Drug delivery of Mechlorethamine as anticancer drug by Silicon, Carbon and Aluminum Nitride nanocages

doi:10.21203/rs.3.rs-3121816/v1

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Drug delivery of Mechlorethamine as anticancer drug by Silicon, Carbon and Aluminum Nitride nanocages

https://doi.org/10.21203/rs.3.rs-3121816/v1

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The adsorption of Mechlorethamine on silicon, carbon and aluminum nitride (Si₇₆, C₇₆ and Al₃₈N₃₈) nanocages are investigated. The effects of V adoption on potential of Si₇₆, C₇₆ and Al₃₈N₃₈ nanocages to delivery the Mechlorethamine are investigated. The adsorption energy, Gibbs free energy, recovery time, orbital gap energy, charge transfer of interactions of Si₇₆, C₇₆, Al₃₈N₃₈, V-Si₇₆, V-C₇₆ and V-Al₃₈N₃₈ nanocages with Mechlorethamine are calculated. Results shown that the Si₇₆ and Al₃₈N₃₈ nanocage has higher potential to Mechlorethamine delivery than C₇₆ nanocage. The V adoption of nanocages can increase the interactions of Si₇₆, C₇₆ and Al₃₈N₃₈ nanocages with Mechlorethamine and their abilities to drug delivery. Finally, results are demonstrated that the V-Si₇₆ and V-Al₃₈N₃₈ are acceptable nanocages to delivery of Mechlorethamine with high performance.

Cancer drug

Recovery time

Adsorption energy

Mechlorethamine

Nanocages

Solvent effect

In recent years, the Mechlorethamine has been used as anticancer drug to treat various types of cancers such as prostate, gastric, colorectal and breast cancers [1–3]. The Mechlorethamine is joined to DNA and it is averted the duplication of cancer cells in body [4–6]. In recent years, the potential of nanostructures for delivery of cancer drugs have been examined [8–10].

In recent years, the utilization of nanomaterials including the metal doped nanocages as acceptable materials has been increased because these metal doped nanocages have unique chemical and physical properties [11, 12]. The metal doped nanocages due to structural stability, suitable sensitivity to drugs, unique globular shape are stable candidates to ransfer the various types of cancer drugs [13, 14].

Bautista et al. [15] have examined the interactions of acetylsalicylic acid with boron nitride nanostructures by calculation methods and they have demonstrated that the adsorption of acetylsalicylic acid on boron nitride nanostructures complexes is chemical type and it is suitable for drug delivery [15].

Shakerzadeh et al. [16] have examined the adsorption of pristine and metal-encapsulated fullerenes toward the hydroxyurea and nitrosourea anticancer drugs by theoretical methods and they have provided the novel insights for developing the boron nitride nanostructures as drug delivers by calculation methods [16].

Gholami et al. [17] have examined potential of pristine and metal-encapsulated fullerenes in delivery of β-lapachone anticancer drug by theoretical models ad they have demonstrated that the β-lapachone anticancer drug can deliver with B₃₆N₃₆ nanocage [17].

In this study, the adsorption of Mechlorethamine as anticancer drug on metal doped nanocages are investigated. The recovery time for complexes of Si₇₆-Mechlorethamine, C₇₆-Mechlorethamine, Al₃₈N₃₈-Mechlorethamine, V-Si₇₆-Mechlorethamine, V-C₇₆-Mechlorethamine and V-Al₃₈N₃₈-Mechlorethamine are examined to predict the properties of interactions of nanocages with Mechlorethamine drug.

In this work, the structures of Si₇₆, C₇₆, Al₃₈N₃₈, V-Si₇₆, V-C₇₆, V-Al₃₈N₃₈ and complexes of Si₇₆-Mechlorethamine, C₇₆-Mechlorethamine, Al₃₈N₃₈-Mechlorethamine, V-Si₇₆-Mechlorethamine, V-C₇₆-Mechlorethamine and V-Al₃₈N₃₈-Mechlorethamine are optimized by PW91PW91/6-311 + G (2d, 2p) model and M06-2X/cc-pVQZ model in GAMESS software [19, 20]. The adsorption parameters, charge transfers, bond gap energy and recovery time of Si₇₆, C₇₆, Al₃₈N₃₈, V-Si₇₆, V-C₇₆, V-Al₃₈N₃₈ and Mechlorethamine are calculated [21–23].

