Synthesis, Spectroscopic (FT-IR, FT-Raman, NMR & UV-Vis), Reactive (ELF, LOL, Fukui), Drug likeness and Molecular Docking insights on novel 4-[3-(3-methoxy-phenyl)-3-oxo-propenyl]-benzonitrile by Experimental and Computational Methods

Heliyon ◽

10.1016/j.heliyon.2021.e08429 ◽

2021 ◽

pp. e08429

Author(s):

Shivaraj B. Radder ◽

Raveendra Melavanki ◽

Sudhir M. Hiremath ◽

Raviraj. Kusanur ◽

Seema S. Khemalapure ◽

...

Keyword(s):

Molecular Docking ◽

Computational Methods ◽

Ft Ir ◽

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Synthesis, Spectroscopic (FT-IR, FT-Raman, NMR & UV-Vis), Reactive (ELF, LOL, Fukui), Drug likeness and Molecular Docking insights on novel 4-[3-(3-methoxy-phenyl)-3-oxo-propenyl]-benzonitrile by Experimental and Computational Methods

SSRN Electronic Journal ◽

10.2139/ssrn.3931706 ◽

2021 ◽

Author(s):

Shivaraj B. Radder ◽

Raveendra Melavanki ◽

Sudhir M. Hiremath ◽

Raviraj Kusanur ◽

Seema S. Khemalapure ◽

...

Keyword(s):

Molecular Docking ◽

Computational Methods ◽

Ft Ir ◽

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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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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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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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Vibrational Analysis (FT-IR and FT-Raman Spectra) and Molecular Docking Evaluation of MPTB in GABA Receptor

Journal of Cluster Science ◽

10.1007/s10876-019-01562-3 ◽

2019 ◽

Vol 30 (4) ◽

pp. 1025-1035

Author(s):

B. Sathya ◽

M. Prasath ◽

M. Selvapandiyan ◽

K. Prabha

Keyword(s):

Molecular Docking ◽

Raman Spectra ◽

Gaba Receptor ◽

Vibrational Analysis ◽

Ft Ir ◽

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Spectroscopic (FT-IR, FT-Raman, UV, NMR, NBO, NLO) investigation and molecular docking study of (R)-2-Methylamino-1-Phenylethanol (Halostachine)

Journal of Molecular Structure ◽

10.1016/j.molstruc.2016.07.017 ◽

2016 ◽

Vol 1125 ◽

pp. 576-591 ◽

Author(s):

K. Subashini ◽

R. Govindarajan ◽

R. Surendran ◽

K. Mukund ◽

S. Periandy

Keyword(s):

Molecular Docking ◽

Docking Study ◽

Molecular Docking Study ◽

Ft Ir ◽

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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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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 ◽

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 ◽

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FT-IR and FT-Raman spectroscopic signatures, vibrational assignments, NBO, NLO analysis and molecular docking study of 2-{[5-(adamantan-1-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-dimethylethanamine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.12.064 ◽

2015 ◽

Vol 140 ◽

pp. 1-14 ◽

Author(s):

Maha S. Almutairi ◽

Amer M. Alanazi ◽

Ebtehal S. Al-Abdullah ◽

Ali A. El-Emam ◽

Shilendra K. Pathak ◽

...

Keyword(s):

Molecular Docking ◽

Docking Study ◽

Molecular Docking Study ◽

Vibrational Assignments ◽

Raman Spectroscopic ◽

Ft Ir ◽

Spectroscopic Signatures ◽

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