Azaphenantherene derivatives as inhibitor of SARS CoV-2 Mpro: Synthesis, physicochemical, quantum chemical and molecular docking analysis

Chemical Data Collections ◽

10.1016/j.cdc.2020.100470 ◽

2020 ◽

Vol 28 ◽

pp. 100470

Author(s):

M. Venkateshan ◽

J. Suresh ◽

M. Muthu ◽

R. Ranjith Kumar

Keyword(s):

Molecular Docking ◽

Quantum Chemical ◽

Docking Analysis ◽

Molecular Docking Analysis

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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

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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

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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 ◽

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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 ◽

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

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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 ◽

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

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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 ◽

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

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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

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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 ◽

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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 ◽

Molecular Docking Analysis

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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.

Journal of Molecular Structure ◽

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

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