In this study we calculated all frequencies of optimized structures including the nanocages (Si₇₆, C₇₆ and Al₃₈N₃₈), metal doped nanocages (V-Si₇₆, V-C₇₆ and V-Al₃₈N₃₈), drug (Mechlorethamine), nanocage-drug complexes and metal doped nanocages-drug complexes by PW91PW91/6-311 + G (2d, 2p) model and M06-2X/cc-pVQZ model in order to confirm these optimized structures are real structures [19–23].

In this study, all positions for doping the Vanadium atoms on Si₇₆, C₇₆ and Al₃₈N₃₈ nanocages are examined, Results shown that when the Vanadium atoms in Si and C nanocages (Si₇₆ and C₇₆) are doped in two front C and Si atoms the most stable nanocages (V-Si₇₆ and V-C₇₆) from thermodynamic view point are produced (structures Fig. 1). Results indicated that when the Vanadium atoms in AlN nanocage (Al₃₈N₃₈) are doped in two front Al and N atoms the most stable nanocages (V-Al₃₈N₃₈) from thermodynamic view point are produced (structures Fig. 1).

In this studym we considered all possible charge ions of Vanadium including the V^+ 2 and V^+ 3 ions. Results shown that in the V-Si₇₆, V-C₇₆, V-Al₃₈N₃₈ nanocages the Vanadium in V^+ 3, V^+ 2 and V^+ 3 ions have the most stable nanostructures, respectively. Results indicated that in the V-C₇₆-Mechlorethamine and V-Al₃₈N₃₈-Mechlorethamine the Vanadium in charge ions of V^+ 2, V^+ 3 and V^+ 3 have the most stable nanostructures, from thermodynamic viewpoints.

In this study, the COSMO (COnductor-like Screening MOdel) model is used for examination the effects of water as polar solvent for examination the potential of silicon, carbon and aluminum nitride nanocages (Si₇₆, C₇₆, Al₃₈N₃₈, V-Si₇₆, V-C₇₆, V-Al₃₈N₃₈) as drug delivery of Mechlorethamine as anticancer drug [21–23].

3.1. Structural properties of nanocages

In this section, Si₇₆, C₇₆, Al₃₈N₃₈, V-Si₇₆, V-C₇₆, V-Al₃₈N₃₈ nanocages and Mechlorethamine are optimized. The optimized structures of Si₇₆, C₇₆, Al₃₈N₃₈, V-Si₇₆, V-C₇₆, V-Al₃₈N₃₈ and Mechlorethamine are presented in Fig. 1.

The adoption energy (E_adoption) values of V atoms on C₇₆ and Al₃₈N₃₈ nanocages are examined:

E_adoption = E_V−C76 – E_C76 – E_V and E_adoption = E_V−Al38N38 – E_Al38N38 – E_V (1)

Where the E_V−C76 and E_V−Al38N38 are total energy of complexes of V with C₇₆ and Al₃₈N₃₈ nanocages and the E_V is isolated energy of V atom and the E_C76 and E_Al38N38 are total energy of C₇₆ and Al₃₈N₃₈ nanocages.

The E_adoption of V-Si₇₆, V-C₇₆, V-Al₃₈N₃₈ are negative values and negative values of E_adoption are shown that V atoms are adopted to Si₇₆, C₇₆ and Al₃₈N₃₈ and therefore V-Si₇₆, V-C₇₆, V-Al₃₈N₃₈ are chemical and physical stable structures. The V atoms are formed the strong bonds with Si, C and AlN atoms of V-Si₇₆, V-C₇₆, V-Al₃₈N₃₈ nanocages.

Here, to investigate the structural stability of Si₇₆, C₇₆ and Al₃₈N₃₈ nanocages the cohesive energy [24] is obtained:

E_cohesive = (E_C76 – 76*E_C) / 76 and E_cohesive = (E_Al38N38 – 76*E_AlN) / 76 (2)

Results shown that the E_cohesive of C₇₆ and Al₃₈N₃₈ are negative values as reported in Table 1.

