Host–guest complex properties of calix[4]arene derivatives: a DFT study of adsorption and sensing of an anticancer drug, 5-fluorouracil

Yüksel, Numan; Fellah, Mehmet Ferdi

doi:10.1007/s00706-021-02736-4

Cited by 8 publications

(2 citation statements)

References 94 publications

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“…It is well known that the spontaneity of the complex formation is indicated through the negative Gibbs free energy value. 46,47 The higher the negative DG value, the higher will be the formation of the host-guest complexes. On comparing the Gibbs energy of the EP5@cis-DXE and the EP5@trans-DXE complexes, we observe that all the EP5@trans-DXE complexes are more negative than the EP5@cis-DXE complexes.…”

Section: Thermodynamic Analysismentioning

confidence: 99%

Why trans and not cis? – Molecular dynamics and DFT study on selective separation of dihaloethene isomers using perethylated pillar[5]arene

Peters

Ebenezer

et al. 2022

Phys. Chem. Chem. Phys.

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Section: Thermodynamic Analysismentioning

confidence: 99%

Why trans and not cis? – Molecular dynamics and DFT study on selective separation of dihaloethene isomers using perethylated pillar[5]arene

Peters

Ebenezer

et al. 2022

Phys. Chem. Chem. Phys.

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“…Athar et al examined the host–guest relationship of calix[4]arene with lapatinib and nilotinib drugs by the semi-experimental PM3 method, and found that nilotinib (− 217.9 kJ/mol) and lapatinib (− 246.9 kJ/mol) have high binding energies onto calix[4]arene compound [ 28 ]. In a similar study reported previously, the adsorption energy value of 5-fluorouracil (5-FU) onto calix[4]arene was computed to be − 98 kJ/mol by DFT method and it was found that calix[4]arenes have appropriate adsorption properties for 5-FU at room temperature [ 29 ].…”

Section: Introductionmentioning

confidence: 99%

The supramolecularly complexes of calix[4]arene derivatives toward favipiravir antiviral drug (used to treatment of COVID-19): a DFT study on the geometry optimization, electronic structure and infrared spectroscopy of adsorption and sensing

Yüksel

Köse

Fellah

2021

J Incl Phenom Macrocycl Chem

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While the world is in search of a vaccine that can cure COVID-19 disease, favipiravir is the most commonly used antiviral drug in the treatment of patients during the pandemic process. In this study, we investigated the host–guest interaction between the popular supramolecule calix[4]arene derivatives and the favipiravir drug by using the DFT (Density Functional Theory) method. The B3LYP hybrid method and 6-31G (d,p) basis set were utilized to determine the optimized structures of the host and guest molecules and their complexes. The negative adsorption energy (∆E) and adsorption enthalpy (∆H) calculated for the complexes formed between calix[4]arene compounds and favipiravir drug molecule mentioned that adsorption of favipiravir molecule was an exothermic process on calix[4]arene structures. On the other hand, among the calixarene derivatives in the study, Gibbs free energy change (∆G) value for the adsorption was only negative on calix[4]arene4 molecule. The infrared spectroscopy (IR) calculations were performed by examining the C=O, O–H and NH 2 vibrational frequencies to see the adsorption behavior in the favipiravir-calix[4]arene complex. After adsorption of the favipiravir molecule, HOMO–LUMO gap values decreased significantly for the structures and therefore electrical conductivity increased proportionally. In addition, sensor response factors, Fermi energy levels and workfunction changes of calix[4]arene derivatives were calculated and examined. Charge transfer between the four calix[4]arene compounds and the favipiravir molecule has occurred after adsorption. This attributes that calix[4]arene derivatives can be used as a well-suited favipiravir sensor (electronic and workfunction) and adsorbent at room temperature. Based on the calculations made to see the solvent effect on the adsorption of favipiravir it was determined that it did not affect the interaction between the drug molecule and the calix[4]arene compound too much and the adsorption energy turned into a slightly less negative value.

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Computational study of therapeutic potential of phosphorene as a nano-carrier for drug delivery of nebivolol for the prohibition of cardiovascular diseases: a DFT study

et al. 2021

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Host–guest complex properties of calix[4]arene derivatives: a DFT study of adsorption and sensing of an anticancer drug, 5-fluorouracil

Cited by 8 publications

References 94 publications

Why trans and not cis? – Molecular dynamics and DFT study on selective separation of dihaloethene isomers using perethylated pillar[5]arene

Why trans and not cis? – Molecular dynamics and DFT study on selective separation of dihaloethene isomers using perethylated pillar[5]arene

The supramolecularly complexes of calix[4]arene derivatives toward favipiravir antiviral drug (used to treatment of COVID-19): a DFT study on the geometry optimization, electronic structure and infrared spectroscopy of adsorption and sensing

Computational study of therapeutic potential of phosphorene as a nano-carrier for drug delivery of nebivolol for the prohibition of cardiovascular diseases: a DFT study

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