Spectroscopic (FT-IR, FT-Raman, UV–Vis), quantum chemical calculation and molecular docking evaluation of liquiritigenin: an influenza A (H1N1) neuraminidase inhibitor

B. Sathya; M. Prasath

doi:10.1007/s11164-018-03727-7

Spectroscopic (FT-IR, FT-Raman, UV–Vis), quantum chemical calculation and molecular docking evaluation of liquiritigenin: an influenza A (H1N1) neuraminidase inhibitor

Research on Chemical Intermediates ◽

10.1007/s11164-018-03727-7 ◽

2019 ◽

Vol 45 (4) ◽

pp. 2135-2166 ◽

Cited By ~ 5

Author(s):

B. Sathya ◽

M. Prasath

Keyword(s):

Molecular Docking ◽

Quantum Chemical Calculation ◽

Quantum Chemical ◽

Influenza A ◽

Neuraminidase Inhibitor ◽

Chemical Calculation ◽

Influenza A H1n1 ◽

Ft Ir ◽

Ft Raman

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Quantum chemical calculation, performance of selective antimicrobial activity using molecular docking analysis, RDG and experimental (FT-IR, FT-Raman) investigation of 4-[{2-[3-(4-chlorophenyl)-5-(4-propan-2-yl) phenyl)-4, 5-dihydro- 1H- pyrazol-1-yl]-4-oxo-1, 3- thiazol-5(4H)-ylidene} methyl] benzonitrile

Heliyon ◽

10.1016/j.heliyon.2021.e07634 ◽

2021 ◽

pp. e07634

Author(s):

N. Shanmugapriya ◽

V. Balachandran ◽

B. Revathi ◽

B. Narayana ◽

Vinutha V. Salian ◽

...

Keyword(s):

Antimicrobial Activity ◽

Molecular Docking ◽

Quantum Chemical Calculation ◽

Quantum Chemical ◽

Chemical Calculation ◽

Docking Analysis ◽

Ft Ir ◽

Selective Antimicrobial Activity ◽

Molecular Docking Analysis ◽

Ft Raman

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Quantum chemical calculation (electronic and topologic) and experimental (FT-IR, FT-Raman and UV) analysis of isonicotinic acid N-oxide

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.12.084 ◽

2015 ◽

Vol 140 ◽

pp. 85-95 ◽

Cited By ~ 8

Author(s):

Caglar Karaca ◽

Ahmet Atac ◽

Mehmet Karabacak

Keyword(s):

Quantum Chemical Calculation ◽

Quantum Chemical ◽

Isonicotinic Acid ◽

Chemical Calculation ◽

Ft Ir ◽

Ft Raman

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Molecular structure, NBO analysis of the hydrogen-bonded interactions, Spectroscopic (FT–IR, FT–Raman), drug likeness and molecular docking of the novel anti COVID-2 molecule (2E)-N-methyl-2-[(4-oxo-4H-chromen-3-yl)methylidene]-hydrazinecarbothioamide (Dimer) - Quantum chemical approach

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2020.119388 ◽

2020 ◽

pp. 119388

Author(s):

S.J. Jenepha Mary ◽

Sayantan Pradhan ◽

C. James

Keyword(s):

Molecular Structure ◽

Molecular Docking ◽

Quantum Chemical ◽

Nbo Analysis ◽

The Novel ◽

Chemical Approach ◽

Ft Ir ◽

Quantum Chemical Approach ◽

Ft Raman ◽

Hydrogen Bonded

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Exploring the molecular structure, vibrational spectroscopic, quantum chemical calculation and molecular docking studies of curcumin: A potential PI3K/AKT uptake inhibitor

Heliyon ◽

10.1016/j.heliyon.2021.e06646 ◽

2021 ◽

Vol 7 (4) ◽

pp. e06646

Author(s):

M. Govindammal ◽

M. Prasath ◽

S. Kamaraj ◽

S. Muthu ◽

M. Selvapandiyan

Keyword(s):

Molecular Structure ◽

Molecular Docking ◽

Quantum Chemical Calculation ◽

Quantum Chemical ◽

Docking Studies ◽

Chemical Calculation ◽

Uptake Inhibitor ◽

Molecular Docking Studies

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Spectroscopic (FT-IR, Raman, 13C and 1H NMR) investigation, molecular orbital calculation and thermal properties of novel piperidine derivative compound by quantum chemical calculation