Table 1. The E_adoption, E_HLG and E_cohesive of Si₇₆, C₇₆, Al₃₈N₃₈, V-Si₇₆, V-C₇₆, V-Al₃₈N₃₈nanocages in eV and the E_adsorption, ΔH_adsorption, ΔG_adsorption, E_HLG, q(e)and τ (sec) of Si₇₆-Mechlorethamine, C₇₆-Mechlorethamine, Al₃₈N₃₈-Mechlorethamine, V-Si₇₆-Mechlorethamine, V-C₇₆-Mechlorethamine, V-Al₃₈N₃₈-Mechlorethaminenanocages complexes in eV.

PW91PW91/6-311+G (2d, 2p)				M06-2X/cc-pVQZ
Nanocages	E_adoption	E_HLG	E_cohesive	E_adoption	E_HLG	E_cohesive
C₇₆	------	2.60	-7.94	------	2.63	-7.87
Al₃₈N₃₈	------	2.26	-8.26	------	2.29	-8.19
Si₇₆	------	2.08	-8.51	------	2.11	-8.43
V-C₇₆	-4.26	2.35	-8.12	-4.20	2.40	-8.02
V-Al₃₈N₃₈	-4.38	2.07	-8.32	-4.33	2.10	-8.25
V-Si₇₆	-4.51	1.89	-8.61	-4.46	1.94	-8.49
PW91PW91/6-311+G (2d, 2p) in gas phase
Complexes	E_adsorption	ΔH_adsorption	ΔG_adsorption	E_HLG	q (e)	*τ (sec)*
C₇₆-Mechlorethamine (a)	-2.50	-2.89	-2.85	3.64	0.372	45.38
Al₃₈N₃₈-Mechlorethamine (c)	-2.64	-3.01	-2.97	3.34	0.390	48.14
Si₇₆-Mechlorethamine (i)	-2.70	-3.10	-3.06	3.26	0.400	49.10
V-C₇₆-Mechlorethamine (e)	-3.16	-3.56	-3.53	3.43	0.450	51.07
V-Al₃₈N₃₈-Mechlorethamine (g)	-3.27	-3.67	-3.61	3.14	0.471	55.19
V-Si₇₆-Mechlorethamine (k)	-3.38	-3.80	-3.75	3.07	0.484	55.79
C₇₆-Mechlorethamine (b)	-2.45	-2.83	-2.79	3.68	0.366	44.47
Al₃₈N₃₈-Mechlorethamine (d)	-2.59	-2.95	-2.91	3.38	0.385	47.18
Si₇₆-Mechlorethamine (j)	-2.65	-3.03	-2.99	3.30	0.394	48.12
V-C₇₆-Mechlorethamine (f)	-3.09	-3.49	-3.46	3.48	0.445	50.04
V-Al₃₈N₃₈-Mechlorethamine (h)	-3.21	-3.60	-3.54	3.19	0.467	54.08
V-Si₇₆-Mechlorethamine (l)	-3.31	-3.72	-3.68	3.12	0.479	54.66
M06-2X/cc-pVQZ in gas phase
Complexes	E_adsorption	ΔH_adsorption	ΔG_adsorption	E_HLG	q (e)	*τ (sec)*
C₇₆-Mechlorethamine (a)	-2.43	-2.80	-2.76	3.76	0.353	43.12
Al₃₈N₃₈-Mechlorethamine (c)	-2.56	-2.92	-2.88	3.45	0.371	45.73
Si₇₆-Mechlorethamine (i)	-2.62	-3.00	-2.96	3.37	0.380	46.65
V-C₇₆-Mechlorethamine (e)	-3.06	-3.46	-3.43	3.53	0.427	48.51
V-Al₃₈N₃₈-Mechlorethamine (g)	-3.18	-3.56	-3.51	3.23	0.447	52.42
V-Si₇₆-Mechlorethamine (k)	-3.28	-3.69	-3.64	3.16	0.459	52.99
C₇₆-Mechlorethamine (b)	-2.38	-2.75	-2.71	3.81	0.350	42.26
Al₃₈N₃₈-Mechlorethamine (d)	-2.50	-2.86	-2.82	3.49	0.366	44.82
Si₇₆-Mechlorethamine (j)	-2.56	-2.95	-2.90	3.41	0.376	45.72
V-C₇₆-Mechlorethamine (f)	-3.00	-3.38	-3.35	3.56	0.422	47.54
V-Al₃₈N₃₈-Mechlorethamine (h)	-3.12	-3.49	-3.44	3.27	0.443	51.38
V-Si₇₆-Mechlorethamine (l)	-3.21	-3.61	-3.56	3.19	0.454	51.93
COSMO in water
Complexes	E_adsorption	ΔH_adsorption	ΔG_adsorption	E_HLG	q (e)	*τ (sec)*
C₇₆-Mechlorethamine (a)	-2.58	-2.97	-2.93	3.530	0.39	47.65
Al₃₈N₃₈-Mechlorethamine (c)	-2.72	-3.11	-3.06	3.240	0.41	50.55
Si₇₆-Mechlorethamine (i)	-2.78	-3.19	-3.14	3.165	0.42	51.56
V-C₇₆-Mechlorethamine (e)	-3.25	-3.66	-3.62	3.320	0.47	53.62
V-Al₃₈N₃₈-Mechlorethamine (g)	-3.36	-3.79	-3.71	3.040	0.50	57.95
Si₇₆-Mechlorethamine (j)	-3.47	-3.91	-3.85	2.973	0.51	58.57
C₇₆-Mechlorethamine (b)	-2.53	-2.91	-2.87	3.570	0.39	46.70
Al₃₈N₃₈-Mechlorethamine (d)	-2.67	-3.04	-3.00	3.280	0.41	49.54
Si₇₆-Mechlorethamine (j)	-2.73	-3.12	-3.08	3.202	0.42	50.53
V-C₇₆-Mechlorethamine (f)	-3.19	-3.59	-3.55	3.350	0.47	52.55
V-Al₃₈N₃₈-Mechlorethamine (h)	-3.30	-3.72	-3.63	3.090	0.49	56.79
V-Si₇₆-Mechlorethamine (l)	-3.41	-3.84	-3.77	3.011	0.50	57.40

