Spectroscopic investigation (FT-IR, FT-Raman), HOMO–LUMO, NBO analysis and molecular docking study of 2-[(4-chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-[3-trifluoromethyl)-anilino]pyrimidine-5-carbonitrile, a potential chemotherapeutic agent

Chemotherapeutic Agent ◽

Docking Study ◽

Nbo Analysis ◽

Molecular Docking Study ◽

Ft Ir ◽

Homo Lumo ◽

Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO–LUMO, NBO, MEP analysis and molecular docking study of 2-[(4-chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-(phenylsulfanyl)-pyrimidine-5-carbonitrile, a potential chemotherapeutic agent

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.12.043 ◽

2015 ◽

Vol 139 ◽

pp. 413-424 ◽

Cited By ~ 8

Author(s):

Nourah Z. Alzoman ◽

Y. Sheena Mary ◽

C. Yohannan Panicker ◽

Ibrahim A. Al-Swaidan ◽

Ali A. El-Emam ◽

...

Keyword(s):

Molecular Docking ◽

Chemotherapeutic Agent ◽

Docking Study ◽

Molecular Docking Study ◽

Vibrational Assignments ◽

Ft Ir ◽

Homo Lumo ◽

Spectroscopic investigation (FT-IR, FT-Raman), HOMO–LUMO, NBO analysis and molecular docking study of 4-chlorophenyl quinoline-2-carboxylate

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.01.089 ◽

2015 ◽

Vol 145 ◽

pp. 260-269 ◽

Cited By ~ 11

Author(s):

E. Fazal ◽

C. Yohannan Panicker ◽

Hema Tresa Varghese ◽

S. Nagarajan ◽

B.S. Sudha ◽

...

Keyword(s):

Molecular Docking ◽

Docking Study ◽

Nbo Analysis ◽

Molecular Docking Study ◽

Ft Ir ◽

Homo Lumo ◽

Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO–LUMO analysis and molecular docking study of 1-hydroxy-4,5,8-tris(4-methoxyphenyl) anthraquinone

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2015.07.024 ◽

2015 ◽

Vol 87 ◽

pp. 110-121 ◽

Cited By ~ 9

Author(s):

R. Renjith ◽

Y. Sheena Mary ◽

Hema Tresa Varghese ◽

C. Yohannan Panicker ◽

Thies Thiemann ◽

...

Keyword(s):

Molecular Docking ◽

Docking Study ◽

Molecular Docking Study ◽

Vibrational Assignments ◽

Ft Ir ◽

Homo Lumo ◽

Spectroscopic investigation (FT-IR, FT-Raman and SERS), vibrational assignments, HOMO–LUMO analysis and molecular docking study of Opipramol

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.08.106 ◽

2015 ◽

Vol 137 ◽

pp. 547-559 ◽

Cited By ~ 9

Author(s):

Y. Sheena Mary ◽

C. Yohannan Panicker ◽

C.N. Kavitha ◽

H.S. Yathirajan ◽

M.S. Siddegowda ◽

...

Keyword(s):

Molecular Docking ◽

Docking Study ◽

Molecular Docking Study ◽

Vibrational Assignments ◽

Ft Ir ◽

Homo Lumo ◽

Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO–LUMO, NBO, MEP analysis and molecular docking study of 2-(4-hydroxyphenyl)-4,5-dimethyl-1H-imidazole 3-oxide

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.03.063 ◽

2015 ◽

Vol 146 ◽

pp. 307-322 ◽

Cited By ~ 22

Author(s):

K.B. Benzon ◽

Hema Tresa Varghese ◽

C. Yohannan Panicker ◽

Kiran Pradhan ◽

Bipransh Kumar Tiwary ◽

...

Keyword(s):

Molecular Docking ◽

Docking Study ◽

Molecular Docking Study ◽

Vibrational Assignments ◽

Ft Ir ◽

Homo Lumo ◽

Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO–LUMO analysis and molecular docking study of 2-(Adamantan-1-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.07.077 ◽

2015 ◽

Vol 135 ◽

pp. 973-983 ◽

Cited By ~ 25

Author(s):

Nadia G. Haress ◽

Fatmah Al-Omary ◽

Ali A. El-Emam ◽

Y. Sheena Mary ◽

C. Yohannan Panicker ◽

...

Keyword(s):

Molecular Docking ◽

Docking Study ◽

Molecular Docking Study ◽

Vibrational Assignments ◽

Ft Ir ◽

Homo Lumo ◽

Quantum mechanical and spectroscopic (FT-IR, FT-Raman) study, NBO analysis, HOMO-LUMO, first order hyperpolarizability and molecular docking study of methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine by density functional method

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2017.07.029 ◽

2018 ◽

Vol 188 ◽

pp. 382-393 ◽

Cited By ~ 27

Author(s):

Tintu K. Kuruvilla ◽

Johanan Christian Prasana ◽

S. Muthu ◽

Jacob George ◽

Sheril Ann Mathew

Keyword(s):

Density Functional ◽

Density Functional Method ◽

Docking Study ◽

Nbo Analysis ◽

Functional Method ◽

Molecular Docking Study ◽

Raman Study ◽

Ft Ir ◽

Homo Lumo ◽

Molecular structure, FT-IR, vibrational assignments, HOMO–LUMO, MEP, NBO analysis and molecular docking study of ethyl-6-(4-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.11.012 ◽

2015 ◽

Vol 138 ◽

pp. 73-84 ◽

Cited By ~ 11

Author(s):

Y. Sheena Mary ◽

C. Yohannan Panicker ◽

M. Sapnakumari ◽

B. Narayana ◽

B.K. Sarojini ◽

...

Keyword(s):

Molecular Structure ◽

Molecular Docking ◽

Docking Study ◽

Nbo Analysis ◽

Molecular Docking Study ◽

Vibrational Assignments ◽

Ft Ir ◽

Homo Lumo

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 ◽

Cited By ~ 54

Author(s):

M. Raja ◽

R. Raj Muhamed ◽

S. Muthu ◽

M. Suresh

Keyword(s):

Molecular Docking ◽

Docking Study ◽

Fukui Function ◽

Molecular Docking Study ◽

Ft Ir ◽

Uv Visible ◽

Homo Lumo ◽

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 ◽

Cited By ~ 5

Author(s):

K. Subashini ◽

R. Govindarajan ◽

R. Surendran ◽

K. Mukund ◽

S. Periandy

Keyword(s):

Molecular Docking ◽

Docking Study ◽

Molecular Docking Study ◽

Ft Ir ◽