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Antiviral potential of natural compounds against influenza virus hemagglutinin

Computational biology and chemistry, 2017-12, Vol.71, p.207-218

2017

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The inhibitory performance of flavonoid cyanidin-3-sambubiocide against H274Y mutation in H1N1 influenza virus

Journal of biomolecular structure & dynamics, 2018-12, Vol.36 (16), p.4255-4269

2018

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Mechanism and Kinetics of the Atmospheric Oxidative Degradation of Dimethylphenol Isomers Initiated by OH Radical

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-06, Vol.117 (22), p.4611-4626

2013

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Studies on the σ-hole bonds (halogen, chalcogen, pnicogen and carbon bonds) based on the orientation of crystal structure

Molecular physics, 2016-12, Vol.114 (24), p.3629-3642

2016

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Structural investigation on the electrostatic loop of native and mutated SOD1 and their interaction with therapeutic compounds

RSC advances, 2015-01, Vol.5 (44), p.34630-34644

2015

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Effect of structural fluctuations on charge carrier mobility in thiophene, thiazole and thiazolothiazole based oligomers

Physical chemistry chemical physics : PCCP, 2013-11, Vol.15 (41), p.17947-17961

2013

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A theoretical study on the reaction mechanism and kinetics of allyl alcohol (CH2 = CHCH2OH) with ozone (O3) in the atmosphere

Molecular physics, 2017-04, Vol.115 (7), p.895-911

2017

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Do resonance-assisted intramolecular halogen bonds exist without a charge transfer and a σ-hole?

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (41), p.27496-27508

2015

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Optical Absorption and Emission Properties of Fluoranthene, Benzo[k]fluoranthene, and Their Derivatives. A DFT Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-12, Vol.115 (51), p.14647-14656

2011

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Oxidation and Nitration of Tyrosine by Ozone and Nitrogen Dioxide: Reaction Mechanisms and Biological and Atmospheric Implications

The journal of physical chemistry. B, 2014-04, Vol.118 (13), p.3479-3490

2014

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An overview about the impact of hinge region towards the anticancer binding affinity of the Ck2 ligands: a quantum chemical analysis

Journal of biomolecular structure & dynamics, 2019-10, Vol.37 (15), p.3859-3876

2019

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Role of 6-Mercaptopurine in the potential therapeutic targets DNA base pairs and G-quadruplex DNA: insights from quantum chemical and molecular dynamics simulations

Journal of biomolecular structure & dynamics, 2018-05, Vol.36 (6), p.1369-1401

2018

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Halogen bonds in crystal TTF derivatives: an ab initio quantum mechanical study

Physical chemistry chemical physics : PCCP, 2014-01, Vol.16 (5), p.238-247

2014

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Mechanism and kinetics of the atmospheric degradation of 2-formylcinnamaldehyde with O3 and hydroxyl OH radicals - a theoretical study

Molecular physics, 2016-10, Vol.114 (20), p.3055-3075

2016

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Insights into structural and inhibitory mechanisms of low pH-induced conformational change of influenza HA2 protein: a computational approach

Journal of molecular modeling, 2019-04, Vol.25 (4), p.99-14, Article 99

2019

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Interaction between dimer interface residues of native and mutated SOD1 protein: a theoretical study

Journal of biological inorganic chemistry, 2015-04, Vol.20 (3), p.509-522

2015

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Computational studies of pandemic 1918 and 2009 H1N1 hemagglutinins bound to avian and human receptor analogs

Journal of biomolecular structure & dynamics, 2016-01, Vol.34 (2), p.272-289

2016

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Structural and Spectral Properties of 4-Bromo-1-naphthyl Chalcones: A Quantum Chemical Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-06, Vol.115 (24), p.6594-6602

2011

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On the nature of non-covalent interactions in isomers of 2,5-dichloro-1,4-benzoquinone dimers - ground- and excited-state properties

Physical chemistry chemical physics : PCCP, 2014-10, Vol.16 (37), p.19928-19940

2014

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A pseudo trinuclear nickel–sodium complex containing tris(8‐methyl‐2‐oxo‐quinolidineamino ethylamine): Synthesis, spectral characterization, X‐ray crystallography and in vitro biological evaluations

Applied organometallic chemistry, 2020-05, Vol.34 (5), p.n/a

2020

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Does the occurrence of resonance (by the delocalization of radical/cationic/anionic charges) induce the existence of intramolecular halogen–halogen contacts?