In this study, to examine of electronic properties of Si₇₆, C₇₆, Al₃₈N₃₈, V-Si₇₆, V-C₇₆, V-Al₃₈N₃₈ nanocages and Mechlorethamine the gap energy (E_HLG) are calculated through the difference of energy of HOMO and LUMO orbitals [25] by theoretical methods:

E_HLG = E_LUMO – E_HOMO (3)

Where the E_HOMO and E_LUMO are energies of HOMO and LUMO orbitals of Si₇₆, C₇₆, Al₃₈N₃₈, V-Si₇₆, V-C₇₆, V-Al₃₈N₃₈ nanocages and Mechlorethamine.

The E_HLG of Si₇₆, C₇₆, Al₃₈N₃₈, V-Si₇₆, V-C₇₆, V-Al₃₈N₃₈ nanocages and Mechlorethamine are stated in Table 1. When Si, C and AlN atoms of Si₇₆, C₇₆, Al₃₈N₃₈ nanocages are replaced with V atoms the E_HLG are reduced. Therefore, the V-Si₇₆, V-C₇₆, V-Al₃₈N₃₈ nanocages with lower E_HLG than C₇₆ and Al₃₈N₃₈ nanocages have higher potential and abilities to transfer electrons and interactions with Mechlorethamine. In V-Si₇₆, V-C₇₆, V-Al₃₈N₃₈ nanocages the V atoms are the important sites and suitable positions for transferring the electrons and charges to Mechlorethamine.

