In the present research, the drug-delivery efficiency of graphitic carbon nitride (g-CN) for melphalan (an anti-cancer drug) was evaluated. To investigate the efficacy of g-CN as a drug-delivery ...system, the electronic properties of melphalan drug, g-CN, and g-CN-melphalan were calculated at the ground and excited states. The adsorption energy calculated for g-CN-melphalan complex in the water phase is − 1.51 eV. The interactions between g-CN and melphalan were investigated by a non-covalent interactions (NCl) analysis, which showed that there were weak interactions between g-CN and melphalan drug. These low intermolecular forces will allow for easy off-loading of the melphalan at the targeted site. Frontier molecular-orbitals (FMOs) analysis showed that the charge was transferred from melphalan to g-CN during the excitation process. Charge transfer was studied by charge decomposition analysis. Calculations at the excited state revealed that the g-CN-melphalan complex’s
λ
max
showed a redshift of 15 nm and 39 nm in the gas and water phase, respectively. The photoinduced electron transfer (PET) process was studied for 1–2 excited state by using electron hole theory. PET process suggests that fluorescence quenching may take place. The findings demonstrated that g-CN can be used as a drug-delivery system for melphalan drug to treat cancer. This investigation may also encourage more consideration of different 2D substances for drug delivery.
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Density functional theory (DFT) calculations were utilized to assess the drug delivery efficiency of phosphorene carrier for nebivolol drug to treat cardiovascular diseases. The optimized structures, ...excited state, and electronic properties of nebivolol, phosphorene, and nebivolol-phosphorene (nebivolol-PH) complex were considered to determine the drug delivery ability of phosphorene at the target site. The increased dipole moment (6.08 D) results in the higher solubility of the complex in polar solvents (water). Weak interactive forces between nebivolol and phosphorene were demonstrated by the non-covalent interaction (NCI) plot that facilitated the offloading of nebivolol at the targeted area. The analysis of frontier molecular orbitals (FMOs) revealed that during excitation, the charge was transferred from nebivolol as a higher occupied molecular orbital (HOMO) to phosphorene as a lower unoccupied molecular orbital (LUMO). Thus, the charge-transfer process was further studied by charge decomposition analysis (CDA). The calculated results at the excited state for the nebivolol-PH complex exhibited that the maximum wavelength (
λ
max
) was red-shifted by 6 nm in the gas phase. The electron–hole theory and photoinduced electron transfer (PET) processes were carried out for the exploration of different excited states of the complex. Additionally, phosphorene with + 1 and − 1 charge states indicated the minor structural changes and provide the stable nebivolol-PH complex. This theoretical study also investigated that phosphorene can be exploited as an effective carrier for the delivery of a therapeutic agent as nebivolol to treat cardiovascular diseases. This work will also encourage the researchers to investigate the other 2D nanoparticles as a nano-drug delivery system (NDDS).
Graphical abstract
2D nanomaterial phosphorene is a chemistically stable, biocompatible, and biodegradable drug delivery platform. This study investigates the drug loading efficiency of phosphorene for the ...cardiovascular drug carvedilol using density-functional theory (DFT). In the gas phase, carvedilol prefers to interact with phosphorene via P-H bonding with an adsorption energy of 0.59 eV (0.45 eV in water). The complex HOMO-LUMO energy gap has been calculated in gas and solvent media to assess phosphorene-carvedilol reactivity. As compared to free carvedilol and phosphorene, the phosphorene-carvedilol complex has increased solubility. The NCI analysis visualises non-covalent interactions within complexes. The low Van der Waals interactions between carvedilol and phosphorene allow for easy drug offloading. The phosphorene-carvedilol complex is more soluble in water than previously thought. Phosphorene's electron density changes significantly after complex formation, as revealed by charge decomposition plots and electron-localization function plots. PET (photo-induced electron transfer) analysis explains quenching.
