Investigation of host-guest interactions between polyester dendrimers and ibuprofen using density functional theory (DFT)

Bazyari-Delavar, Sekineh; Badalkhani-Khamseh, Farideh; Ebrahim‐Habibi, Azadeh; Hadipour, Nasser L.

doi:10.1016/j.comptc.2020.112983

Cited by 25 publications

(2 citation statements)

References 50 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

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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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“…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 ). However, a comparative quantum mechanical investigation on the mechanism of interaction between PAMAM and polyester dendrimers with a drug molecule is still lacking.…”

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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Theoretical evaluation of Al-doped biphenylene nanosheet sensing properties toward gamma-butyrolactone

2022

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Investigation of host-guest interactions between polyester dendrimers and ibuprofen using density functional theory (DFT)

Cited by 25 publications

References 50 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

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

Theoretical evaluation of Al-doped biphenylene nanosheet sensing properties toward gamma-butyrolactone

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