Engineered nanoparticles as Selinexor drug delivery systems across the cell membrane and related signaling pathways in cancer cells.

In the present work, molecular dynamics simulation is applied to evaluate the drug carrier efficiency of graphene oxide nanoflake (GONF) for loading of Selinexor (SXR) drug as well as the drug delivery by 2D material through the membrane in aqueous solution. In addition, to investigate the adsorption and penetration of drug-nanocarrier complex into the cell membrane, well-tempered metadynamics simulations and steered molecular dynamics (SMD) simulations were performed. Based on the obtained results, it is evident that intermolecular hydrogen bonds (HBs) and π-π interactions play a significant role in expediting the interaction between drug molecules and the graphene oxide (GO) nanosheet, ultimately resulting in the formation of a stable SXR-GO complex. The Lennard-Jones (L-J) energy value for the interaction of SXR with GONF is calculated to be approximately -98.85 kJ/mol. In the SXR-GONF complex system, the dominant interaction between SXR and GONF is attributed to the L-J term, resulting from the formation of a strong π-π interaction between the drug molecules and the substrate surface. Moreover, our simulations show by decreasing the distance of GONF with respect to cell membrane, the interaction energy of GONF-membrane significantly decrease to -1500 kJ/mol resulting in fast diffusion of SXR-GONF complex toward the bilayer surface that is favored opening the way to natural drug nanocapsule.

Architectural design of anode materials for superior alkali-ion (Li/Na/K) batteries storage.

Developing high-performance anode materials remains a significant challenge for clean energy storage systems. Herein, we investigated the (MXene/MoSe2@C) heterostructure hybrid nanostructure as a superior anode material for application in lithium, sodium, and potassium ion batteries (LIBs, SIBs, and PIBs). Moreover, the anode structure's stability was examined via the open-source Large-scale atomic/molecular massively Parallel Simulator code. Our results indicated that the migration of SIBs toward the anode material is significantly greater than other ions during charge and discharge cycles. Therefore, SIBs systems can be competitive with PIBs and LIBs systems. In addition, the average values of the potential energies for the anode materials/ions complexes are about ~ - 713.65, ~ - 2030.41, and ~ - 912.36 kcal mol-1 in systems LIBs, SIBs, and PIBs, respectively. This study provides a rational design strategy to develop high-performance anode materials in SIBs/PIBs/LIBs systems, which can be developed for other transition metal chalcogenide-based composites as a superior anode of alkali metal ion battery storage systems.

Adsorption Efficiency of Carbon Materials for the Removal of Organic Pollutants: DDT from Aqueous Solution.

Carbon nanotubes (CNTs) are widely used to adsorb organic pollutants from wastewater due to their porous structure, large specific surface area, and unique physical and chemical properties. Examining the interactions between pollutant molecules and carbon nanotubes is an important topic in the applications of nanotubes for the removal of pollutants. In this study, molecular dynamics (MD) and metadynamics simulations were used to investigate the adsorption mechanism of Dichlorodiphenyltrichloroethane (DDT) pollutants on carbon nanotubes. Obtained results revealed that functionalized CNTs (f-CNTs) with active groups exhibited significantly enhanced performance compared to pristine CNTs. The adsorption isotherms were analyzed at different DDT concentrations, and it was found that increasing the concentration of DDT molecules led to a decrease in system energy and increased stability. The presence of biosurfactants as functional groups on the CNTs enhanced the interaction between DDT molecules and the nanotubes. In CNT, the addition of DDT increases the van der Waals energy from -176.83 kJ/mol for 3 DDT molecules to -2237.88 kJ/mol for 50 DDT molecules. In the case of f-CNT, the van der Waals energy in the system with 50 DDT molecules is about 2061.05 kJ/mol more negative than the system with 3 DDT molecules. The number of contacts between the adsorbent and DDT molecules increased over time, indicating increased adsorption interaction. The radial distribution functions (RDF) of DDT molecules around CNTs and f-CNTs showed the highest probability of finding DDT molecules at a distance of about 0.5 nm from the adsorbent surface. The study provided valuable insights into the adsorption process and can guide future experimental studies.