DFT studies were performed to evaluate the chemotherapeutic potential of g-C3N4 as a drug carrier for carboplatin in cancer treatment. The optimized, electronic and excited-state characteristics of ...g-C3N4, carboplatin, and g-C3N4-carboplatin-complex were determined to evaluate the targeted drug delivery ability of g-C3N4. The Ead values of g-C3N4-carboplatin-complex for the gas phase is −1.39 eV and in the water phase is −0.52 eV. The non-covalent-interaction (NCI) plot revealed that weak forces of interaction are present between g-C3N4 and carboplatin. These weak forces of interactions are responsible for an obvious offloading of the drug from g-C3N4 carrier at its targeted site. Through frontier molecular orbital analysis it was evaluated that during excitation carboplatin behaves as HOMO and delivers the charge towards the LUMO i.e. g-C3N4. Charge-decomposition-analysis (CDA) was also performed to further support the charge transfer process which interprets the maximum overlap between the orbitals of the carboplatin and g-C3N4. In the gas phase, the λmax of g-C3N4- carboplatin-complex is red-shifted by 74 nm. While in the aqueous phase the λmax is blue-shifted. These theoretically obtained spectra are also in good consistency with that of experimental spectra. The PET (photo-induced electron-transfer) process, as well as electron–hole-theory, were also performed for the graphical elucidation of different excited-states. The photo-induced-electron-transfer (PET) process interprets that upon interaction quenching in fluorescence takes place. Furthermore, g-C3N4 with cationic (+1) and anionic (−1) charge-state (g-C3N4+1/−1) represented negligible distortion in structure and forms stable-complexes with carboplatin. All the observed results confirmed that g-C3N4 possesses significant chemo-therapeutic potential as a drug carrier for carboplatin in cancer treatment. This theoretical work will also stimulate the concern of researchers for further exploration of other 2D nanomaterials for drug-delivery applications.
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•g-C3N4-carboplatin complex high dipole moment indicates good hydrophilicity.•NCI plot of g-C3N4-Carboplatin demonstrated targeted offloading of the drug from carrier.•Adsorption energy of g-C3N4-drug complexes indicates proper adsorption of drug on surface.
•Graphyne is explored as a carrier for daunorubicin drug.•Graphyne possess significant therapeutic potential as a drug carrier.•For visual explanation of different excited-states, PET process and ...electron-hole theory are used.
In this research, for the first time; graphyne is investigated as a carrier for delivery of anticancer drug, daunorubicin. The effectiveness of graphyne as a carrier, is explored with the help of calculations of some physiochemical properties such as band-gap, dipole-moment, and chemical-reactivity-descriptors for daunorubicin drug, graphyne carrier and daunorubicin-graphyne complex by using Density Functional Theory (DFT) method. Daunorubicin has significant antimitotic and cytotoxic activity as it can form complex with DNA by intercalation. The nature of interactions between graphyne and daunorubicin complex are clarified through noncovalent-interaction (NCI) analysis, which demonstrated that Vander-Waals force of interactions are present between the graphyne carrier molecule and daunorubicin drug. Daunorubicin drug will easily off-load at the target point as weak forces are present between drug and graphyne carrier. Frontier-molecular-orbital-analysis explained that how charge-transferred from daunorubicin to graphyne in complex formation process. The charge-transfer process is further studied by charge-decomposition-analysis (CDA). The calculations at excited-state indicated that the λmax of daunorubicin-graphyne complex show red-shift of 91 nm. PET process is also studied for excited-states of daunorubicin-graphyne complex with the help of electron-hole theory and it revealed that fluorescence-quenching process will occur in complex molecule. The process of fluorescence-detection is very useful for systematic delivery of daunorubicin drug at target site for the perfect treatment. Moreover, the effect of + 1 and −1 charge-state on graphyne molecule and its complex with daunorubicin is also investigated. Overall, the calculations suggested that graphyne could be utilized as an efficient carrier for targeted-delivery of daunorubicin.
In the current study, for the first time; the drug loading efficacy of graphitic‑carbon nitride (g-C3N4) for an anticancer drug, cisplatin was evaluated. To explore the effectiveness of g-C3N4 as a ...drug-delivery system, some important properties of cisplatin drug, g-C3N4 carrier, and g-C3N4-cisplatin complex were calculated at ground state and excited state. The cisplatin drug prefers to interact via H atoms to the N atoms of g-C3N4 carrier with an adsorption energy of about −1.25 eV. The type of interactions between g-C3N4 carrier molecule and cisplatin drug are visualized with the help of non-covalent interaction (NCI) analysis which demonstrated the presence of weak non-covalent interactions. These weak interactions between cisplatin drug and g-C3N4 carrier play a key role in drug-offloading at the target site. The charge-transfer process was studied with the help of HOMO-LUMO analysis and further supported by charge-decomposition analysis (CDA). Furthermore, excited-state calculations for g-C3N4-cisplatin complex revealed that λmax is red-shifted by 154 nm in the gaseous phase, and the inclusion of water results in the blue shift of λmax. Interestingly, by comparing theoretical and experimental spectra, it was found that our theoretical spectra in the solvent phase are in close agreement with experimental results. The photoinduced electron-transfer (PET) process and its effect on fluorescence phenomena, was investigated for different excited-states of g-C3N4-cisplatin complex with the help of electron-hole theory. Moreover, g-C3N4 with +1 and − 1 charge state shows negligible structural distortion and it also gives stable complexes with cisplatin drug. Overall the findings suggest that g-C3N4 could be used as an efficient drug-delivery system for the cisplatin drug to treat various types of cancer.