3.2. Adsorption of Mechlorethamine on nanocages

In this study, to examine the abilities of Si₇₆, C₇₆, Al₃₈N₃₈, V-Si₇₆, V-C₇₆, V-Al₃₈N₃₈ nanocages for carrier of Mechlorethamine, the electronic properties and adsorption parameters of Si₇₆-Mechlorethamine, C₇₆-Mechlorethamine, Al₃₈N₃₈-Mechlorethamine, V-Si₇₆-Mechlorethamine, V-C₇₆-Mechlorethamine and V-Al₃₈N₃₈-Mechlorethamine complexes are calculated. The possible positions for adsorption of Mechlorethamine on Si₇₆, C₇₆, Al₃₈N₃₈, V-Si₇₆, V-C₇₆, V-Al₃₈N₃₈ nanocages are investigated and structures of Si₇₆-Mechlorethamine, C₇₆-Mechlorethamine, Al₃₈N₃₈-Mechlorethamine, V-Si₇₆-Mechlorethamine, V-C₇₆-Mechlorethamine and V-Al₃₈N₃₈-Mechlorethamine complexes are presented in Fig. 1.

Here, adsorption energy (E_adsorption) values for Si₇₆-Mechlorethamine, C₇₆-Mechlorethamine, Al₃₈N₃₈-Mechlorethamine, V-Si₇₆-Mechlorethamine, V-C₇₆-Mechlorethamine and V-Al₃₈N₃₈-Mechlorethamine complexes are calculated in Table 1:

E_adsorption = E_{Mechlorethamine−nanocage} – (E_nanocage + E_{Mechlorethamine}) (4)

Where, E_nanocage, E_{Mechlorethamine−nanocage} and E_{Mechlorethamine} are total energy of nanocages (C₇₆, Al₃₈N₃₈, V-C₇₆, V-Al₃₈N₃₈), Mechlorethamine and nanoacge-Mechlorethamine complexes (C₇₆-Mechlorethamine, Al₃₈N₃₈-Mechlorethamine, V-C₇₆-Mechlorethamine and V-Al₃₈N₃₈-Mechlorethamine) [26–28].

In this study, to investigate the stability of Si₇₆-Mechlorethamine, C₇₆-Mechlorethamine, Al₃₈N₃₈-Mechlorethamine, V-Si₇₆-Mechlorethamine, V-C₇₆-Mechlorethamine and V-Al₃₈N₃₈-Mechlorethamine complexes from thermodynamic view point, the thermodynamic indexes including the enthalpy change (ΔH) and Gibbs free energy (ΔG) are calculated. Here, ΔH and ΔG values for nanocage-Mechlorethamine complexes are calculated in Table 1:

ΔG_adsorption = G_{Mechlorethamine−nanocage} – (G_nanocage + G_{Mechlorethamine}) (5)

ΔH_adsorption = H_{Mechlorethamine−nanocage} – (H_nanocage + H_{Mechlorethamine}) (6)

The G_nanocage, G_{Mechlorethamine−nanocage} and G_{Mechlorethamine} are Gibbs free energy of nanocages (C₇₆, Al₃₈N₃₈, V-C₇₆, V-Al₃₈N₃₈), Mechlorethamine and nanoacge-Mechlorethamine complexes (C₇₆-Mechlorethamine, Al₃₈N₃₈-Mechlorethamine, V-C₇₆-Mechlorethamine and V-Al₃₈N₃₈-Mechlorethamine). Also, in this study the H_nanocage, H_{Mechlorethamine−nanocage} and H_{Mechlorethamine} are enthalpy of nanocages, Mechlorethamine and nanoacge-Mechlorethamine complexes [29].

The Fig. 1a to 1k are presented the structures of possible nanoacge-Mechlorethamine complexes (Si₇₆-Mechlorethamine, C₇₆-Mechlorethamine, Al₃₈N₃₈-Mechlorethamine, V-Si₇₆-Mechlorethamine, V-C₇₆-Mechlorethamine and V-Al₃₈N₃₈-Mechlorethamine). The geometries of metal doped nanocages (V-C₇₆ and V-Al₃₈N₃₈) after adsorption of Mechlorethamine are changed and there are strong interactions between atoms of Mechlorethamine with V atoms of V-C₇₆ and V-Al₃₈N₃₈. The Mechlorethamine are adsorbed on surfaces of V sites of metal doped nanocages and about V-Si₇₆-Mechlorethamine, C₇₆-Mechlorethamine, Al₃₈N₃₈-Mechlorethamine the Mechlorethamine has week interaction with C and AlN atoms of C₇₆ and Al₃₈N₃₈.

