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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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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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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Spectroscopic investigation (FT-IR, FT-Raman), HOMO-LUMO, NBO, and molecular docking analysis of N -ethyl- N -nitrosourea, a potential anticancer agent

Journal of Molecular Structure ◽

10.1016/j.molstruc.2017.10.012 ◽

2018 ◽

Vol 1154 ◽

pp. 39-50 ◽

Cited By ~ 2

Author(s):

Priyanka Singh ◽

S.S. Islam ◽

Hilal Ahmad ◽

A. Prabaharan

Keyword(s):

Molecular Docking ◽

Spectroscopic Investigation ◽

Anticancer Agent ◽

Docking Analysis ◽

Ft Ir ◽

Homo Lumo ◽

Molecular Docking Analysis ◽

Ft Raman

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FT-IR and FT-Raman investigation, quantum chemical studies, molecular docking study and antimicrobial activity studies on novel bioactive drug of 1-(2,4-Dichlorobenzyl)-3-[2-(3-(4-chlorophenyl)-5-(4-(propan-2-yl)phenyl-4,5-dihydro-1H-pyrazol-1-yl]-4-oxo-4,5-dihydro-1,3-thiazol-5(4H)-ylidence]-2,3-dihydro-1H-indol-2-one

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.128244 ◽

2020 ◽

Vol 1215 ◽

pp. 128244 ◽

Cited By ~ 2

Author(s):

A. Viji ◽

V. Balachandran ◽

S. Babiyana ◽

B. Narayana ◽

Vinutha V. Salian

Keyword(s):

Antimicrobial Activity ◽

Molecular Docking ◽

Quantum Chemical ◽

Docking Study ◽

Molecular Docking Study ◽

Chemical Studies ◽

Quantum Chemical Studies ◽

Ft Ir ◽

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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Quantum computational studies, spectroscopic (FT-IR, FT-Raman and UV–Vis) profiling, natural hybrid orbital and molecular docking analysis on 2,4 Dibromoaniline

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.02.022 ◽

2018 ◽

Vol 1160 ◽

pp. 393-405 ◽

Cited By ~ 40

Author(s):

Christina Susan Abraham ◽

Johanan Christian Prasana ◽

S. Muthu ◽

Fathima Rizwana B ◽

M. Raja

Keyword(s):

Molecular Docking ◽

Computational Studies ◽

Natural Hybrid ◽

Docking Analysis ◽

Hybrid Orbital ◽

Ft Ir ◽

Natural Hybrid Orbital ◽

Molecular Docking Analysis ◽

Ft Raman

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Spectroscopic (FT-IR, FT-Raman, UV-Visible), Quantum Mechanical Based Computational Studies and Molecular Docking Analysis of 2-Amino-3,5-dichloropyridine

Analytical Chemistry Letters ◽

10.1080/22297928.2021.1981440 ◽

2021 ◽

Vol 11 (6) ◽

pp. 848-861

Author(s):

S. Selvakumari ◽

C. Venkataraju ◽

S. Muthu ◽

Ahmad Irfan ◽

S. Sevvanthi ◽

...

Keyword(s):

Molecular Docking ◽

Quantum Mechanical ◽

Computational Studies ◽

Docking Analysis ◽

Ft Ir ◽

Uv Visible ◽

Molecular Docking Analysis ◽

Ft Raman

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Spectroscopic investigations (FT-IR & FT-Raman) and molecular docking analysis of 6-[1-methyl-4-nitro-1H-imidazol-5-yl) sulfonyl]-7H-purine

Journal of Molecular Structure ◽

10.1016/j.molstruc.2017.05.136 ◽

2017 ◽

Vol 1146 ◽

pp. 292-300 ◽

Cited By ~ 2

Author(s):

M. Prasath ◽

M. Govindammal ◽

B. Sathya

Keyword(s):

Molecular Docking ◽

Docking Analysis ◽

Spectroscopic Investigations ◽

Ft Ir ◽

Molecular Docking Analysis ◽

Ft Raman

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Spectroscopic elucidation (FT-IR, FT-Raman and UV-visible) with NBO, NLO, ELF, LOL, drug likeness and molecular docking analysis on 1-(2-ethylsulfonylethyl)-2-methyl-5-nitro-imidazole: An antiprotozoal agent

Computational Biology and Chemistry ◽

10.1016/j.compbiolchem.2020.107330 ◽

2020 ◽

Vol 88 ◽

pp. 107330

Author(s):

P. Manjusha ◽

Johanan Christian Prasana ◽

S. Muthu ◽

B. Fathima Rizwana

Keyword(s):

Molecular Docking ◽

Docking Analysis ◽

Ft Ir ◽

Uv Visible ◽

Molecular Docking Analysis ◽

Ft Raman

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Synthesis, Spectra (FT-IR, NMR) investigations, DFT study, in silico ADMET and Molecular docking analysis of 2-amino-4-(4-aminophenyl)thiophene-3-carbonitrile as a potential anti-tubercular agent.

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.130880 ◽

2021 ◽

pp. 130880

Author(s):

Queen S. Obu ◽

Hitler Louis ◽

Joseph O. Odey ◽

Ishegbe Joyce Eko ◽

Shuaibu Abdullahi ◽

...

Keyword(s):

Molecular Docking ◽

In Silico ◽

Dft Study ◽

Docking Analysis ◽

In Silico Admet ◽

Ft Ir ◽

Molecular Docking Analysis

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