RSC advances, 2016-01, Vol.6 (71), p.66870-66878

2016

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A theoretical perspective of the nature of hydrogen-bond types - the atoms in molecules approach

Molecular physics, 2014-06, Vol.112 (12), p.1609-1623

2014

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Structure and NLO properties of halogen (F, Cl) substituted formic acid dimers

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2014-11, Vol.132, p.821-832

2014

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How do halogen bonds (S–O⋯I, N–O⋯I and C–O⋯I) and halogen–halogen contacts (C–I⋯I–C, C–F⋯F–C) subsist in crystal structures? A quantum chemical insight

Journal of molecular modeling, 2017, Vol.23 (1), p.16-22, Article 16

2017

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Study of mutation and misfolding of Cu-Zn SOD1 protein

Journal of biomolecular structure & dynamics, 2015-01, Vol.33 (1), p.167-183

2015

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Antiviral potential of natural compounds against influenza virus hemagglutinin

The inhibitory performance of flavonoid cyanidin-3-sambubiocide against H274Y mutation in H1N1 influenza virus

Mechanism and Kinetics of the Atmospheric Oxidative Degradation of Dimethylphenol Isomers Initiated by OH Radical

Studies on the σ-hole bonds (halogen, chalcogen, pnicogen and carbon bonds) based on the orientation of crystal structure

Structural investigation on the electrostatic loop of native and mutated SOD1 and their interaction with therapeutic compounds

Effect of structural fluctuations on charge carrier mobility in thiophene, thiazole and thiazolothiazole based oligomers

A theoretical study on the reaction mechanism and kinetics of allyl alcohol (CH2 = CHCH2OH) with ozone (O3) in the atmosphere

Do resonance-assisted intramolecular halogen bonds exist without a charge transfer and a σ-hole?

Optical Absorption and Emission Properties of Fluoranthene, Benzo[k]fluoranthene, and Their Derivatives. A DFT Study

Oxidation and Nitration of Tyrosine by Ozone and Nitrogen Dioxide: Reaction Mechanisms and Biological and Atmospheric Implications

An overview about the impact of hinge region towards the anticancer binding affinity of the Ck2 ligands: a quantum chemical analysis

Role of 6-Mercaptopurine in the potential therapeutic targets DNA base pairs and G-quadruplex DNA: insights from quantum chemical and molecular dynamics simulations

Halogen bonds in crystal TTF derivatives: an ab initio quantum mechanical study

Mechanism and kinetics of the atmospheric degradation of 2-formylcinnamaldehyde with O3 and hydroxyl OH radicals - a theoretical study

Insights into structural and inhibitory mechanisms of low pH-induced conformational change of influenza HA2 protein: a computational approach

Interaction between dimer interface residues of native and mutated SOD1 protein: a theoretical study

Computational studies of pandemic 1918 and 2009 H1N1 hemagglutinins bound to avian and human receptor analogs

Structural and Spectral Properties of 4-Bromo-1-naphthyl Chalcones: A Quantum Chemical Study

On the nature of non-covalent interactions in isomers of 2,5-dichloro-1,4-benzoquinone dimers - ground- and excited-state properties

A pseudo trinuclear nickel–sodium complex containing tris(8‐methyl‐2‐oxo‐quinolidineamino ethylamine): Synthesis, spectral characterization, X‐ray crystallography and in vitro biological evaluations

Does the occurrence of resonance (by the delocalization of radical/cationic/anionic charges) induce the existence of intramolecular halogen–halogen contacts?

A theoretical perspective of the nature of hydrogen-bond types - the atoms in molecules approach

Structure and NLO properties of halogen (F, Cl) substituted formic acid dimers

How do halogen bonds (S–O⋯I, N–O⋯I and C–O⋯I) and halogen–halogen contacts (C–I⋯I–C, C–F⋯F–C) subsist in crystal structures? A quantum chemical insight

Study of mutation and misfolding of Cu-Zn SOD1 protein

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