The calculated the suitable distances between the Mechlorethamine and Si₇₆, C₇₆, Al₃₈N₃₈, V-Si₇₆, V-C₇₆, V-Al₃₈N₃₈ nanocages as drug delivers to achieve the best adsorption energy of drug-nanocage complexes (Si₇₆-Mechlorethamine, C₇₆-Mechlorethamine, Al₃₈N₃₈-Mechlorethamine, V-Si₇₆-Mechlorethamine, V-C₇₆-Mechlorethamine and V-Al₃₈N₃₈-Mechlorethamine) are reported in Fig. 1. Results shown that for each drug-nanocage complexes (Si₇₆-Mechlorethamine, C₇₆-Mechlorethamine, Al₃₈N₃₈-Mechlorethamine, V-Si₇₆-Mechlorethamine, V-C₇₆-Mechlorethamine and V-Al₃₈N₃₈-Mechlorethamine) the one reported distance between the Mechlorethamine and Si₇₆, C₇₆, Al₃₈N₃₈, V-Si₇₆, V-C₇₆, V-Al₃₈N₃₈ nanocages can achieve the best adsorption energy of drug-nanocage complexes.

The calculated E_adsorption, ΔG_adsorption and ΔH_adsorption of nanoacge-Mechlorethamine complexes including the structures a to k are reported in Table 1. The all of E_adsorption, ΔG_adsorption and ΔH_adsorption values are negative and so, adsorption of Mechlorethamine on surfaces of Si₇₆, C₇₆, Al₃₈N₃₈, V-Si₇₆, V-C₇₆, V-Al₃₈N₃₈ are spontaneous interactions and exothermic reactions.

The calculated E_HLG of nanoacge-Mechlorethamine complexes including the structures a to h by are reported in Table 1. The E_HLG of Si₇₆, C₇₆, Al₃₈N₃₈, V-Si₇₆, V-C₇₆, V-Al₃₈N₃₈ after Mechlorethamine adsorption are changed, significantly. The Mechlorethamine has suitable effects on E_HLG of C₇₆, Al₃₈N₃₈, V-C₇₆ and V-Al₃₈N₃₈ which is indicated the strong interactions between the Mechlorethamine and nanocages. The E_HLG of V-Al₃₈N₃₈-Mechlorethamine are lower than V-C₇₆-Mechlorethamine and also the Al₃₈N₃₈-Mechlorethamine has lower the E_HLG than C₇₆-Mechlorethamine.

In this study, the recovery or desorption time (τ) as important index for Mechlorethamine delivery is calculated to predict the needed time to desorb the Mechlorethamine from Si₇₆, C₇₆, Al₃₈N₃₈, V-Si₇₆, V-C₇₆, V-Al₃₈N₃₈ nanocages [30]. The τ index is exponentially associated to E_adsorption and the high adsorption interactions of Si₇₆, C₇₆, Al₃₈N₃₈, V-Si₇₆, V-C₇₆, V-Al₃₈N₃₈ with Mechlorethamine are needed to high desorption time. The τ index is calculated in Table 1:

τ = (1/ϑ) * exp (-E_adsorption / KT) (7)

Where, K is Boltzmann’s constant, T is temperature in Kelvin and ϑ is attempt frequency of nanoacge-Mechlorethamine complexes (C₇₆-Mechlorethamine, Al₃₈N₃₈-Mechlorethamine, V-C₇₆-Mechlorethamine and V-Al₃₈N₃₈-Mechlorethamine). Results indicated that, the τ index of V-C₇₆-Mechlorethamine and V-Al₃₈N₃₈-Mechlorethamine due to strong interactions between metal doped naonocages and Mechlorethamine are higher than C₇₆-Mechlorethamine and Al₃₈N₃₈-Mechlorethamine. The τ index of V-Si₇₆-Mechlorethamine and V-Al₃₈N₃₈-Mechlorethamine are higher than V-C₇₆-Mechlorethamine and also the Al₃₈N₃₈-Mechlorethamine has higher the τ index than C₇₆-Mechlorethamine.