Toward efficient electrodes for a high-performance fast-charge Li-ion battery: molecular dynamics simulation and DFT calculations.

Due to the increasing demand for electrochemical energy storage, rechargeable lithium-ion batteries (LIBs) are gaining more and more attention. However, much research still needs to be conducted to enhance their cycling and storage capacity. Recently, computational studies have provided valuable information for LIB development, which is very difficult and expensive to obtain experimentally. In this study, molecular dynamics (MD) simulation and first-principles calculations are performed to investigate the potential of a Cu-BHT MOF and phosphorene as the cathode and anode, respectively. An external electrical field is applied to simulate the charging process and study lithium-ion behavior during migration from the cathode to the anode in an electrolyte. Time and space-dependent variables such as energy, radial distribution function, mean square displacement (MSD), density, and so on have been used to evaluate the studied system. The MSD calculations showed that there are two different regimes in the MSD curves of Li-ions; diffusion and cage. In the designed LIB, the cathode has a better performance in the presence of a high electric field, whereas under an external electric field of 1.5 V Å-1, more lithium ions move from the cathode to the anode. By using first-principles calculations the lithium insertion in phosphorene and Cu-BHT is studied in various configurations and concentrations. The obtained results indicated that the adsorption energy of lithium on the cathode in the most stable configuration is -3.21 eV which is enough to prevent the clustering effect. Furthermore, the interaction of Li with phosphorene is strong enough and forms a stable complex. It is found that by insertion of Li into the anode the band gap is decreased which indicates the possibility of fast charging of LIBs. Investigation of different concentrations of ions reveals that the Li-Li repulsive interactions lead to a decrease in the adsorption energy of Li with the anode and cathode. The results of this study provide an in-depth insight into LIBs.

Graphene Oxide Hosting a pH-Sensitive Prodrug: An In Silico Investigation of Graphene Oxide-Based Nanovehicle toward Cancer Therapy.

Prodrug and drug delivery systems are two effective strategies for improving the selectivity of chemotherapeutics. Herein, via molecular dynamics (MD) simulation and free energy calculation, the effectiveness of the graphene oxide (GO) decorated with the pH-sensitive prodrug (PD) molecules in cancer therapy is investigated. PEI-CA-DOX (prodrug) was loaded onto the GO surface, in which the hydrogen bonding and pi-pi stacking interactions play the main role in the stability of the GO-PD complex. Due to the strong interaction of GO and PD (about -800 kJ/mol), the GO-PD complex remains stable during the membrane penetration process. The obtained results confirm that GO is a suitable surface for hosting the prodrug and passing it through the membrane. Furthermore, the investigation of the release process shows that the PD can be released under acidic conditions. This phenomenon is due to the reduction of the contribution of electrostatic energy in the GO and PD interaction and the entry of water into the drug delivery system. Moreover, it is found that an external electrical field does not have much effect on drug release. Our results provide a deep understanding of the prodrug delivery systems, which helps the combination of nanocarriers and modified chemotherapy drugs in the future.

Validation of an MD simulation approach for electrical field responsive micelles and their application in drug delivery.

In the current work, a new type of micelle is designed that has active connectivity in respond to exterior stimulus and the desired water solubility. Two end-ornamented homopolymers, polystyrene-beta-cyclodextrin (PS-ß-CD) and polyethylene oxide-ferrocene (PE-FE), can aggregate as a supramolecular micelle (PS-ß-CD/PE-FE) by the guest-host interactions. Our results showed that the Lennard-Jones and hydrophobic interactions are the main powerful forces for the micelle formation process. It was found that the electrical field plays a role as a driving force in the reversible assembly-disassembly of the micellar system. Moreover, for the first time, we examined the PS-ß-CD/PE-FE micelle interaction as a drug delivery system with anastrozole (ANS) and mitomycin C (MIC) anti-cancer drugs. The investigation of the total energy between PS-ß-CD/PE-FE micelle and drugs predicts the drug adsorption process as favorable (Etotal = - 638.67 and - 259.80 kJ/mol for the Micelle@ANS and Micelle@MIC complexes, respectively). Our results offer a deep understanding of the micelle formation process, the electrical field-respond, and drug adsorption behaviors of the micelle. This simulation study has been accomplished by employing classical molecular dynamics calculation.

