FT-IR, FT-Raman, UV–Visible, NMR, DFT and molecular docking investigation of 1-(phenyl (piperidin-1-yl) methyl) naphthalene-2-ol

Results in Chemistry ◽

10.1016/j.rechem.2021.100096 ◽

2021 ◽

Vol 3 ◽

pp. 100096

Author(s):

P. Rajamani ◽

V. Vijayakumar ◽

N. Sundaraganesan ◽

Mani Jeeva ◽

Maria Susai Boobalan

Keyword(s):

Molecular Docking ◽

Ft Ir ◽

Methyl Naphthalene ◽

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SYNTHESIS, DFT, SPECTROSCOPIC CHARACTERISATION (FT-IR, FT-RAMAN, NMR AND UV-VISIBLE) AND MOLECULAR DOCKING INVESTIGATION OF 3-(4- BROMOPHENYL)-1-(THIOPHEN-2-YL) PROP-2-EN-1 ONE

RASAYAN Journal of Chemistry ◽

10.31788/rjc.2019.1245436 ◽

2019 ◽

Vol 12 (04) ◽

pp. 2149-2165

Author(s):

P. Rajamani ◽

N. Sundaraganesan

Keyword(s):

Molecular Docking ◽

Ft Ir ◽

Spectroscopic Characterisation ◽

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Density functional studies and spectroscopic analysis (FT-IR, FT-Raman, UV–visible, and NMR)with molecular docking approach on an antifibrotic drug Pirfenidone

Journal of Molecular Structure ◽

10.1016/j.molstruc.2019.127394 ◽

2020 ◽

Vol 1203 ◽

pp. 127394 ◽

Author(s):

P. Manjusha ◽

Johanan Christian prasana ◽

S. Muthu ◽

BR. Raajaraman

Keyword(s):

Molecular Docking ◽

Density Functional ◽

Spectroscopic Analysis ◽

Functional Studies ◽

Docking Approach ◽

Ft Ir ◽

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Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV–Visible), NLO, NBO, HOMO-LUMO, Fukui function and molecular docking study of (E)-1-(5-bromo-2-hydroxybenzylidene)semicarbazide

Journal of Molecular Structure ◽

10.1016/j.molstruc.2017.03.117 ◽

2017 ◽

Vol 1141 ◽

pp. 284-298 ◽

Author(s):

M. Raja ◽

R. Raj Muhamed ◽

S. Muthu ◽

M. Suresh

Keyword(s):

Molecular Docking ◽

Docking Study ◽

Fukui Function ◽

Molecular Docking Study ◽

Ft Ir ◽

Homo Lumo ◽

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Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV–Visible), Fukui function, antimicrobial and molecular docking study of (E)-1-(3-bromobenzylidene)semicarbazide by DFT method

Journal of Molecular Structure ◽

10.1016/j.molstruc.2016.10.045 ◽

2017 ◽

Vol 1130 ◽

pp. 374-384 ◽

Author(s):

M. Raja ◽

R. Raj Muhamed ◽

S. Muthu ◽

M. Suresh ◽

K. Muthu

Keyword(s):

Molecular Docking ◽

Docking Study ◽

Fukui Function ◽

Molecular Docking Study ◽

Ft Ir ◽

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Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV–Visible), first order hyperpolarizability, NBO and molecular docking study of (E)-1-(4-bromobenzylidene)semicarbazide

Journal of Molecular Structure ◽

10.1016/j.molstruc.2016.09.017 ◽

2017 ◽

Vol 1128 ◽

pp. 481-492 ◽

Author(s):

M. Raja ◽

R. Raj Muhamed ◽

S. Muthu ◽

M. Suresh

Keyword(s):

Molecular Docking ◽

Docking Study ◽

Molecular Docking Study ◽

First Order ◽

Ft Ir ◽

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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 ◽

Molecular Docking Analysis ◽

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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 ◽

Molecular Docking Analysis ◽

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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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Conformational analysis, X-ray crystallographic, FT-IR, FT-Raman, DFT, MEP and molecular docking studies on 1-(1-(3-methoxyphenyl) ethylidene) thiosemicarbazide

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.12.026 ◽

2015 ◽

Vol 139 ◽

pp. 321-328 ◽

Author(s):

R.R. Saravanan ◽

S. Seshadri ◽

S. Gunasekaran ◽

R. Mendoza-Meroño ◽

S. Garcia-Granda

Keyword(s):

Molecular Docking ◽

Conformational Analysis ◽

Docking Studies ◽

X Ray ◽

Molecular Docking Studies ◽

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 ◽

Author(s):

S. Murugavel ◽

S. Sundramoorthy ◽

D. Lakshmanan ◽

R. Subashini ◽

P. Pavan Kumar

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

Antimicrobial Agent ◽

Quantum Chemical ◽

Docking Studies ◽

Crystal Structure Analysis ◽

Antimicrobial Studies ◽

Ft Ir ◽

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