In this study, results indicated that V-C₇₆-Mechlorethamine and V-Al₃₈N₃₈-Mechlorethamine have lower E_HLG values, higher E_adsorption and ΔG_adsorption values and also have higher the recovery or desorption time than Al₃₈N₃₈-Mechlorethamine and C₇₆-Mechlorethamine. Finally, through examined parameters including the E_adsorption ΔG_adsorption and τ index it can be concluded the V-Al₃₈N₃₈ and V-C₇₆ have high potential to Mechlorethamine adsorption and V-Al₃₈N₃₈ and V-C₇₆ are acceptable nanocages to Mechlorethamine carry and delivery of Mechlorethamine.

3.3. Solvent effects on Mechlorethamine adsorption on nanocages

In this study, effects solvent is examined on Mechlorethamine adsorption on Si₇₆, C₇₆, Al₃₈N₃₈, V-Si₇₆, V-C₇₆, V-Al₃₈N₃₈ nanocages. Here, the E_adsorption, ΔG_adsorption and ΔH_adsorption values of nanoacge-Mechlorethamine complexes (C₇₆-Mechlorethamine, Al₃₈N₃₈-Mechlorethamine, V-C₇₆-Mechlorethamine and V-Al₃₈N₃₈-Mechlorethamine) are calculated. The calculated E_HLG, q and τ index of interactions of Si₇₆, C₇₆, Al₃₈N₃₈, V-Si₇₆, V-C₇₆, V-Al₃₈N₃₈ with Mechlorethamine including the structures a to k by are calculated in water and results are reported in Table 1.

In water, all calculated E_adsorption, ΔG_adsorption and ΔH_adsorption values are negative similar to gas phase which is shown interactions of Mechlorethamine with Si₇₆, C₇₆, Al₃₈N₃₈, V-Si₇₆, V-C₇₆, V-Al₃₈N₃₈ nanocages are exothermic reactions. The E_adsorption, ΔG_adsorption and ΔH_adsorption values of V-C₇₆-Mechlorethamine and V-Al₃₈N₃₈-Mechlorethamine are more negative than C₇₆-Mechlorethamine and Al₃₈N₃₈-Mechlorethamine in water. Also the Al₃₈N₃₈ has more negative E_adsorption, ΔG_adsorption and ΔH_adsorption values than C₇₆ to Mechlorethamine adsorption in water. The water as polar solvent is increased and improved the interactions of Mechlorethamine with nanocages.

The Mechlorethamine adsorption on Si₇₆, C₇₆, Al₃₈N₃₈, V-Si₇₆, V-C₇₆, V-Al₃₈N₃₈ nanocages are calculated. The V-Si₇₆, V-C₇₆, V-Al₃₈N₃₈ nanocages with lower E_HLG than Si₇₆, C₇₆ and Al₃₈N₃₈ nanocages have higher potential to transfer electrons to Mechlorethamine. In V-Si₇₆, V-C₇₆, V-Al₃₈N₃₈ nanocages the V atoms are the important sites for transferring the electrons and charges to Mechlorethamine. The calculated E_adsorption, ΔG_adsorption and ΔH_adsorption values for nanocages-Mechlorethamine complexes are negative and Mechlorethamine adsorption on nanocages are spontaneous interactions and exothermic reactions. The E_adsorption, ΔG_adsorption and ΔH_adsorption values of V doped nanocages are more negative than nanocages. Results indicated that, the τ index of V-Si₇₆-Mechlorethamine, V-C₇₆-Mechlorethamine and V-Al₃₈N₃₈-Mechlorethamine are higher than C₇₆-Mechlorethamine and Al₃₈N₃₈-Mechlorethamine. The nanocages-Mechlorethamine in water have lower E_HLG than gas phase. In water the τ index of V-Si₇₆-Mechlorethamine and V-Al₃₈N₃₈-Mechlorethamine are higher than V-C₇₆-Mechlorethamine. Finally, the results demonstrated that the V-Si₇₆ and V-Al₃₈N₃₈ is acceptable nanocage to Mechlorethamine carry with high performance.

