Solvent effects on binding energy, stability order and hydrogen bonding of guanine–cytosine base pair

Yoosefian, Mehdi; Mola, Adeleh

doi:10.1016/j.molliq.2015.06.029

Cited by 39 publications

(16 citation statements)

References 31 publications

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“…The relationship between the binding energy values and solvent dielectric constants. agreement with a recent theoretical investigation [47]. It is due to the fact that, in presence of the solvents the solvation of the complex prevents their effective interactions.…”

Section: Solvent Effects On the Binding Energies Of [Fe(cat)3] 3−supporting

confidence: 92%

The Effects of Oxidation States, Spin States and Solvents on Molecular Structure, Stability and Spectroscopic Properties of Fe-Catechol Complexes: A Theoretical Study

Matin¹,

Islam²,

Bredow³

et al. 2017

ACES

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Section: Solvent Effects On the Binding Energies Of [Fe(cat)3] 3−supporting

confidence: 92%

The Effects of Oxidation States, Spin States and Solvents on Molecular Structure, Stability and Spectroscopic Properties of Fe-Catechol Complexes: A Theoretical Study

Matin¹,

Islam²,

Bredow³

et al. 2017

ACES

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“…The vibrational bands assignments have been made by GaussView molecular visualization program. As can be seen from [32,33].…”

Section: Vibrational Analysismentioning

confidence: 91%

Nanocarrier for levodopa Parkinson therapeutic drug; comprehensive benserazide analysis

Yoosefian

Rahmanifar

Etminan

2018

Artificial Cells, Nanomedicine, and Biotechnology

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Loss of dopamine-secreting neurons in the midbrain causes Parkinson's disease. L-DOPA, the precursor to the neurotransmitters dopamine, crosses vast majority of physiological and biochemical barriers that dopamine cannot. But most levodopa is decarboxylated to dopamine before it reaches the brain. This causes to little therapeutic gain with strong peripheral side effects. Benserazide is an irreversible inhibitor of peripheral aromatic L-amino acid decarboxylase that prevents the breakdown of levodopa in the bloodstream. The challenges are to increase the therapeutic efficiency, the bioavailability and decreasing the unfavourable side effects of Levodopa drug. Biocompatible nano-sized drug carriers could address these challenges at molecular level. Thus calculations of drug loading ability of acid-functionalized CNT for the benserazide as a nanodug carrier complex for L-DOPA were performed. In this regard, evaluation of all adsorption features of the most stable conformer of benserazide molecule onto carboxylated carbon nanotube is critical. To determine the minimum energy conformer of benserazide, the molecular structure and conformational analysis of 512 possible conformers have been subjected to first principle quantum mechanical calculations. Our work established a novel and easy-to-make formulation of benserazide/carboxylated CNT conjugate with extremely high drug loading efficiency of Levodopa for Parkinson disease treatment.

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“…QTAIM analysis were performed to get detailed information about the inter and intramolecular interactions. 29,[39][40][41] The sign of the Laplacian of electron density has been used to distinguish the closed-shell (non-covalent) interactions such as ionic and van der Waals and open shell (covalent) interactions. 42,43 In the case of covalent interactions r(r) is of the order of 0.1 a.u.…”

Section: Quantum Theory Atom In Molecule (Qtaim) Analysismentioning

confidence: 99%

Ultra-low concentration protein detection based on phenylalanine–Pd/SWCNT as a high sensitivity nanoreceptor

et al. 2020

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Solvent effects on binding energy, stability order and hydrogen bonding of guanine–cytosine base pair

Cited by 39 publications

References 31 publications

The Effects of Oxidation States, Spin States and Solvents on Molecular Structure, Stability and Spectroscopic Properties of Fe-Catechol Complexes: A Theoretical Study

The Effects of Oxidation States, Spin States and Solvents on Molecular Structure, Stability and Spectroscopic Properties of Fe-Catechol Complexes: A Theoretical Study

Nanocarrier for levodopa Parkinson therapeutic drug; comprehensive benserazide analysis

Ultra-low concentration protein detection based on phenylalanine–Pd/SWCNT as a high sensitivity nanoreceptor

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