The combination of polyphenols and phospholipids as an efficient platform for delivery of natural products.

Although nature is a rich source of potential drugs and drug leads, the widespread application of natural products (NPs) is limited due to their poor absorption when administered orally. A strategy of using phytosome has emerged as a promising technique to increase the bioavailability of NPs. Here, a comprehensive computational investigation is performed to explore the nature of interactions in the formation of phytosomes between phosphatidylcholine (PC) and a series of polyphenols (PP), including epigallocatechin-3-gallate (Eg), luteolin (Lu), quercetin (Qu), and resveratrol (Re). Our quantum mechanical calculation revealed that the intermolecular hydrogen bonds (HBs) of phosphate and glycerol parts of PC with the polyphenol compounds are the main driving force in the formation of phytosomes. The strongest HB (with energy HB = - 108.718 kJ/mol) is formed between the Eg molecule and PC. This hydrogen bond results from the flexible structure of the drug which along with several van der Waals (vdW) interactions, makes Eg-PC the most stable complex (adsorption energy = - 164.93 kJ/mol). Energy decomposition analysis confirms that the electrostatic interactions (hydrogen bond and dipole-diploe interactions) have a major contribution to the stabilization of the studied complexes. The obtained results from the molecular dynamics simulation revealed that the formation of phytosomes varies depending on the type of polyphenol. It is found that the intermolecular hydrogen bonds between PP and PC are a key factor in the behavior of the PP-PC complex in the self-aggregation of phytosome. In Eg-PC, Lu-PC, and Qu-PC systems, the formation of strong hydrogen bonds (HBCP < 0 and ∇2ρBCP > 0) between PP and PC protects the PP-PC complexes from degradation. The steered molecular dynamics simulation results have a good agreement with experimental data and confirm that the phytosome platform facilitates the penetration of PP compounds into the membrane cells.

PNIPAM/Hexakis as a thermosensitive drug delivery system for biomedical and pharmaceutical applications.

Many technologies ranging from drug delivery approaches to tissue engineering purposes are beginning to benefit from the unique ability of "smart polymers." As a special case, thermo-sensitive hydrogels have great potential, e.g. in actuators, microfluidics, sensors, or drug delivery systems. Here, the loading of Doxorubicin (DOX) with novel thermo-sensitive polymer N-isopropyl acrylamide (PNIPAM) and its copolymers are investigated in order to increase the Doxorubicin's drug efficacy on the targeted tumor site. Therefore, a rational design accurate based on the use of classical molecular dynamics (MD) and well-tempered metadynamics simulations allows for predicting and understanding the behavior of thermo-responsive polymers in the loading of DOX on Hexakis nano-channel at 298 and 320 K. Furthermore, this work investigates the efficacy of this drug carrier for the release of DOX in response to stimuli like variations in temperature and changes in the physiological pH. The study concludes that the Hexakis-polymer composite is capable of adsorbing the DOX at neutral pH and by increasing the temperature of the simulated systems from 298 to 320 K, the strength of intermolecular attraction decreases. In addition, the obtained results of MD simulation revealed that the dominant interaction between DOX and Hexakis in the DOX/polymer/Hexakis systems is the Lennard-Jones (LJ) term due to the formation of strong π-π interaction between the adsorbate and substrate surface. Obtained results show that a higher aggregation of DMA chains around the Hexakis and the formation of stronger bonds with DOX. The results of the well-tempered metadynamics simulations revealed that the order of insertion of drug and polymer into the system is a determining factor on the fate of the adsorption/desorption process. Overall, our results explain the temperature-dependent behavior of the PNIPAM polymers and the suitability of the polymer-Hexakis carrier for Doxorubicin delivery.