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•Novel drug delivery carrier has been explored•Graphitic carbon nitride possesses significant therapeutic potential as a drug carrier•PET process and the electron–hole theory give visual explanation of various excited states
•Graphitic carbon nitride (GCN) is explored as a drug carrier.•GCN possess significant therapeutic potential as a drug carrier.•The absorption of curcumin drug on the nanocarrier (GCN) is spontaneous ...and exothermic.•The hydrogen bonding are responsible for the adsorption of drug (curcumin) on the surface of nanocarrier (GCN).•For visual explanation of different excited-states, PET process and electron-hole theory are used.
The density functional theory (DFT) analysis is used to predict the therapeutic potential of Graphitic carbon nitride (GCN) as a medicinal carrier for curcumin for the treatment of cardiovascular diseases. To evaluate the drug transport capacity of GCN, the electronic, ground, and excited-state properties of curcumin, GCN, and the GCN-curcumin-complex were investigated. The adsorption energy of the GCN-curcumin-complex is higher in the gas phase (−0.25 eV) than in the aqueous phase (−0.09 eV), implying that the GCN-curcumin-complex is more stable in the gas phase. Weak NH bonds anchored the curcumin at GCN surface. The GCN-curcumin-complex has a higher dipole moment in the aqueous medium (2.37 D) than in the gas phase (1.36 D) which aids in the efficient transport of the drug through biological systems. Molecular electrostatic potential and frontier molecular orbitals revealed that during excitation, curcumin behaves as a HOMO, transferring charge to the LUMO (GCN). The charge decomposition analysis, which determines the highest overlap between the curcumin and GCN orbitals, was also employed to investigate the charge transfer process. For several transitions from the donor to the acceptor, Natural bond orbital (NBO) analysis revealed that charge was transferred between the curcumin and GCN molecules. For the GCN-curcumin-complex, excited-state calculations show that λmax is redshifted by 131 nm. The redshift for the GCN-curcumin-complex in the solvent phase is 149 nm. The theoretically generated spectra match experimentally observed spectra quite well. Moreover, the in silico infrared spectra of GCN and Curcumin is also close to the experimental spectra. For the graphical explanation of various excited states, electron-hole and photoinduced electron-transfer analysis are performed. The Photoinduced electron transfer (PET) mechanism perceives quenching of fluorescence because of an interaction. Moreover, GCN +1/−1 showed little structural change and produces stable curcumin complexes. All findings indicated that GCN has substantial therapeutic potential as a carrier for curcumin in cardiovascular disease cure. Researchers will be motivated to investigate alternative 2D nanomaterials for drug delivery applications due to this theoretical study.
In the present work, the drug-loading efficacy of graphyne (GYN) for doxorubicin (DOX) drug is investigated for the first time by using density functional theory (DFT). Doxorubicin drug is effective ...in the cure of numerous types of cancer including bone cancer, gastric, thyroid, bladder, ovarian, breast, and soft tissue cancer. Doxorubicin drug prevents the cell division process by intercalating in the double-helix of DNA and stopping its replication. The optimized, geometrical, energetic, and excited-state characteristics of graphyne (GYN), doxorubicin drug (DOX), and doxorubicin-graphyne complex (DOX@GYN complex) are calculated to see how effective it is as a carrier. The DOX drug interacted with GYN with an adsorption-energy of −1.57 eV (gas-phase). The interaction of GYN with DOX drug is investigated using NCI (non-covalent interaction) analysis. The findings of this analysis showed that the DOX@GYN complex has weak forces of interaction. Charge transfer from doxorubicin drug to GYN during DOX@GYN complex formation is described by charge-decomposition analysis and HOMO-LUMO analysis. The increased dipole-moment (8.41 D) of the DOX@GYN in contrast with therapeutic agent DOX and GYN indicated that the drug will move easily in the biochemical system. Furthermore, the photo-induced electron-transfer process is explored for excited states, and it reveals that upon interaction, fluorescence-quenching will occur in the complex DOX@GYN. In addition, the influence of the positive and negative charge states on the GYN and DOX@GYN is also considered. Overall, the findings indicated that the GYN could be exploited as an effective drug-transporter for the delivery of doxorubicin drug. Investigators will be inspired to look at another 2D nanomaterials for drug transport applications as a result of this theoretical work.
