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

Journal of Molecular Structure ◽

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 ◽

Spectroscopic Investigation ◽

Quantum Chemical ◽

Docking Analysis ◽

Molecular Docking Analysis

Download Full-text

Spectroscopic, quantum chemical calculations, and molecular docking analysis of 3-Chlorophenyl boronic acid

Spectroscopy Letters ◽

10.1080/00387010.2020.1834410 ◽

2020 ◽

Vol 53 (10) ◽

pp. 778-792

Author(s):

A. Jeelani ◽

S. Muthu ◽

B. R. Raajaraman ◽

S. Sevvanthi

Keyword(s):

Molecular Docking ◽

Quantum Chemical Calculations ◽

Boronic Acid ◽

Quantum Chemical ◽

Docking Analysis ◽

Molecular Docking Analysis

Download Full-text

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 ◽

Molecular Docking Analysis ◽

Ft Raman

Download Full-text

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 ◽

Molecular Docking Analysis

Download Full-text

Structural, spectroscopic (IR, Raman, and NMR), quantum chemical, and molecular docking analysis of MMC(E)-2-(2,5-dimethoxybenzylidene)hydrazinecarbothioamide and its dimers

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.131277 ◽

2021 ◽

pp. 131277

Author(s):

D. Shobana ◽

S. Sudha ◽

D. Ramarajan ◽

Nikola Ristivojević ◽

Aleksandra Rakić ◽

...

Keyword(s):

Molecular Docking ◽

Quantum Chemical ◽

Docking Analysis ◽

Molecular Docking Analysis

Download Full-text

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 ◽

Spectroscopic Investigation ◽

Docking Analysis ◽

Homo Lumo ◽

Molecular Docking Analysis

Download Full-text

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

Journal of Molecular Structure ◽

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 ◽

Molecular Docking Analysis ◽

Ft Raman

Download Full-text

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

Journal of Molecular Structure ◽

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 ◽

Spectroscopic Investigation ◽

Dft Method ◽

Docking Analysis ◽

Spectral Techniques ◽

Molecular Docking Analysis

Download Full-text

Quantum chemical properties investigation and molecular docking analysis with DNA topoisomerase II of β-carboline indole alkaloids from Simaba guianensis: a combined experimental and theoretical DFT study

Structural Chemistry ◽

10.1007/s11224-017-1029-5 ◽

2017 ◽

Vol 29 (1) ◽

pp. 299-314 ◽

Cited By ~ 6

Author(s):

Renyer A. Costa ◽

Kelson M. T. Oliveira ◽

Rita de Cássia Saraiva Nunomura ◽

Earle Silva A. Junior ◽

Maria Lucia B. Pinheiro ◽

...

Keyword(s):

Molecular Docking ◽

Quantum Chemical ◽

Topoisomerase Ii ◽

Indole Alkaloids ◽

Chemical Properties ◽

Dft Study ◽

Dna Topoisomerase Ii ◽

Dna Topoisomerase ◽

Docking Analysis ◽

Molecular Docking Analysis

Download Full-text

Azafluorene derivatives as inhibitors of SARS CoV-2 RdRp: Synthesis, physicochemical, quantum chemical, modeling and molecular docking analysis

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.128741 ◽

2020 ◽

Vol 1220 ◽

pp. 128741 ◽

Cited By ~ 1

Author(s):

M. Venkateshan ◽

M. Muthu ◽

J. Suresh ◽

R. Ranjith Kumar

Keyword(s):

Molecular Docking ◽

Quantum Chemical ◽

Quantum Chemical Modeling ◽

Chemical Modeling ◽

Docking Analysis ◽

Molecular Docking Analysis

Download Full-text

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 ◽

Molecular Docking Analysis ◽

Ft Raman

Download Full-text