In silico exploration of disulfide derivatives of Ferula foetida oleo-gum (Covexir®) as promising therapeutics against SARS-CoV-2.

Although vaccines have been significantly successful against coronavirus, due to the high rate of the Omicron variant spread many researchers are trying to find efficient drugs against COVID-19. Herein, we conducted a computational study to investigate the binding mechanism of four potential inhibitors (including disulfide derivatives isolated from Ferula foetida) to SARS-CoV-2 main protease. Our findings revealed that the disulfides mainly interacted with HIS41, MET49, CYS145, HIS64, MET165, and GLN189 residues of SARS-CoV-2 main protease. The binding free energy decomposition results also showed that the van der Waals (vdW) energy plays the main role in the interaction of HIS41, MET49, CYS145, HIS64, MET165, and GLN189 residues with the inhibitors. Furthermore, it is found that the Z-isomer derivatives have a stronger interaction with SARS-CoV-2, and the strongest interaction belongs to the (Z)-1-(1-(methylthio)propyl)-2-(prop-1-enyl)disulfane (ΔG = -18.672 kcal/mol). The quantum mechanical calculations demonstrated that the second-order perturbation stabilization energy and the electron density values for MET49-ligand interactions are higher than the other residue-ligand complexes. This finding confirms the stronger interaction of this residue with the ligands.

A new insight into the transfer and delivery of anti-SARS-CoV-2 drug Carmofur with the assistance of graphene oxide quantum dot as a highly efficient nanovector toward COVID-19 by molecular dynamics simulation.

Currently, a preventive and curative treatment for COVID-19 is an urgent global issue. According to the fact that nanomaterial-based drug delivery systems as risk-free approaches for successful therapeutic strategies may led to immunization against COVID-19 pandemic, the delivery of Carmofur as a potential drug for the SARS-CoV-2 treatment via graphene oxide quantum dots (GOQDs) was investigated in silico using molecular dynamics (MD) simulation. MD simulation showed that π-π stacking together with hydrogen bonding played vital roles in the stability of the Carmofur-GOQD complex. Spontaneous attraction of GOQDs loaded with Carmofur toward the binding pocket of the main protease (Mpro) resulted in the penetration of Carmofur into the active catalytic region. It was found that the presence of GOQD as an effective carrier in the loading and delivery of Carmofur inhibitor affected the structural conformation of Mpro. Higher RMSF values of the key residues of the active site indicated their greater displacement to adopt Carmofur. These results suggested that the binding pocket of Mpro is not stable during the interaction with the Carmofur-GOQD complex. This study provided insights into the potential application of graphene oxide quantum dots as an effective Carmofur drug delivery system for the treatment of COVID-19.

Insights into glyphosate removal efficiency using a new 2D nanomaterial.

Glyphosate (GLY) is a nonselective herbicide that has been widely used in agriculture for weed control. However, there are potential genetic, development and reproduction risks to humans and animals associated with exposure to GLY. Therefore, the removal of this type of environmental pollutants has become a significant challenge. Some of the two-dimensional nanomaterials, due to the characteristics of hydrophilic nature, abundant highly active surficial sites and, large specific surface area are showed high removal efficiency for a wide range of pollutants. The present study focused on the adsorption behavior of GLY on silicene nanosheets (SNS). In order to provide more detailed information about the adsorption mechanism of contaminants on the adsorbent's surface, molecular dynamics (MD) and well-tempered metadynamics simulations are performed. The MD results are demonstrated that the contribution of the L-J term in pollutant/adsorbent interactions is more than coulombic energy. Furthermore, the simulation results demonstrated the lowest total energy value for system-A (with the lowest pollutant concentration), while system-D (contains the highest concentration of GLY) had the most total energy (E tot: -78.96 vs. -448.51 kJ mol-1). The well-tempered metadynamics simulation is accomplished to find the free energy surface of the investigated systems. The free energy calculation for the SNS/GLY system indicates a stable point in which the distance of GLY from the SNS surface is 1.165 nm.

Development of the poly(l-histidine) grafted carbon nanotube as a possible smart drug delivery vehicle.

