Quantum chemical insight into molecular structure, spectroscopic (FT‒IR, FT‒Raman, UV-vis, NMR), and molecular docking of 3,5-di-tert-butyl-2-hydroxybenzaldehyde

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

Download Full-text

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

Download Full-text

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

Download Full-text

Molecular structure analysis and spectroscopic characterization of carbimazole with experimental (FT-IR, FT-Raman and UV–Vis) techniques and quantum chemical calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2013.07.055 ◽

2013 ◽

Vol 1052 ◽

pp. 38-49 ◽

Cited By ~ 2

Author(s):

T. Gnanasambandan ◽

S. Gunasekaran ◽

S. Seshadri

Keyword(s):

Molecular Structure ◽

Quantum Chemical Calculations ◽

Structure Analysis ◽

Quantum Chemical ◽

Spectroscopic Characterization ◽

Ft Ir ◽

Molecular Structure Analysis ◽

Ft Raman

Download Full-text

Molecular structure, spectral (FT-IR, FT-Raman, Uv-Vis, and fluorescent) properties and quantum chemical analyses of azomethine derivative of 4-aminoantipyrine

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.129512 ◽

2021 ◽

Vol 1227 ◽

pp. 129512

Author(s):

Mohammad Sayed Alam ◽

Dong-Ung Lee

Keyword(s):

Molecular Structure ◽

Quantum Chemical ◽

Chemical Analyses ◽

Fluorescent Properties ◽

Azomethine Derivative ◽

Ft Ir ◽

Ft Raman

Download Full-text

Molecular structure analysis and spectroscopic characterization of 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.01.048 ◽

2013 ◽

Vol 106 ◽

pp. 310-320 ◽

Cited By ~ 10

Author(s):

E. Isac Paulraj ◽

S. Muthu

Keyword(s):

Molecular Structure ◽

Quantum Chemical Calculations ◽

Structure Analysis ◽

Quantum Chemical ◽

Spectroscopic Characterization ◽

Ft Ir ◽

Molecular Structure Analysis ◽

Ft Raman

Download Full-text

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

Download Full-text

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

Download Full-text

FT-Raman, FT-IR, UV spectroscopic, NBO and DFT quantum chemical study on the molecular structure, vibrational and electronic transitions of clopidogrel hydrogen sulfate form 1: A comparison to form 2

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.11.093 ◽

2013 ◽

Vol 104 ◽

pp. 409-418 ◽

Cited By ~ 5

Author(s):

Anubha Srivastava ◽

Rashmi Mishra ◽

Poonam Tandon ◽

A.K. Bansal

Keyword(s):

Molecular Structure ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

Chemical Study ◽

Electronic Transitions ◽

Hydrogen Sulfate ◽

Ft Ir ◽

Clopidogrel Hydrogen Sulfate ◽

Ft Raman

Download Full-text

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

Download Full-text