DFT and experimental (FT-IR and FT-Raman) investigation of vibrational spectroscopy and molecular docking studies of 2-(4-oxo-3-phenethyl-3,4-dihydroquinazolin-2-ylthio)-N-(3,4,5-trimethoxyphenyl) acetamide

Ft Ir ◽

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 ◽

Cited By ~ 8

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 ◽

Ft Ir ◽

Spectroscopic (FT-IR, FT Raman and UV-Vis), Quantum Computational and Molecular Docking studies on Propylthiouracil

Analytical Chemistry Letters ◽

10.1080/22297928.2021.1968315 ◽

2021 ◽

Vol 11 (6) ◽

pp. 771-791

Author(s):

A. Anuradha ◽

Rinnu Sara Saji ◽

Johanan Christian Prasana ◽

S. Muthu ◽

Fathima Rizwana B

Keyword(s):

Molecular Docking ◽

Docking Studies ◽

Ft Ir ◽

Quantum Mechanical Study, Spectroscopic (FT-IR, FT-Raman and UV-Vis) Study, NBO, NLO Analysis and Molecular Docking Studies of 2-Ethoxy-4-(Pyridine-2yliminomethyl)-Phenol

Polycyclic Aromatic Compounds ◽

10.1080/10406638.2021.1896561 ◽

2021 ◽

pp. 1-24

Author(s):

Towseef Ahmad Hajam ◽

H. Saleem ◽

M. Syed Ali Padhusha ◽

K. K. Mohammed Ameen

Keyword(s):

Molecular Docking ◽

Docking Studies ◽

Quantum Mechanical ◽

Mechanical Study ◽

Quantum Mechanical Study ◽

Ft Ir ◽

Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies

Heliyon ◽

10.1016/j.heliyon.2020.e04976 ◽

2020 ◽

Vol 6 (9) ◽

pp. e04976 ◽

Cited By ~ 1

Author(s):

M. Habib Rahuman ◽

S. Muthu ◽

B.R. Raajaraman ◽

M. Raja ◽

H. Umamahesvari

Keyword(s):

Acetic Acid ◽

Molecular Docking ◽

Docking Studies ◽

Fukui Function ◽

Vis Spectroscopy ◽

Ft Ir ◽

Homo Lumo ◽

Conformational, spectroscopic (FT-IR, FT-Raman, and UV-Vis), and molecular docking studies of N-(2-hydroxyethyl) succinimide

Journal of Molecular Structure ◽

10.1016/j.molstruc.2019.06.019 ◽

2019 ◽

Vol 1195 ◽

pp. 451-461 ◽

Cited By ~ 2

Author(s):

A. Eşme ◽

S.G. Sagdinc

Keyword(s):

Molecular Docking ◽

Docking Studies ◽

Ft Ir ◽

Spectroscopic (FT-IR and FT-Raman), quantum computational (DFT) and molecular docking studies on 2(E)-(4-N,N-dimethylaminobenzylidene)-5-methylcyclohexanone

Materials Today Proceedings ◽

10.1016/j.matpr.2020.08.221 ◽

2020 ◽

Author(s):

J. Christina Jebapriya ◽

Johanan Christian Prasana ◽

S. Muthu ◽

B. Fathima Rizwana

Keyword(s):

Molecular Docking ◽

Docking Studies ◽

Ft Ir ◽

Experimental and theoretical spectroscopic (FT-IR, FT-Raman, UV-VIS) analysis, natural bonding orbitals and molecular docking studies on 2-bromo-6-methoxynaphthalene: A potential anti-cancer drug

Heliyon ◽

10.1016/j.heliyon.2021.e07213 ◽

2021 ◽

Vol 7 (6) ◽

pp. e07213

Author(s):

Rinnu Sara Saji ◽

Johanan Christian Prasana ◽

S. Muthu ◽

Jacob George

Keyword(s):

Molecular Docking ◽

Docking Studies ◽

Cancer Drug ◽

Anti Cancer ◽

Ft Ir ◽

Spectroscopic (FT-IR, FT-Raman) investigations, quantum chemical calculations, ADMET and molecular docking studies of phloretin with B-RAF inhibitor

Chemical Papers ◽

10.1007/s11696-021-01576-0 ◽

2021 ◽

Author(s):

M. Govindammal ◽

M. Prasath ◽

M. Selvapandiyan

Keyword(s):

Molecular Docking ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Docking Studies ◽

Ft Ir ◽

A computational and spectroscopic interpretation (FT-IR, FT-Raman, UV–vis and NMR) with molecular docking studies on 3-carboxy-2-hydroxy-N, N, N-trimethyl-1-propanaminium hydroxide: A pharmaceutical drug

Chemical Data Collections ◽

10.1016/j.cdc.2019.100191 ◽

2019 ◽

Vol 20 ◽

pp. 100191 ◽

Cited By ~ 3

Author(s):

P. Manjusha ◽

Johanan Christian Prasana ◽

S. Muthu ◽

B. Fathima Rizwana

Keyword(s):

Molecular Docking ◽

Docking Studies ◽

Pharmaceutical Drug ◽

Ft Ir ◽

Evaluation of electronic properties in different solvents, spectroscopic exposition (FT-IR, FT-Raman), and molecular docking studies of 5-Chloro-2-hydroxypyridine - insulysin inhibitor

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.117304 ◽

2021 ◽

Vol 341 ◽

pp. 117304

Author(s):

S. Selvakumari ◽

C. Venkataraju ◽

S. Muthu ◽

Ahmad Irfan ◽

A. Saral

Keyword(s):

Molecular Docking ◽

Electronic Properties ◽

Docking Studies ◽

Ft Ir ◽