Computational Methods in the Drug Delivery of Carbon Nanocarriers onto Several Compounds in Sarraceniaceae Medicinal Plant as Monkeypox Therapy

: In this article, monkeypox is studied as a zoonotic poxvirus disease which can occur in hu-mans and other animals due to substitution of the amino acid serine with methionine. We investigate the (+)-catechin, betulinic acid, ursolic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin in Sarracenia purpurea drugs from Sarraceniaceae family for treating monkeypox disease. This is performed via adsorption onto the surface of (6,6) armchair single-walled carbon nanotube (SWCNT) at the B3LYP/6-311+G (2d,p) level of theory in a water medium as the drug delivery method at 300 K. Sarracenia purpurea has attracted much attention for use in the clinical treatment of monkeypox disease due to the adsorption of its effective compounds of (+)-catechin, betulinic acid, ursolic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin onto the surface of (6,6) armchair SWCNT, a process which introduces an efﬁcient drug delivery system though NMR, IR and UV-VIS data analysis to the optimized structure. In addition to the lowering of the energy gap ( ∆ E = E LUMO − E HOMO ), HOMO–LUMO energy has illustrated the charge transfer interactions taking place within (+)-catechin, betulinic acid, ursolic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin. The atomic charges have provided the proper perception of molecular theory and the energies of fundamental molecular orbitals.