Polyhistidine is among the cell-penetrating peptides that in an acidic environment can facilitate membrane transition. Keeping in mind that the pH of the tumor intercellular medium is ∼5.5, in this paper, we examined the functionalization of a convenient drug delivery vehicle with cell-penetrating poly(l-histidine) to provide a smart drug delivery system. Classical molecular dynamics and metadynamics simulations are used to investigate the interactions between doxorubicin, carbon nanotube, poly(l-histidine), and the cell membrane. Metadynamics simulation revealed that not only the global minimum of FES reduced in an acidic environment but also the difference between the free energy of Doxorubicin as being adsorbed on poly(l-histidine) compared to when being freely dissolved in the aqueous medium show a dramatic reduction. MD simulations showed that functionalization of carbon nanotube with poly(l-histidine) groups has no detriment effect in the adsorption of Doxorubicin. The L-J interaction between Doxorubicin and carrier at the equilibrium states reached around -600 kJ/mol, both for the pristine and functionalized carbon nanotube. The coulombic interactions for both complexes were negligible in the neutral environment. At the acidic environment, the L-J interactions retained the same values as the neutral, while the coulombic interactions showed positive values, which suggested its participation in the detachments. At the vicinity of the membrane, the complexes retain their integrity both in neutral and acidic environments. In the present work, we performed metadynamics simulation to investigate the effects of poly(l-histidine) on the adsorption capacity of the carbon nanotubes, and explore the adsorption/desorption processed of Doxorubicin on pristine and poly(l-histidine)-grafted carbon nanotube. The resulted complexes were then subjected to interact with the POPC membrane model in both acidic and neutral environments via molecular dynamic simulations. The results provided here will hopefully help in a better understanding of future drug delivery systems and be helpful in designing more efficient and smart drug delivery systems.

Investigation of nanotubes as the smart carriers for targeted delivery of mercaptopurine anticancer drug.

Mercaptopurine (MCP) is an anticancer drug that is used to treat acute lymphoblastic leukemia. The therapeutic effect of the mercaptopurine limits its severe side effects like other cytotoxic (anti-cancer) drugs. Nanostructures or nanoparticles can be widely used as potential drug carriers for diagnosis and treatment of cancer. In the current study, the boron nitride nanotube (BNNT) and carbon nanotube (CNT) were studied as the delivery carriers of MCP using the density functional theory (DFT) calculations and molecular dynamics (MDs) simulation studies. To further understand the electronic properties of mercaptopurine, the partial density of states (PDOS) was calculated. The PDOS results depicted that the electronic features of the MCP do not change after the adsorption on the surface of the nanotubes. More stability of the MCP/BNNT complexes may be attributed to the existence of the intermolecular hydrogen bonds (H-bonds) between the hydrogen atoms of the MCP molecule and the N atoms of the BNNT. The results of the quantum theory of atoms in molecules (QTAIM) confirmed the presence of H-bonds in these complexes. Moreover, MD simulation studies were done in the presence of five drug molecules. The results revealed that the strongest van der Waals (vdW) interaction energy was found between the BNNT and MCP among the studied nanotubes, indicating the BNNT is a better nanocarrier than carbon nanotube for delivery of the MCP drug within the biological systems. In general, the obtained results may present helpful information on the nature of the interactions between mercaptopurine anticancer drug with BNNT and/or CNT.Communicated by Ramaswamy H. Sarma.

Molecular interpretation of the carbon nitride performance as a template for the transport of anti-cancer drug into the biological membrane.

