used for incorporating these components into films, assessing their efficacy in extending shelf life, preserving food quality, and ensuring safety. Finally, the review critically evaluates the challenges and limitations encountered in the development of starch-based films, addressing issues related to moisture sensitivity, mechanical properties, and scalability. Lastly, the review outlines future research directions, emphasizing the need for multifaceted approaches involving innovative processing techniques, nanotechnology applications, and sustainable sourcing of raw materials to further enhance the efficacy and applicability of starch-based films in sustainable food packaging.

Garrett approximation for quantum dots

An approximation previously proposed by Garrett to evaluate the en- ergy level of a particle in a finite square well using the expression of the corresponding level in an infinite one is extended to a spherical well. In this way, simple analytical approximations are obtained for the energy levels of a particle in a spherical cavity with penetrable walls, knowing the exact values of the corresponding levels in a similar cav- ity, with impenetrable walls. The relative errors of this approximation are of order of about 10−3. This approach can be extended to slightly deformed spherical dots (ellip- soidal dots with a small eccentricity), with interesting applications in nanophysics and nanotechnology.

The Stability Prediction and Epitaxial Growth of Boron Nitride Nanodots on Different Substrates.

Boron nitride (BN) is a wide-bandgap material for various applications in modern nanotechnologies. In the technology of material science, computational calculations are prerequisites for experimental works, enabling precise property prediction and guidance. First-principles methods such as density functional theory (DFT) are capable of capturing the accurate physical properties of materials. However, they are limited to very small nanoparticle sizes (<2 nm in diameter) due to their computational costs. In this study, we present, for the first time, an important computational approach to DFT calculations for BN materials deposited on different substrates. In particular, we predict the total energy and cohesive energy of a variety of face-centered cubic (FCC) and hexagonal close-packed (HCP) boron nitrides on different substrates (Ni, MoS2, and Al2O3). Hexagonal boron nitride (h-BN) is the most stable phase according to our DFT calculation of cohesive energy. Moreover, an experimental validation equipped with a molecular beam epitaxy system for the epitaxial growth of h-BN nanodots on Ni and MoS2 substrates is proposed to confirm the results of the DFT calculations in this report.

Innovations and Future Trends in Storage Pest Management

Current innovations and future trends in storage pest management, with a specific focus on the Indian context. The critical role of effective pest management in agriculture and food security is underscored, considering its impact on economic stability and public health. It begins by detailing the challenges faced in storage pest management, including the variety of pests like insects and rodents, and the damage they inflict on stored agricultural products. It critiques the limitations of traditional pest management methods, particularly chemical control, and highlights emerging issues such as climate change effects and pesticide resistance. The core examines the latest innovations in storage pest management. Advanced chemical approaches like novel pesticides and controlled release formulations are discussed, alongside the rise of nanotechnology applications in pest control, including nano-pesticides and smart delivery systems. The emergence of biological control innovations, particularly new biocontrol agents, and genetic control strategies like the sterile insect technique, marks a significant shift towards more sustainable pest management methods. Additionally, It explores developments in physical and mechanical control methods, emphasizing improved storage facilities and environmental control techniques. Integrated Pest Management (IPM) approaches are identified as a key future trend, promoting holistic and sustainable strategies, with case studies underscoring their success and practical application. It also addresses the vital role of policy and regulatory developments, considering the impact of global regulations and the importance of international cooperation and standards in shaping pest management practices in India. Ethical and environmental considerations form a crucial part of the discourse, focusing on the ecological impact of pest management and the balance between control measures and conservation efforts. It concludes with an examination of practical applications and case studies, providing insights into real-world challenges and the strategies employed to overcome them. Overall, It offers a thorough analysis of the state-of-the-art in storage pest management, highlighting the intersection of innovation, sustainability, and practicality. It aims to provide valuable guidance for researchers, policymakers, and practitioners in the field, contributing to the advancement of more effective, environmentally responsible, and sustainable pest management strategies in India.