Introduction
The Monkeypox virus can cause infectious diseases in the human body and sometimes in other animals. The virus causes the symptoms of muscle ache, swollen lymph nodes, and pimples accompanying a fever that produces smallpox, which peels little by little until disappearing [1]. Over a period of several weeks, the symptoms become weaker, but sometimes are strong, especially in people with vulnerable health [1][2][3].This virus causes a type of chickenpoxis orthopoxvirus and may be distributed due to bush meat, animal scrapes or stings, bodily liquids, contaminated ingredients or sick people through the air or droplets [4,5]. In 2014, Minasov and co-workers discovered the crystal structure of A42R profilin-like protein from the Monkeypox virus using X-ray diffraction [6]. It was seen that the amino acid of serine in the target of L-PEPTIDE LINKING, which has the formula C 5 H 11 NO 2 Se from the A42R profilin-like protein, was substituted with methionine, a fact which has been shown by MSE protein MSE (1), MSE (75), MSE (82), and MSE (107) in two chains of A and B with (Scheme 1).
Although there is no cure for the monkeypox disease, the smallpox vaccine could be efficient in preventing putrefaction in close connections and in reducing the hardness of the disease. During spread, some antiviral medications and chemical drugs might be applied, as might the smallpox vaccine [7,8]. Moreover, medicinal plants and herbal practices have been used to treat viral diseases for decades. Although rarely studied, these medicinal plants could serve as strong foundations for novel antiviral drugs with applications versus Although there is no cure for the monkeypox disease, the smallpox vaccine could be efficient in preventing putrefaction in close connections and in reducing the hardness of the disease. During spread, some antiviral medications and chemical drugs might be applied, as might the smallpox vaccine [7,8]. Moreover, medicinal plants and herbal practices have been used to treat viral diseases for decades. Although rarely studied, these medicinal plants could serve as strong foundations for novel antiviral drugs with applications versus rising and increasing viral diseases such as monkeypox, smallpox, yellow fever, Lassa fever, meningitis, and COVID-19.
A research work by Arndt and his co-workers demonstrated the in vitro characterization of Sarracenia purpurea to be the first effective inhibitor of poxvirus replication at the level of early viral transcription. With the renewed threat of poxvirus-related infections, their results showed that Sarracenia purpurea might act as another defensive measure against orthopoxvirus infections [9].
A research work by Arndt and his co-workers demonstrated the in vitro characterization of Sarracenia purpurea to be the first effective inhibitor of poxvirus replication at the level of early viral transcription. With the renewed threat of poxvirus-related infections, their results showed that Sarracenia purpurea might act as another defensive measure against orthopoxvirus infections [9].
Recently, scientists indicated the potential of scarcely investigated and uninvestigated natural drugs when applied to curing COVID-19, yellow fever, smallpox, monkeypox, hepatitis, poliomyelitis, Lassa fever, and meningitis [10]. Understanding disease ecology could help to preventing transmission and curb its spread. The established treatment protocols along with the development of new antiviral agents and vaccines could play a pivotal role in controlling transmission. Abubakar and his research group aimed to document the herbal practices and medicinal plants used to treat monkeypox and other emerging and re-emerging viral diseases [11].
It has been investigated that Sarracenia purpurea can be an inhibitor of the orthopoxvirus protein, a fact which is exhibited by its being the cure for human smallpox disease. The impact of Sarracenia purpurea might decrease in patients with impaired immune systems [12,13].
There is a focus on enhancing the bioavailability and duration of action of a drug in order to modify its therapeutic effect. Drug delivery technique is able to change a drug's pharmacokinetics and specificity by formulating it with various ingredients, drug carriers, and pieces of medical equipment [14][15][16][17][18]. Nanomedicine in drug delivery can achieve the improved delivery of water insoluble drugs, the delivery of large macromolecule drugs to intracellular sites of action, and the codelivery of two or more drugs or therapeutic agents for use in combination remedy [19][20][21].
Nanotubes, with their intrinsic properties, have been considered potential candidates for drug delivery carriers. The capped ends of nanotubes may be opened up by oxidation, allowing for the insertion of molecules of interest inside the nanotubes. Carbon nanotubes (CNTs) can easily penetrate cells, delivering drugs directly to the cytoplasm or nucleus. Nanotubes conform to a perpendicular position to the cell membrane during uptake, perforating and diffusing through the lipid bilayer to enter the cytoplasm. Functionalized CNTs are easily internalized by cells through passive and endocytosis-independent mechanisms [22][23][24][25][26][27].
In this research, we have focused on (+)-catechin, betulinic acid, ursolic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin, adsorbed onto the surface of (6,6) armchair SWCNT in a water medium for preventing the activity of the monkeypox virus (Scheme 2). The structure of (+)-catechin, betulinic acid, ursolic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin in the Sarracenia purpurea medicinal plant (a carnivorous plant in the Sarraceniaceae family) has been investigated in this study as a relatively stable drug for adsorption onto the surface of (6,6) armchair SWCNT through the drug delivery method (Scheme 2). Thus, a series of quantum theoretical approaches, including DFT methods, has been used in order to find the optimized coordination of (+)-catechin, betulinic acid, ursolic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin, adsorbed onto (6,6) armchair SWCNT by using Gaussian 16 revision C.01 program (Scheme 2) [28]. The adsorption of these compounds onto (6,6) armchair SWCNT has indicated the nature of chemisorption for the bond distance of O-C of about 1.5 Å, with the equilibrium electron diffusion of effective compounds of Scheme 2. Mechanism of adsorption of luteolin-7-O-glucoside onto the surface of (6,6) armchair SWCNT in a water medium at 300 K.
The structure of (+)-catechin, betulinic acid, ursolic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin in the Sarracenia purpurea medicinal plant (a car- nivorous plant in the Sarraceniaceae family) has been investigated in this study as a relatively stable drug for adsorption onto the surface of (6,6) armchair SWCNT through the drug delivery method (Scheme 2). Thus, a series of quantum theoretical approaches, including DFT methods, has been used in order to find the optimized coordination of (+)-catechin, betulinic acid, ursolic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin, adsorbed onto (6,6) armchair SWCNT by using Gaussian 16 revision C.01 program (Scheme 2) [28]. The adsorption of these compounds onto (6,6) armchair SWCNT has indicated the nature of chemisorption for the bond distance of O-C of about 1.5 Å, with the equilibrium electron diffusion of effective compounds of Sarracenia purpurea (adsorbate) and single-walled carbon nanotube (adsorbent) (Scheme 2).

