Interpreting the effect of confined cyclodextrin media on the FRET efficacy between Naproxen and a bio-active 3-pyrazolyl-2-pyrazoline derivative on the light of spectroscopic investigation appended by TD-DFT simulations and molecular docking analysis

Docking Analysis ◽

Td Dft ◽

Dft Simulations ◽

Pyrazoline Derivative ◽

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 ◽

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 ◽

Anticancer Agent ◽

Docking Analysis ◽

Ft Ir ◽

Homo Lumo ◽

Molecular Docking Analysis ◽

Ft Raman

The structural and spectroscopic investigation of 2-chloro-3-methylquinoline by DFT method and UV–Vis, NMR and vibrational spectral techniques combined with molecular docking analysis

10.1016/j.molstruc.2018.02.099 ◽

2018 ◽

Vol 1163 ◽

pp. 147-160 ◽

Cited By ~ 14

Author(s):

Etem Kose ◽

Ahmet Atac ◽

Fehmi Bardak

Keyword(s):

Molecular Docking ◽

Dft Method ◽

Docking Analysis ◽

Spectral Techniques ◽

Probing the spectral response of a new class of bioactive pyrazoline derivative in homogeneous solvents and cyclodextrin nanocavities: a spectroscopic exploration appended by quantum chemical calculations and molecular docking analysis

RSC Advances ◽

10.1039/c3ra40749g ◽

2013 ◽

Vol 3 (21) ◽

pp. 8071 ◽

Cited By ~ 15

Author(s):

Soumya Sundar Mati ◽

Sunandan Sarkar ◽

Soumyadipta Rakshit ◽

Arindam Sarkar ◽

Subhash Chandra Bhattacharya

Keyword(s):

Molecular Docking ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Spectral Response ◽

Docking Analysis ◽

New Class ◽

Pyrazoline Derivative ◽

Quantum chemical calculations, spectroscopic investigation and molecular docking analysis of 4-chloro-N-methylpyridine-2-carboxamide

10.1016/j.molstruc.2020.128053 ◽

2020 ◽

Vol 1210 ◽

pp. 128053

Author(s):

Aarthi K V ◽

Hemamalini Rajagopal ◽

S. Muthu ◽

V. Jayanthi ◽

R. Girija

Keyword(s):

Molecular Docking ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Docking Analysis ◽

Vibrational Spectra, Quantum Mechanical Calculations and Molecular Docking Analysis of (2E,4E,6E,8E)-9- (4-Methoxy-2,3,6-Trimethylphenyl)-3,7-Dimethylnona-2,4,6,8-Tetraenoic Acid

Journal of Chemistry and Chemical Sciences ◽

10.29055/jccs/573 ◽

2018 ◽

Vol 8 (2) ◽

pp. 178-198

Author(s):

P. Chakkaravarthy ◽

S. Syed Shafi

Keyword(s):

Molecular Docking ◽

Vibrational Spectra ◽

Quantum Mechanical ◽

Quantum Mechanical Calculations ◽

Tetraenoic Acid ◽

Docking Analysis ◽

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 ◽

Cytotoxicity and molecular docking analysis of racemolactone I, a new sesquiterpene lactone isolated from Inula racemosa

Pharmaceutical Biology ◽

10.1080/13880209.2021.1946090 ◽

2021 ◽

Vol 59 (1) ◽

pp. 943-954

Author(s):

Perwez Alam ◽

Rama Tyagi ◽

Mohammad Abul Farah ◽

Md. Tabish Rehman ◽

Afzal Hussain ◽

...

Keyword(s):

Molecular Docking ◽

Sesquiterpene Lactone ◽

Docking Analysis ◽

Inula Racemosa ◽

Phytochemical profile, enzyme inhibition activity and molecular docking analysis of Feijoa sellowiana O. Berg

Journal of Enzyme Inhibition and Medicinal Chemistry ◽

10.1080/14756366.2021.1880397 ◽

2021 ◽

Vol 36 (1) ◽

pp. 618-626 ◽

Cited By ~ 1

Author(s):

Fatema R. Saber ◽

Rehab M. Ashour ◽

Ali M. El-Halawany ◽

Mohamad Fawzi Mahomoodally ◽

Gunes Ak ◽

...

Keyword(s):

Molecular Docking ◽

Enzyme Inhibition ◽

Inhibition Activity ◽

Docking Analysis ◽

Phytochemical Profile ◽

Phytochemical bioaccessibility and in vitro anti‐diabetic effects of Chinese sumac ( Rhus chinensis Mill.) fruits after a simulated digestion: insights into the mechanisms with molecular docking analysis

International Journal of Food Science & Technology ◽

10.1111/ijfs.15238 ◽

2021 ◽

Author(s):

Yishan Fu ◽

Xiaojing Liu ◽

Qian Ma ◽

Junjie Yi ◽

Shengbao Cai

Keyword(s):

Molecular Docking ◽

Docking Analysis ◽

Simulated Digestion ◽

Rhus Chinensis ◽