Evaluation of interaction mechanism between 2-dimensional (2D) nanomaterials and cell membranes is a critical issue in providing guidelines for biomedical applications. Recent progress in computer-aided molecular design tools, especially molecular dynamics (MD) simulation, afford a cost-effective approach to achieving this goal. In this work, based on this hypothesis, by utilizing theoretical methods including MD simulation and free energy calculations, a process is evaluated in which the Doxorubicin (DOX)-loaded onto carbon nitride (CN) nanosheet faced with bilayer membrane. It should be mentioned that to achieve an efficient CN-based drug delivery system (DDS), in the first place, the intermolecular interaction between the carrier and DOX is investigated. The obtained results show that the DOX prefers a parallel orientation with respect to the CN surface via the formation of π-π stacking and H-bond interactions. Furthermore, the adsorption energy value between the drug and the carrier is evaluated at about - 312 kJ/mol. Moreover, the investigation of the interaction between the CN-DOX complex and the membrane reveals that due to the presence of polar heads in the lipid bilayer, the contribution of electrostatic energy is higher than the van der Waals energy. The global minimum in free energy surface of the DDS is located between the head groups of the cell membrane. Overall, it can be concluded that the CN nanosheet is a suitable candidate for transfer and stabilize DOX on the membrane.

Assessment of the effect of external and internal triggers on adsorption and release of paclitaxel from the PEI functionalized silicene nanosheet: A molecular dynamic simulation.

In order to examine the adsorption mechanisms of paclitaxel (PTX) on silicene nanosheet (SNS) molecular dynamics (MD) simulations are carried out. The MD outcomes show that the adsorption of PTX on the pristine SNS is exothermic and spontaneous. The interaction between the PTX molecule and the pristine SNS is mainly due to the formation of π-π interactions through their aromatic rings, which are supplemented by X-π (X = N-H, C-H, and CO) interactions. Upon functionalization of SNS by Polyethylenimine (PEI), drug molecules prefer to bind to the nanocarrier instead of the polymer. In the functionalized SNS (f-SNS), the binding energy of the drug with the nanocarrier becomes stronger in comparison to the SNS case (Eads: -2468.91 vs -840.95 kJ/mol). At the acidic condition, protonation of drug and PEI cause that the interaction between PTX and the nanocarrier become weaker and drug molecules could release from the nanocarrier surface. Finally, two f-SNS and protonated f-SNS (f-pSNS) systems are induced by the electric field (EF). Evaluation of the dynamic properties of these systems (with strengths 0.5 and 1 V/nm) shows that the electric field could be acted as a stimulus for drug release from nanocarriers. The obtained results from this study provide valuable information about the loading/release mechanisms of PTX on/from the SNS surface.

Design of new drug delivery platform based on surface functionalization of black phosphorus nanosheet with a smart polymer for enhancing the efficiency of doxorubicin in the treatment of cancer.

The development of drug delivery systems (DDSs) has raised hopes for targeted cancer therapy. Smart polymers can be conjugated with several nanoparticles and increase their efficiency in biomedical applications. In this work, the classical molecular dynamics and well-tempered metadynamics simulations are performed to study the behavior of black phosphorus (BPH) nanosheet functionalized with polyethylenimine (PEI) in adsorption, diffusion, and release of doxorubicin (DOX) anticancer drug. Adsorption of the drug on PEI-BPH surface is mainly due to the formation of strong pi-pi interaction between the drug and BPH. The drug-binding to the nanosheet is enhanced by the intermolecular hydrogen bond that formed between DOX and PEI. The energy values for the interaction of DOX with BPH and PEI are calculated to be about - 180 and - 50 kJ/mol, respectively. The obtained results indicated that the adsorption of the drug molecules on the nanosheet destroyed the hydration layer around the BPH-PEI surface. The free energy calculation for DDS shows a global minimum in which the distances of DOX from BPH surface and PEI are about 1.0 and 0.5 nm, respectively. Furthermore, the diffusion of DDS into the membrane has a macropinocytosis pathway that is in line with experimental observations. Moreover, it is found that, unlike the isolated DOX, the drug in complex with BPH-PEI can be easily penetrated membrane cells. The study of the pH-responsive release of the drug shows the high solubility of the polymer in the water environment plays the main role in swelling of DDS and the release of the DOX molecules.

Nanotechnology-based approaches for targeting and delivery of drugs via Hexakis (m-PE) macrocycles.

