Spectroscopic elucidation (FT-IR, FT-Raman and UV-visible) with NBO, NLO, ELF, LOL, drug likeness and molecular docking analysis on 1-(2-ethylsulfonylethyl)-2-methyl-5-nitro-imidazole: An antiprotozoal agent

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 ◽

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

10.1016/j.molstruc.2017.10.012 ◽

2018 ◽

Vol 1154 ◽

pp. 39-50 ◽

Cited By ~ 2

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 ◽

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 ◽

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 ◽

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

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 investigations (FT-IR & FT-Raman) and molecular docking analysis of 6-[1-methyl-4-nitro-1H-imidazol-5-yl) sulfonyl]-7H-purine

10.1016/j.molstruc.2017.05.136 ◽

2017 ◽

Vol 1146 ◽

pp. 292-300 ◽

Cited By ~ 2

Author(s):

M. Prasath ◽

M. Govindammal ◽

B. Sathya

Keyword(s):

Molecular Docking ◽

Docking Analysis ◽

Spectroscopic Investigations ◽

Ft Ir ◽

Synthesis, Spectra (FT-IR, NMR) investigations, DFT study, in silico ADMET and Molecular docking analysis of 2-amino-4-(4-aminophenyl)thiophene-3-carbonitrile as a potential anti-tubercular agent.

10.1016/j.molstruc.2021.130880 ◽

2021 ◽

pp. 130880

Author(s):

Queen S. Obu ◽

Hitler Louis ◽

Joseph O. Odey ◽

Ishegbe Joyce Eko ◽

Shuaibu Abdullahi ◽

...

Keyword(s):

Molecular Docking ◽

In Silico ◽

Dft Study ◽

Docking Analysis ◽

In Silico Admet ◽

Ft Ir ◽

Molecular Docking Analysis

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 ◽

Uv Visible ◽

Methyl Naphthalene ◽

SYNTHESIS, DFT, SPECTROSCOPIC CHARACTERISATION (FT-IR, FT-RAMAN, NMR AND UV-VISIBLE) AND MOLECULAR DOCKING INVESTIGATION OF 3-(4- BROMOPHENYL)-1-(THIOPHEN-2-YL) PROP-2-EN-1 ONE

RASAYAN Journal of Chemistry ◽

10.31788/rjc.2019.1245436 ◽

2019 ◽

Vol 12 (04) ◽

pp. 2149-2165

Author(s):

P. Rajamani ◽

N. Sundaraganesan

Keyword(s):

Molecular Docking ◽

Ft Ir ◽

Uv Visible ◽

Spectroscopic Characterisation ◽

Density functional studies and spectroscopic analysis (FT-IR, FT-Raman, UV–visible, and NMR)with molecular docking approach on an antifibrotic drug Pirfenidone

10.1016/j.molstruc.2019.127394 ◽

2020 ◽

Vol 1203 ◽

pp. 127394 ◽

Cited By ~ 2

Author(s):

P. Manjusha ◽

Johanan Christian prasana ◽

S. Muthu ◽

BR. Raajaraman

Keyword(s):

Molecular Docking ◽

Density Functional ◽

Spectroscopic Analysis ◽

Functional Studies ◽

Docking Approach ◽

Ft Ir ◽

Uv Visible ◽