Materials Today Proceedings ◽

10.1016/j.matpr.2019.02.079 ◽

2019 ◽

Vol 8 ◽

pp. 47-56 ◽

Cited By ~ 1

Author(s):

Nilavanathi Arasu ◽

P. Samuel Asirvatham ◽

M. Krishna Priya ◽

B.K. Revathi

Keyword(s):

Thermal Properties ◽

Molecular Orbital ◽

1H Nmr ◽

Quantum Chemical Calculation ◽

Quantum Chemical ◽

Molecular Orbital Calculation ◽

Chemical Calculation ◽

Piperidine Derivative ◽

Ft Ir

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Synthesis, crystal structure analysis, spectral (NMR, FT-IR, FT-Raman and UV–Vis) investigations, molecular docking studies, antimicrobial studies and quantum chemical calculations of a novel 4-chloro-8-methoxyquinoline-2(1H)-one: An effective antimicrobial agent and an inhibition of DNA gyrase and lanosterol-14α-demethylase enzymes

Journal of Molecular Structure ◽

10.1016/j.molstruc.2016.11.035 ◽

2017 ◽

Vol 1131 ◽

pp. 51-72 ◽

Cited By ~ 10

Author(s):

S. Murugavel ◽

S. Sundramoorthy ◽

D. Lakshmanan ◽

R. Subashini ◽

P. Pavan Kumar

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

Antimicrobial Agent ◽

Quantum Chemical ◽

Dna Gyrase ◽

Docking Studies ◽

Crystal Structure Analysis ◽

Antimicrobial Studies ◽

Ft Ir ◽

Ft Raman

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Investigations of structural, spectral and electronic properties of enrofloxacin and boron complexes via quantum chemical calculation and molecular docking

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2019.05.007 ◽

2019 ◽

Vol 220 ◽

pp. 117102 ◽

Cited By ~ 16

Author(s):

Koray Sayin ◽

Ayhan Üngördü

Keyword(s):

Molecular Docking ◽

Electronic Properties ◽

Quantum Chemical Calculation ◽

Quantum Chemical ◽

Chemical Calculation ◽

Boron Complexes

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Quantum chemical insight into molecular structure, NBO analysis of the hydrogen-bonded interactions, spectroscopic (FT–IR, FT–Raman), drug likeness and molecular docking of the novel anti COVID-19 molecule 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide - dimer

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2020.118825 ◽

2021 ◽

Vol 244 ◽

pp. 118825

Author(s):

S.J. Jenepha Mary ◽

Mohd Usman Mohd Siddique ◽

Sayantan Pradhan ◽

Venkatesan Jayaprakash ◽

C. James

Keyword(s):

Molecular Structure ◽

Molecular Docking ◽

Quantum Chemical ◽

Nbo Analysis ◽

The Novel ◽

Ft Ir ◽

Insight Into ◽

Ft Raman ◽

Hydrogen Bonded

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FT-IR, micro-Raman and UV–vis spectroscopic and quantum chemical calculation studies on the 6-chloro-4-hydroxy-3-phenyl pyridazine compound

Journal of Molecular Structure ◽

10.1016/j.molstruc.2017.03.088 ◽

2017 ◽

Vol 1141 ◽

pp. 44-52 ◽

Cited By ~ 3

Author(s):

Ebru Karakaş Sarıkaya ◽

Semiha Bahçeli ◽

Döndü Varkal ◽

Ömer Dereli

Keyword(s):

Quantum Chemical Calculation ◽

Quantum Chemical ◽

Chemical Calculation ◽

Ft Ir

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Vibrational Spectroscopic Studies (FT-IR, FT-Raman, UV) and Molecular Docking Analysis of Ebilfumin Drugs with Quantum Chemical Calculations

International Journal of Advanced Science and Engineering ◽

10.29294/ijase.5.1.2018.800-817 ◽

2018 ◽

Vol 5 (1) ◽

pp. 800

Author(s):

R. Solaichamy ◽

J. Karpagam ◽

K. Govindarasu

Keyword(s):

Molecular Docking ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Spectroscopic Studies ◽

Docking Analysis ◽

Ft Ir ◽

Molecular Docking Analysis ◽

Ft Raman

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