Hexakis (m-phenylene ethynylene) (m-PE) macrocycles, with aromatic backbones and multiple hydrogen-bonding side chains, had a very high propensity to self-assemble via H-bond and π-π stacking interactions to form nanotubular structures with defined inner pores. Such stacking of rigid macrocycles is leading to novel applications that enable the researchers to explored mass transport in the sub-nanometer scale. Herein, we performed density functional theory (DFT) calculations to examine the drug delivery performance of the hexakis dimer as a novel carrier for doxorubicin (DOX) agent in the chloroform and water solvents. Based on the DFT results, it is found that the adsorption of DOX on the carrier surface is typically physisorption with the adsorption strength values of - 115.14 and - 83.37 kJ/mol in outside and inside complexes, respectively, and so that the essence of the drug remains intact. The negative values of the binding energies for all complexes indicate the stability of the drug molecule inside and outside the carrier's cavities. The energy decomposition analysis (EDA) has also been performed and shown that the dispersion interaction has an essential role in stabilizing the drug-hexakis dimer complexes. To further explore the electronic properties of dox, the partial density of states (PDOS and TDOS) are calculated. The atom in molecules (AIM) and Becke surface (BS) methods are also analyzed to provide an inside view of the nature and strength of the H-bonding interactions in complexes. The obtained results indicate that in all studied complexes, H-bond formation is the driving force in the stabilization of these structures, and also chloroform solvent is more favorable than the water solution. Overall, our findings offer insightful information on the efficient utilization of hexakis dimer as drug delivery systems to deliver anti-cancer drugs.

Molecular insights into the loading and dynamics of anticancer drugs on silicene and folic acid-conjugated silicene nanosheets: DFT calculation and MD simulation.

The adsorption behavior of Anastrozole (ANA) and Melphalan (MEL) anticancer drugs on the surface of silicene nanosheet (SNS) and functionalized SNS with folic acid (FA-SNS) is investigated and compared using the density functional theory (DFT) and molecular dynamics (MD) simulation. The DFT calculation is performed at the M06-2X/6-31G** level to characterize the optimized geometry properties of the designed complexes. The calculated adsorption energies are in the range from -65.59 to -144.23 kJ/mol, indicating the drug absorption on the surface of SNS and FA-SNS is exergonic. The π-π interaction between the drugs and SNS surface is the main driving force in the formation of drug-carriers complexes. The quantum theory of atoms in molecule (QTAIM) results reveal that the interaction of SNS and FA-SNS with both drugs has a non-covalent nature. The natural bond orbital (NBO) analysis shows that the charge is transferred from the drug molecules to carrier in all of the investigated complexes. Furthermore, MD simulations reveal that the contribution of van der Waals energy in drug-carrier interactions is more than electrostatic energy. Also, the obtained results demonstrate that the movement of drug molecules toward the carriers is spontaneous. Our study provides insights into the drug delivery capability of SNS and FA-SNS for the delivery of two drugs (ANA and MEL).Communicated by Ramaswamy H. Sarma.

The performance of the single-walled carbon nanotube covalently modified with polyethylene glycol to delivery of Gemcitabine anticancer drug in the aqueous environment.

A computational investigation of Gemcitabine drug adsorption on the single-walled carbon nanotube covalently modified with polyethylene glycol in a series of the configurations is studied using density functional theory calculations. It is observed that O…H hydrogen bonds are the dominating intermolecular interactions during the complex formation between anti-cancer drug and the nanotube. The studied hydrogen-bonded complexes are treated theoretically to elucidate the nature of the intermolecular hydrogen bonds, geometrical structures, the binding energy and electron density topological analysis. The existence of the bond critical points between hydrogen and the electronegative atoms and their concomitant bond paths which connect the bond critical points to the two interacting atoms confirm by Quantum Theory of Atoms in Molecules method. In addition, considering the charge transfer for all of the adsorbed configurations reveals the capability of the drug molecule to accept precisely the electron from the functionalized carbon nanotube during the drug adsorption on external surface of the carbon nanotube. Also, the effect of weight percent of polyethylene glycol on the drug adsorption strength is investigated by molecular dynamics simulations. Communicated by Ramaswamy H. Sarma.