Theoretical Frameworks and Computational Methods
The geometric optimization of the compounds in this paper has been performed via the framework of DFT using the three-parameter Becke's exchange [29] and Lee-Yang-Parr's correlation non-local functional [30], usually known as the B3LYP method and basis set of 6-311+G(2d,p). The density functional theory (DFT) is one of the most employed approximations of Hohenberg, Kohn and Sham and allows the theoretical study of material properties [31]. Density functional theory (DFT) represents an advantageous methodology for estimating chemical systems, and discovering its similarities and differences to other computational employed methodologies is of importance [32,33].
In this work, the Onsager model has been used. This was developed by Frisch, Wong and Wiberg and utilizes spherical cavities. Even though this implies a less accurate description of the solute-solvent interface, this approximation simplifies the evaluation of energy formatives in geometry optimizations and frequency analysis. Moreover, Cramer and Truhlar improved this model at the dipole level [34][35][36][37][38]. In fact, a cavity must have a physical sense, such as in the Onsager model, and a mathematical ability, as often demonstrated in other descriptions of solvent impacts [39]. On the other hand, the cavity has to keep out the solvent, including its frontiers, as the largest probability part of the solute charge distribution [39][40][41][42][43].
Basically, a group of quantum theoretical methods has been performed to explore some physical and chemical properties from optimized structure of (+)-catechin, betulinic acid, ursolic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin in Sarracenia purpurea medicinal plant, adsorbed onto the surface of (6,6) armchair CNT. This includes charge distribution, thermodynamic calculations and nuclear magnetic resonance analysis due to designing a drug delivery model using Gaussian 16 revision C.01 program [28]. Moreover, the gauge-including atomic orbitals (GIAO) have been adopted to solve the gauge problem in the calculation of nuclear magnetic shielding for [(+)-catechin, betulinic acid, ursolic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin in Sarracenia purpurea, adsorbed onto the surface of (6,6) armchair CNT using density functional theory (DFT) calculation.

Results and Discussion
CNTs or carbon nanotubes describe drug delivery platforms that may be functionalized with various biomolecules containing antibodies, proteins, and DNA. This permits the particular target to transferring the special tissues, organs, or cells. Thus, these compounds can easily penetrate cells, delivering drugs directly to the cytoplasm or nucleus. Drug delivery systems improve the pharmacological and therapeutic profile and efficacy of the drug in question and lower the occurrence of off-target outcomes.
Moreover, the electrostatic potential map (ESP) was exhibited, which indicated the region including the attractive-repulsive force of a fix charge at different points in space that were parallel from a molecular surface of (+)-catechin, betulinic acid, ursolic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin in Sarracenia purpurea (Figure 1a-f).
The single-walled (6,6) armchair carbon nanotube was used as an additive to enhance the magnetic and electric sensitivities. These results were attributed to the excellent electromagnetic conductivity of the carbon nanostructure. The recommended mechanism of drug delivery involved (+)-catechin, betulinic acid, ursolic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin being calculated under the effect of the carbon nanotube and thereby releasing the drug.
Moreover, the electrostatic potential map (ESP) was exhibited, which indicated the region including the attractive-repulsive force of a fix charge at different points in space that were parallel from a molecular surface of (+)-catechin, betulinic acid, ursolic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin in Sarracenia purpurea (Figure 1a-f).
The single-walled (6,6) armchair carbon nanotube was used as an additive to enhance the magnetic and electric sensitivities. These results were attributed to the excellent electromagnetic conductivity of the carbon nanostructure. The recommended mechanism of drug delivery involved (+)-catechin, betulinic acid, ursolic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin being calculated under the effect of the carbon nanotube and thereby releasing the drug.