Acknowledgment:

The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through the large research group program under grant number (R.G.P.02/519/44).

Funding: Not applicable

Conflicts of interest/Competing interests: Not applicable

Availability of data and material: Not applicable

Code availability: Not applicable

Authors' contributions: Shereen M. Mekkey: Conceptualization, Methodology, Software, F. Al-dolaimy: Formal analysis, Investigation Resources, Uday Abdul-Reda Hussein: Software, Validation, Writing - Original Draft, Shahad Mohammed Dhiaa Younis: Writing - Original Draft, Writing - Review & Editing, Abed J. Kadhim: Validation, Formal analysis, Investigation Resources, Mustafa Wathiq Abdul Kareem: Writing - Review & Editing, Visualization. Data Curation, Noor Kadhim Abed: Validation, Formal analysis, Investigation Resources, Mohammed Asiri: Validation, Validation, Formal analysis, Safa Alkhayyat: Conceptualization, Methodology, Software, Visualization, Ali Hashiem Alsalamy; Conceptualization, Methodology, Data Curation, Software.

Consent to participate: I confirmed

Consent for publication: I confirmed

Bodin J, Gateau J (2022) ACS Appl Mater Interfaces 14:40501–40512
Min Sun T, Wang YC (2022) ACS Nano 16:9183–9194
Li M, Gao Z, Cui J (2022) Langmuir 38:6780–6785
Kei Nishida Shin-nosuke, Nishimura (2022) Biomacromolecules 23:1569–1580
Yanfei Liu N, Wen (2022) Mol Pharm 19:805–818
Chen T (2021) J Chem Theory Comput 17:7850–7861
Julian Grundler K, Shin (2021) ACS Nano 15:16118–16129
Ma X, Yang X (2021) Langmuir 37, 11688–11694
Marie-Paule Pileni (2021) J Phys Chem C 125:20143–20156
Song J, Ju Y (2021) ACS Nano 15:10025–10038
Peilin Gu B, Chen (2021) ACS Appl Mater Interfaces 13:19660–19667
Hyungjun Kim SA, Yuk (2021) ACS Nano 15:4576–4593
Xianyu Song J, Ma (2021) ACS Appl Mater Interfaces 13:123–134
Mhd Anas Tomeh, Zhao X (2020) Mol Pharm 17:4421–4434
Bautista M, Arriagada D, Shakerzadeh E, Anota E (2022) J Mol Liquids 355:118980
Gholami A, Shakerzadeh E, Bautista M (2023) Inorg Chem Commun 148:110326
Gholami A, Shakerzadeh E, Anota E (2023), Polyhedron. 232, 116295
Chen Y, Zhang X-H (2020) ACS Nano 14:3640–3650
Yun, Liu (2020) Ind Eng Chem Res 59:4134–4149
Zijian Zhou Z, Shen (2020) ACS Appl Bio Mater 3:107–120
Klamt A, Schüürmann G (1993) J Chem Soc Perkin Trans 2:799–805
Hajime H, Minoru S, Yoshio I (1987) J Chem Phys 87:1107–1115
Klamt A, Moya C, Palomar J (2015) J Chem Theory and Comput 11:4220–4225
Maparu AK, Singh P (2022) Nanotechnology 33:495102
Ankur Sood A, Gupta (2022) Carbohydr Polym 294:119833
Lijun, Liu (2022) Int J Biol Macromol 218:568–579
Wissam Farhat V, Yeung (2022) Biomaterials Sci 10:5391–5429
Parra-Nieto J (2022) Adv Mater Interfaces 54:2201356
Jinsol, Choi (2022) J Ind Eng Chem 113:283–292
Yun Liu G, Yang (2022) Small 18:2106580

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Drug delivery of Mechlorethamine as anticancer drug by Silicon, Carbon and Aluminum Nitride nanocages

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Abstract

Figures

1. Introduction

2. Computational details

3. Results and discussions

3.1. Structural properties of nanocages

3.2. Adsorption of Mechlorethamine on nanocages

3.3. Solvent effects on Mechlorethamine adsorption on nanocages

4. Conclusions

Declarations

References

Additional Declarations

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