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•Graphitic carbon nitride is explored as a carrier for lonidamine drug.•NCI plot illustrated that weak forces are present between lonidamine drug and carrier.•For visual explanation ...of different excited-states, electron-hole theory and PET process are used.
The present study is designed to explore the potential application of graphitic carbon nitride (g-C3N4) for an anti-cancer Lonidamine drug-delivery by using DFT B3LYP/6-31G** level of theory. We have investigated the efficacy of g-C3N4 molecule as a carrier by calculating electronic, geometric, and excited-state properties of g-C3N4, lonidamine drug (LND), and g-C3N4-Lonidamine (g-C3N4-LND complex). The adsorption energy of g-C3N4-LND is about −0.40 eV. The adsorption energy value suggested the stability of g-C3N4-LND complex. The increased value of dipole moment for complex system is relatively useful for the solubility of the complex. After complex-formation, this rise in hydrophilicity in living systems proves to be beneficial for drug transfer. Through non-covalent interaction-analysis (NCI analysis), the nature of interaction among g-C3N4 and Lonidamine in the g-C3N4-LND was studied. The results of NCI analysis suggested that weak interaction-forces exist in the g-C3N4-LND complex. At the target site, these weak interactions are helpful for an easy off-loading of the LND from the g-C3N4. Furthermore, HOMO-LUMO analysis shows that during HOMO-LUMO excitation, the process of charge-transfer occurs from lonidamine to g-C3N4. For the g-C3N4-LND complex, excited-state calculations show that λmax showed blue-shift of 25 nm in the gas, and in the solvent (water) this λmax was blue shifted by 4 nm. Interestingly, theoretically calculated spectra are close to experimental spectra. Based on electron-hole theory, the photoinduced electron transfer (PET) process is explored for the first-five excited states. Moreover, g-C3N4 with both anionic (−1) and cationic (+1) states forms stable complexes with lonidamine drug and shows negligible changes in structures. Overall, it is stated that the g-C3N4 possesses a significant potential to be used as a vehicle for lonidamine drug delivery in cancer treatment. This research will also provide a channel for further investigation of other 2D (two-dimensional) materials in the field of drug delivery.
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•Potential of g-C3N4 as a nanocarrier for preferential targeted drug delivery.•DFT studies of NBO for inter/intra-molecular charge transfer between donor and acceptors.•Adsorption ...energy calculations and electronic properties during complex formation.•PET studies based on electron-hole theory explaining the electron transfer phenomena.
2D nanocarriers particularly graphitic carbon nitride (g-C3N4) have shown its momentum in nanomedicine to augment the efficacy and safety of pharmaceutical drugs owing to its excellent compatibility and nontoxic nature. In current study, DFT/TD-DFT evaluation is performed for a cardiovascular drug levosimendan, g-C3N4 carrier and their complex g-C3N4-levosimendan at CAMB3LYP/6-31G (++) ** with a high precision of 0.1 eV in charge transfer. To study the nature of the complex different parameters such as non-covalent interaction analysis, density of states, charge decomposition analysis, natural bonding orbital analysis, electrostatic potential and UV–Visible spectra are investigated. The BSSE corrected adsorption energy of complex has confirmed an exothermic reaction indicating successful adsorption of levosimendan on g-C3N4 while solvation energy has described a good solubility index and stability for the complex. All the chemical reactivity parameters indicate a favorable complex having a potential of preferential targeting to the heart tissue. Dipole moment shows a significant increase for complex indicating its high solubility in water while NBO studies has signified the more pronounced interactions where the E value is larger for levosimendan and g-C3N4 which is further supported by ELF and ESP plots. Moreover, less distortion of bonds has been seen with +1 and −1 charges on the surface of g-C3N4-levosimendan-complex. PET based on electron-hole theory specifies g-C3N4 as a chelator while levosimendan as a fluorophore in the g-C3N4-levosimendan complex (also confirmed by UV–Visible results). All the results are in a good support of the complex which signify that g-C3N4 offers an excellent route of administration for levosimendan and has a potential to spark active research in nanomedicine particularly in targeted drug delivery systems.
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