Spectroscopic investigation (FT-IR, FT-Raman), HOMO-LUMO, NBO, and molecular docking analysis of N -ethyl- N -nitrosourea, a potential anticancer agent

Anticancer Agent ◽

Docking Analysis ◽

Ft Ir ◽

Homo Lumo ◽

The spectroscopic investigation, NLO, NBO, NMR, HOMO–LUMO and molecular docking analysis on Clonazepam

Materials Research Innovations ◽

10.1080/14328917.2016.1278320 ◽

2017 ◽

Vol 22 (4) ◽

pp. 187-199 ◽

Cited By ~ 1

Author(s):

B. Sylaja ◽

S. Gunasekaran ◽

S. Srinivasan

Keyword(s):

Molecular Docking ◽

Docking Analysis ◽

Homo Lumo ◽

Molecular Docking Analysis

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 ◽

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 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 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 ◽

Quantum chemical calculation, performance of selective antimicrobial activity using molecular docking analysis, RDG and experimental (FT-IR, FT-Raman) investigation of 4-[{2-[3-(4-chlorophenyl)-5-(4-propan-2-yl) phenyl)-4, 5-dihydro- 1H- pyrazol-1-yl]-4-oxo-1, 3- thiazol-5(4H)-ylidene} methyl] benzonitrile

Heliyon ◽

10.1016/j.heliyon.2021.e07634 ◽

2021 ◽

pp. e07634

Author(s):

N. Shanmugapriya ◽

V. Balachandran ◽

B. Revathi ◽

B. Narayana ◽

Vinutha V. Salian ◽

...

Keyword(s):

Antimicrobial Activity ◽

Molecular Docking ◽

Quantum Chemical Calculation ◽

Quantum Chemical ◽

Chemical Calculation ◽

Docking Analysis ◽

Ft Ir ◽

Selective Antimicrobial Activity ◽

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 ◽

Quantum computational studies, spectroscopic (FT-IR, FT-Raman and UV–Vis) profiling, natural hybrid orbital and molecular docking analysis on 2,4 Dibromoaniline

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.02.022 ◽

2018 ◽

Vol 1160 ◽

pp. 393-405 ◽

Cited By ~ 40

Author(s):

Christina Susan Abraham ◽

Johanan Christian Prasana ◽

S. Muthu ◽

Fathima Rizwana B ◽

M. Raja

Keyword(s):

Molecular Docking ◽

Computational Studies ◽

Natural Hybrid ◽

Docking Analysis ◽

Hybrid Orbital ◽

Ft Ir ◽

Natural Hybrid Orbital ◽

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

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.09.066 ◽

2015 ◽

Vol 136 ◽

pp. 520-533 ◽

Cited By ~ 7

Author(s):

Fatmah A.M. Al-Omary ◽

Asha Raj ◽

K. Raju ◽

C. Yohannan Panicker ◽

Nadia G. Haress ◽

...

Keyword(s):

Molecular Docking ◽

Chemotherapeutic Agent ◽

Docking Study ◽

Nbo Analysis ◽

Molecular Docking Study ◽

Ft Ir ◽

Homo Lumo ◽

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 ◽

Uv Visible ◽