Charge Transfer
Moreover, the results of atomic charge (Q) in Table 1 in a polar medium of water solution indicated the stability of (+)-catechin, betulinic acid, ursolic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin in Sarracenia purpurea drug joint to the surface of (6,6) armchair SWCNT as a drug delivery technique for treating the monkeypox disease ( Figure 2).  Figure 2 suggests that the reasons for the various existing observed results of (+)-catechin, betulinic acid, ursolic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin adsorbed onto the surface of (6,6) armchair SWCNT were principally bound to the position of the active sites of labeled hydrogen, carbon, and oxygen, which move the charge of electrons in these compounds in polar water molecules. In fact, the partial charges were obtained by fitting the electrostatic potential with a correlation coefficient of R 2 = 0.9634 to fixed charges of H, C, and O atoms of  Figure 2 suggests that the reasons for the various existing observed results of (+)catechin, betulinic acid, ursolic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin adsorbed onto the surface of (6,6) armchair SWCNT were principally bound to the position of the active sites of labeled hydrogen, carbon, and oxygen, which move the charge of electrons in these compounds in polar water molecules. In fact, the partial charges were obtained by fitting the electrostatic potential with a correlation coefficient of R 2 = 0.9634 to fixed charges of H, C, and O atoms of (+)-catechin, betulinic acid, ursolic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin, which were adsorbed onto the surface of (6,6) armchair CNT. Therefore, we assessed the electrophilic side chains of (+)catechin, betulinic acid, ursolic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin in Sarracenia purpurea medicinal plant to find the reason for the activity and the stability of this drug against monkeypox virus activity.
It was notable that polarization functions into the applied basis set in the computations always demonstrated a significant achievement in the simulation and modeling methods of theoretical levels. The normal modes of IR spectra were explored via harmonic potential wells by analytic methods which kept the movement of all atoms at the same time in the vibration time scale, leading to a natural definition of molecular vibrations (Table 2 and Figure 4). armchair carbon nanotube as an adsorbent (Scheme 2). The results of physical and thermodynamic properties of dipole moment, ∆H, ∆G and ∆S for (+)-catechin, betulinic acid, ursolic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin, adsorbed onto the surface of (6,6) armchair CNT using the B3LYP/6-311+G(2d,p) method, are represented in Table 2 and Figure 4. It was notable that polarization functions into the applied basis set in the computations always demonstrated a significant achievement in the simulation and modeling methods of theoretical levels. The normal modes of IR spectra were explored via harmonic potential wells by analytic methods which kept the movement of all atoms at the same time in the vibration time scale, leading to a natural definition of molecular vibrations (Table 2 and Figure 4).  The results of the above observations strongly suggested that (+)-catechin, betulinic acid, ursolic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin in Sarracenia purpurea medicinal plants, adsorbed onto the surface of (6,6) armchair SWCNT using the B3LYP/6-311+G(2d,p) method in a water solvent at 300 K, was predominantly due to basis set functions which were induced by a change in the polarity of the environment. As shown in Figure 4, a curve of degree 3 with the relation coefficient of R 2 = 0.9002 proved that an increase in the dielectric constant enhanced the stability and the efficiency of this drug for treating the monkeypox disease.
In fact, single-walled carbon nanotubes reviewed in general physically adsorbed many of the organic molecules considered, and we ameliorated their detecting properties through chemisorption study.

HOMO and LUMO Analysis
The ionization caused the highest occupied molecular orbital (HOMO) energy and the electron affinity produced the lowest unoccupied molecular orbital (LUMO) energy. These were calculated and their results are reported for (+)-catechin, betulinic acid, ursolic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin in Table 3. The HOMO, LUMO and band energy gap (ev) presented the pictorial explanation of the frontier molecular orbitals and their respective positive and negative zones, which were important factors for identifying the molecular characteristics of effective compounds in Sarracenia purpurea drugs. Table 3. The HOMO, LUMO and band energy gap (ev) for effective compounds of (+)-catechin, betulinic acid, ursolic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin in Sarracenia purpurea drug.

