Complexation of nicotinic acid with first generation poly(amidoamine) dendrimers: A microscopic view from density functional theory

Badalkhani-Khamseh, Farideh; Bahrami, Aidin; Ebrahim‐Habibi, Azadeh; Hadipour, Nasser L.

doi:10.1016/j.cplett.2017.06.042

Cited by 23 publications

(8 citation statements)

References 43 publications

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“…SCRF (self-consistent reaction eld) is one of the most e cient methods to observe the solvent effect on a molecule in DFT [23][24][25]. Observing the solvent effect on a molecule is reasonably necessary as most laboratory work is done in different solvents.…”

Section: Solvationmentioning

confidence: 99%

Comparative Theoretical Study of Quinazolinone Derivatives in Different Solvents and Gas Phase. A Density Functional Theory (DFT) Calculations

Thapa

Tamang

Chettri

et al. 2023

Preprint

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In this work, five different Quinazolinone derivatives [C14H20(CO)2N2, C14H20(CO)2N2(2-Cl), C14H20(CO)2N2(4-Cl), C14H20(CO)2N2(4-OCH3) and C14H20(CO)2N2(4-NO2)] in gas and four different solvents (chloroform, acetone, methanol and DMSO) are theoretically studied and compared using DFT, B3LYP with basis set 6-31G(d,p). SCRF (self-consistent reaction field) for solvation and TD-DFT for UV/Vis spectra were also performed. With the increasing dielectric constant of a solvent, the effects like change in polarization, dipole moment, and charge delocalization are enhanced, resulting in the molecules' stability and reactivity determination due to the influence on the energy orbitals and other different parameters. Optimization, geometrical parameter determination, FMO, MEPs, ESP with TDA analysis, electronic energy, dipole moment, polarizability, different reactivity parameter calculation concerning HOMO-LUMO observations and UV/Vis spectroscopic characterization were obtained and analyzed.

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Section: Solvationmentioning

confidence: 99%

Comparative Theoretical Study of Quinazolinone Derivatives in Different Solvents and Gas Phase. A Density Functional Theory (DFT) Calculations

Thapa

Tamang

Chettri

et al. 2023

Preprint

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“…Among the possible carriers, dendrimers have been of particular interest due to their versatility. The use of dendritic structures in drug delivery usually exploits the internal cavities of the dendrimer for drug-loading purposes, − although, in some cases, drug molecules can be covalently bound to the dendrimer surface …”

Section: Introductionmentioning

confidence: 99%

“…There have been increasing efforts to understand the interaction of guest molecules and dendrimers using computational methods. ,,− For instance, PAMAM dendrimers were studied in complex with nicotinic acid, , ibuprofen, methotrexate, (salicylic acid, l -alanine, phenylbutazone and primidone), picoplatin, 5-fluorouracil, naphtalene, furosemide, and chalcone . Nevertheless, these studies considered the drug–dendrimer complexes on a 1:1 stoichiometry.…”

Section: Introductionmentioning

confidence: 99%

Drug-Loading Capacity of PAMAM Dendrimers Encapsulating Quercetin Molecules: A Molecular Dynamics Study with the 2016H66 Force Field

Ramos

Horta

2021

J. Chem. Inf. Model.

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The complexation of quercetin molecules with poly(amidoamine) (PAMAM) dendrimers of generation 0−3 was studied by molecular dynamics simulations. Three main points were addressed: (i) the effect of starting from different initial structures; (ii) the performance of the 2016H66 force field (recently validated in the context of dendrimer simulations) in predicting the experimental drug(quercetin)-loading capacity of PAMAM dendrimers; and (iii) the stability of quercetin−PAMAM complexes and their interactions. Initial structures generated by different restraint protocols led to faster convergence compared to initial structures generated by randomly placing the drug molecules in the simulation box. The simulations yielded meta-stable complexes where the loading numbers have converged to average values and were compared to experimentally obtained values. Once the first meta-stable state was reached, the drug−dendrimer complexes did not deviate significantly throughout the simulation. They were characterized in terms of structural properties, such as the radius of gyration and radial distribution functions. The results suggest that quercetin molecules interact mostly with the internal dendrimer monomers rather than to their surface.

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“…Since their synthesis in 1985 (Tomalia et al ( 1985 )), PAMAM dendrimers have been the most frequently studied dendrimers to solve the problems related to targeted drug delivery (Akhtar et al 2019 ; Holmes et al 2019 ; Kheiriabad et al 2020 ; Badalkhani-Khamseh et al 2017b ). However, PAMAM dendrimers are not biodegradable in vivo, which hinders their translation to clinical trials (Fischer et al 2003 ; Hong et al 2006 ; Winnicka et al 2009 ).…”

Section: Introductionmentioning

confidence: 99%

“…In spite of the medicinal relevance of PAMAM and polyester dendrimers, few studies have been devoted to the atomic-level interactions between these nanostructures and drug molecules. Recently, we have studied the complexation of nicotinic acid (NA) with first-generation PAMAM dendrimers (Badalkhani-Khamseh et al 2017b ) and demonstrated that the stability of PAMAM-NA could be attributed to the partially covalent interactions. In another work, the host–guest interactions between polyester dendrimers and ibuprofen was explored using DFT calculations (Bazyari-Delavar et al 2020 ).…”

Section: Introductionmentioning

confidence: 99%

PAMAM and polyester dendrimers as favipiravir nanocarriers: a comparative study using DFT method

et al. 2021

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The electronic sensitivity and reactivity of polyamidoamine (PAMAM) and polyester dendrimers toward favipiravir (T705) were inspected using density functional theory method. The T705 drug is adsorbed on the surface of PAMAM and polyester dendrimers with the binding energy of -27.26 and -26.80 kcal mol −1 , respectively, in the solvent phase. The energy gap of PAMAM and polyester dendrimers reduced by about 32% and 27%, indicating that the electrical conductance of carriers become 8.16 × 10 23 and 4.41 × 10 22 times higher, upon T705 adsorption. The work function (Φ) value of PAMAM and polyester is changed about 1.53 and 0.71 eV, respectively. Thus, PAMAM dendrimer is about 2.5 times stronger Φ-type sensor than polyester dendrimer. The recovery time for T705 desorption from the PAMAM and polyester surface is predicted to be 9.2 × 10 3 and 4.2 × 10 3 s, respectively, at physiological environment.

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Complexation of nicotinic acid with first generation poly(amidoamine) dendrimers: A microscopic view from density functional theory

Cited by 23 publications

References 43 publications

Comparative Theoretical Study of Quinazolinone Derivatives in Different Solvents and Gas Phase. A Density Functional Theory (DFT) Calculations

Comparative Theoretical Study of Quinazolinone Derivatives in Different Solvents and Gas Phase. A Density Functional Theory (DFT) Calculations

Drug-Loading Capacity of PAMAM Dendrimers Encapsulating Quercetin Molecules: A Molecular Dynamics Study with the 2016H66 Force Field

PAMAM and polyester dendrimers as favipiravir nanocarriers: a comparative study using DFT method

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