Three-Dimensional Optothermal Manipulation of Light-Absorbing Particles in Phase-Change Gel Media.

Rational manipulation and assembly of discrete colloidal particles into architected superstructures have enabled several applications in materials science and nanotechnology. Optical manipulation techniques, typically operated in fluid media, facilitate the precise arrangement of colloidal particles into superstructures by using focused laser beams. However, as the optical energy is turned off, the inherent Brownian motion of the particles in fluid media impedes the retention and reconfiguration of such superstructures. Overcoming this fundamental limitation, we present on-demand, three-dimensional (3D) optical manipulation of colloidal particles in a phase-change solid medium made of surfactant bilayers. Unlike liquid crystal media, the lack of fluid flow within the bilayer media enables the assembly and retention of colloids for diverse spatial configurations. By utilizing the optically controlled temperature-dependent interactions between the particles and their surrounding media, we experimentally exhibit the holonomic microscale control of diverse particles for repeatable, reconfigurable, and controlled colloidal arrangements in 3D. Finally, we demonstrate tunable light-matter interactions between the particles and 2D materials by successfully manipulating and retaining these particles at fixed distances from the 2D material layers. Our experimental results demonstrate that the particles can be retained for over 120 days without any change in their relative positions or degradation in the bilayers. With the capability of arranging particles in 3D configurations with long-term stability, our platform pushes the frontiers of optical manipulation for distinct applications such as metamaterial fabrication, information storage, and security.

Spatially Amplified and Rigid Junction in Diblock Copolymers: Reduced Microphase Separation Size via Interface Expansion.

We introduce an approach in diblock copolymer design, where modifying the junction point with rigid bulky monomer expands the cross-sectional area of the interface and leads to a decrease in the repeat period. Using living anionic polymerization, we synthesized a series of dialkynyl midfunctionalized poly(styrene-b-methyl methacrylate) (PSM-DA) and functionalized them using the thiol-alkyne click reaction with specifically selected rigid bulky monomers: PSS-(3-mercapto)propyl-heptaisobutyl substituted (PSS) and 1-adamantanethiol (ADA). This modification, though involving only a single monomer unit within the diblock copolymer structure, brought about a significant reduction in domain size, with PSS and ADA reducing it by 18% and 15%, respectively. The results indicate a method for reducing the domain sizes of block copolymers, which could lead to advancements in lithography and various nanotechnological applications.

The first-principles study of pure and doped g-CN nanosheet as a drug delivery system

Nanomaterials are increasingly being studied for their potential to serve as drug delivery systems that can transport anticancer drugs directly to tumor cells, thereby minimizing side effects and enhancing treatment effectiveness. This innovative application of nanotechnology holds significant promise in the field of biomedicine. Within the current piece of research, pure graphitic carbon nitride nanosheet (PC3NNS) and Si-doped C3NNS (C3NNS) were selected as a drug delivery system (DDS) for examining the distribution and bioavailability of 6-Mercaptopurine (6-MP) on cancerous cells through the DFT. After doping the Si atom, the attributes of PC3NNS changed, thereby increasing the adhesion process of 6-MP. The adhesion energy of the Si@C3NNS was in the range of 5.5 eV, which demonstrated that it was highly stable. The current work demonstrated the poor adhesion of 6-MP on the PC3NNS with the adhesion energy of approximately −1.72 eV and −2.83 eV in water and gaseous phases respectively. The adhesion energy increased by around 96.21 % after the Si atom was doped on the PC3NNS. The non-covalent interaction (NCI) analysis and the reduced density gradient (RDG) map analysis were performed to examination the main interactions between nanosheet and drug. It was demonstrated that NCIs played a key role in the adhesion of 6-MP in the complex of 6-MP@Si-C3N. Moreover, the NCI analysis demonstrated the significant impact of van der Waals interactions upon the interactions between 6-MP and the nanosheets. The current work can provide insights into the application of C3NNSs as promising drug carriers for many drugs in targeted DDSs.