Compounds E LUMO (ev) E HOMO (ev) ∆E = E LUMO -E HOMO (ev)
(+)-catechin the electron affinity produced the lowest unoccupied molecular orb These were calculated and their results are reported for (+)-catechi solic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and m The HOMO, LUMO and band energy gap (ev) presented the pictori frontier molecular orbitals and their respective positive and negativ important factors for identifying the molecular characteristics of eff Sarracenia purpurea drugs. the electron affinity produced the lowest unoccupied molecular orbital (LUMO) These were calculated and their results are reported for (+)-catechin, betulinic a solic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin in T The HOMO, LUMO and band energy gap (ev) presented the pictorial explanatio frontier molecular orbitals and their respective positive and negative zones, whic important factors for identifying the molecular characteristics of effective compo Sarracenia purpurea drugs. These were calculated and their results are reported for (+)-catech solic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and The HOMO, LUMO and band energy gap (ev) presented the pictor frontier molecular orbitals and their respective positive and negativ important factors for identifying the molecular characteristics of eff Sarracenia purpurea drugs. These were calculated and their results are reported for (+)-catechin, betulinic solic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin in The HOMO, LUMO and band energy gap (ev) presented the pictorial explanatio frontier molecular orbitals and their respective positive and negative zones, wh important factors for identifying the molecular characteristics of effective comp Sarracenia purpurea drugs. These were calculated and their results are reported for (+)-cate solic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and The HOMO, LUMO and band energy gap (ev) presented the pict frontier molecular orbitals and their respective positive and nega important factors for identifying the molecular characteristics of Sarracenia purpurea drugs. These were calculated and their results are reported for (+)-catechin, betulini solic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin i The HOMO, LUMO and band energy gap (ev) presented the pictorial explana frontier molecular orbitals and their respective positive and negative zones, w important factors for identifying the molecular characteristics of effective com Sarracenia purpurea drugs. In fact, the HOMO showed the capability to give an electron w electron acceptor exhibited the capability to achieving an electron. gap (∆E = E LUMO − EHOMO) indicated the energy difference between LUMO orbital, which introduced stability to the structure and un

3.7674
In fact, the HOMO showed the capability to give an electron while the LUM electron acceptor exhibited the capability to achieving an electron. Therefore, th gap (∆E = E LUMO − EHOMO) indicated the energy difference between frontier HO LUMO orbital, which introduced stability to the structure and unraveled the In fact, the HOMO showed the capability to give an electron wh electron acceptor exhibited the capability to achieving an electron. T gap (∆E = E LUMO − EHOMO) indicated the energy difference between LUMO orbital, which introduced stability to the structure and unr

3.7674
In fact, the HOMO showed the capability to give an electron while the LUM electron acceptor exhibited the capability to achieving an electron. Therefore, the gap (∆E = E LUMO − EHOMO) indicated the energy difference between frontier HOM LUMO orbital, which introduced stability to the structure and unraveled the c In fact, the HOMO showed the capability to give an electron w electron acceptor exhibited the capability to achieving an electron. gap (∆E = E LUMO − EHOMO) indicated the energy difference between LUMO orbital, which introduced stability to the structure and un activity of the molecule. In this paper, the energy gap established h

3.7674
In fact, the HOMO showed the capability to give an electron while the LUM electron acceptor exhibited the capability to achieving an electron. Therefore, th gap (∆E = E LUMO − EHOMO) indicated the energy difference between frontier HO LUMO orbital, which introduced stability to the structure and unraveled the activity of the molecule. In this paper, the energy gap established how (+)-catech −5.5318 3.7674 In fact, the HOMO showed the capability to give an electron while the LUMO as an electron acceptor exhibited the capability to achieving an electron. Therefore, the energy gap (∆E = E LUMO − E HOMO ) indicated the energy difference between frontier HOMO and LUMO orbital, which introduced stability to the structure and unraveled the chemical activity of the molecule. In this paper, the energy gap established how (+)catechin, betulinic acid, ursolic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin interacted with the surface of (6,6) armchair CNT. Besides, frontier molecular orbitals ran an important function in the optical and electrical properties, like in UV-VIS spectra [47]. Figure 5 demonstrates the changes in energy gap (E LUMO − E HOMO ) versus various effective compounds in Sarracenia purpurea medicinal plant consisting of (+)-catechin, betulinic acid, ursolic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin, adsorbed onto the surface of (6,6) armchair CNT using the B3LYP/6-311+G(2d,p) quantum method. Additionally, in order to obtain more conclusive approval in identifying the compound characteristics of these structures, a series of chemical reactivity parameters like chemical potential (µ), electronegativity (χ), hardness (η), softness (ζ), electrophilicity index (ψ) was designed using the following equations (Table 4)   The negative amounts of the chemical potential (µ) and the positive values of other Additionally, in order to obtain more conclusive approval in identifying the compound characteristics of these structures, a series of chemical reactivity parameters like chemical potential (µ), electronegativity (χ), hardness (η), softness (ζ), electrophilicity index (ψ) was designed using the following equations (Table 4) [48][49][50]: The negative amounts of the chemical potential (µ) and the positive values of other quantities exhibited a good stability of (+)-catechin, betulinic acid, ursolic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin in Sarracenia purpurea drug through adsorption onto the surface of (6,6) armchair CNT correlated with the trend of drug delivery ( Figure 6). These stable complexes of these compounds with Monkeypox protein virus illustrated the molecular drug delivery.

UV-VIS Spectroscopies
The energy gap between HOMO and LUMO distinguished the attributes of molecular electrical transport [51]. Through the Frank-Condon principle, the maximum absorption peak (max) depended on an ultraviolet-visible (UV-VIS) spectrum to vertical excitation.

UV-VIS Spectroscopies
The energy gap between HOMO and LUMO distinguished the attributes of molecular electrical transport [51]. Through the Frank-Condon principle, the maximum absorption peak (max) depended on an ultraviolet-visible (UV-VIS) spectrum to vertical excitation.

Conclusions
Sarracenia purpurea as a medicinal plant can be applied in the prevention the monkeypox virus through the adsorption of its several effective compounds including (+)-catechin, betulinic acid, ursolic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin onto the surface of (6,6) armchair single-walled carbon nanotube as the drug delivery model. This is due to the direct electron transfer principle, which was studied by density functional theory (DFT) methods.
On the other hand, we used the B3LYP/6-311+G (2d,p) level of theory to evaluate the aptitude of SWCNT in adsorbing the effective compounds in Sarracenia purpurea medicinal plant through nuclear magnetic resonance and thermodynamic parameters. In The simulation of betulinic acid, (+)-catechin, luteolin-7-O-glucoside, myricetin, quercetin-3-O-galactoside, and ursolic acid, adsorbed onto the surface of (6,6) armchair SWCNT, showed that the stabilization energy of these compounds was affected by the Monte Carlo force field and temperature in medium of water.

Conclusions
Sarracenia purpurea as a medicinal plant can be applied in the prevention the monkeypox virus through the adsorption of its several effective compounds including (+)-catechin, betulinic acid, ursolic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin onto the surface of (6,6) armchair single-walled carbon nanotube as the drug delivery model. This is due to the direct electron transfer principle, which was studied by density functional theory (DFT) methods.
On the other hand, we used the B3LYP/6-311+G (2d,p) level of theory to evaluate the aptitude of SWCNT in adsorbing the effective compounds in Sarracenia purpurea medicinal plant through nuclear magnetic resonance and thermodynamic parameters. In fact, the achieved results represented that the feasibility of using (6,6) armchair SWCNT and these compounds became the norm in the drug delivery system which was attained by quantum calculations due to the physico-chemical properties of NMR and IR spectroscopy [52].