Synthesis, spectral characterization, intramolecular interactions and electronic nonlinear optical response and molecular docking studies of ethyl-6-methyl-4-(3-(1-methyl-1H-pyrrole-2-carboxamido)phenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Journal of Molecular Structure ◽

10.1016/j.molstruc.2022.132387 ◽

2022 ◽

pp. 132387

Author(s):

Chinnappan Adaikalaraj ◽

S. Manivarman ◽

A. Dhandapani ◽

Francisxavier Paularokiadoss ◽

Selvaraj Immanuel ◽

...

Keyword(s):

Molecular Docking ◽

Nonlinear Optical ◽

Optical Response ◽

Docking Studies ◽

Intramolecular Interactions ◽

Spectral Characterization ◽

Nonlinear Optical Response ◽

Molecular Docking Studies

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Synthesis, Spectral Characterization, DNA/ Protein Binding, DNA Cleavage, Cytotoxicity, Antioxidative and Molecular Docking Studies of Cu(II)Complexes Containing Schiff Base-bpy/Phen Ligands

Journal of Fluorescence ◽

10.1007/s10895-017-2030-5 ◽

2017 ◽

Vol 27 (3) ◽

pp. 953-965 ◽

Author(s):

Berelli Anupama ◽

Airva Aruna ◽

Vijjulatha Manga ◽

Sreekanth Sivan ◽

Madamsetty Vijay Sagar ◽

...

Keyword(s):

Schiff Base ◽

Molecular Docking ◽

Protein Binding ◽

Dna Cleavage ◽

Docking Studies ◽

Spectral Characterization ◽

Molecular Docking Studies

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Attaching azoles to Hantzsch 1,4-dihydropyridines: Synthesis, theoretical investigation of nonlinear optical properties, antimicrobial evaluation and molecular docking studies

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.131316 ◽

2021 ◽

pp. 131316

Author(s):

Miyase Gözde Gündüz ◽

Cagatay Dengiz ◽

Ebru Koçak Aslan ◽

Sanja Skaro Bogojevic ◽

Jasmina Nikodinovic-Runic

Keyword(s):

Optical Properties ◽

Molecular Docking ◽

Theoretical Investigation ◽

Nonlinear Optical ◽

Docking Studies ◽

Nonlinear Optical Properties ◽

Molecular Docking Studies ◽

Antimicrobial Evaluation

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Synthesis, spectral characterization, DNA interaction, anticancer and molecular docking studies on some transition metal complexes with bidentate ligand

Journal of Photochemistry and Photobiology B Biology ◽

10.1016/j.jphotobiol.2016.06.032 ◽

2016 ◽

Vol 162 ◽

pp. 115-124 ◽

Author(s):

C. Justin Dhanaraj ◽

Israr Ul Hassan ◽

Jijo Johnson ◽

J. Joseph ◽

R. Selwin Joseyphus

Keyword(s):

Molecular Docking ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Dna Interaction ◽

Docking Studies ◽

Bidentate Ligand ◽

Spectral Characterization ◽

Molecular Docking Studies

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Synthesis, Spectral Characterization, DFT, and Molecular Docking Studies of 2 - ((2,3-Dihydrobenzo [b] [1,4] dioxin-6-yl) (1H-indol-1-yl) methyl) phenol Compound

International Journal of Chemistry and Technology ◽

10.32571/ijct.943786 ◽

2021 ◽

Author(s):

Yeliz ULAŞ

Keyword(s):

Molecular Docking ◽

Docking Studies ◽

Spectral Characterization ◽

Molecular Docking Studies ◽

Phenol Compound

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Structural, spectroscopic (FT-IR, NMR, UV–visible), nonlinear optical (NLO), cytotoxic and molecular docking studies of 4-nitro-isonitrosoacetophenone (ninapH) by DFT method

Journal of Molecular Structure ◽

10.1016/j.molstruc.2017.03.032 ◽

2017 ◽

Vol 1139 ◽

pp. 308-318 ◽

Author(s):

Ilhan Kucuk ◽

Yunus Kaya ◽

A. Asli Kaya

Keyword(s):

Molecular Docking ◽

Nonlinear Optical ◽

Docking Studies ◽

Molecular Docking Studies ◽

Ft Ir ◽

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Synthesis, Spectral Characterization, In vitro α-Amylase, Antioxidative and Molecular Docking Studies of S-(5-methoxy-1H-benzimidazole-2-yl) Thiophene-2-carbothioate and Their Metal Complexes

Asian Journal of Physical and Chemical Sciences ◽

10.9734/ajopacs/2018/39565 ◽

2018 ◽

Vol 5 (1) ◽

pp. 1-14

Author(s):

Manjuraj Thippeswamy ◽

Krishnamurthy Ganganaik ◽

Halehatti Bhojyanaik ◽

Yadav Bodke

Keyword(s):

Molecular Docking ◽

Metal Complexes ◽

Docking Studies ◽

Spectral Characterization ◽

Molecular Docking Studies

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Design and nonlinear optical properties (NLO) using DFT approach of new Cr(III), VO(II), and Ni(II) chelates incorporating tri-dentate imine ligand for DNA interaction, antimicrobial, anticancer activities and molecular docking studies

Arabian Journal of Chemistry ◽

10.1016/j.arabjc.2017.07.007 ◽

2020 ◽

Vol 13 (1) ◽

pp. 649-670 ◽

Author(s):

Laila H. Abdel-Rahman ◽

Ahmed M. Abu-Dief ◽

H. Moustafa ◽

Azza A. Hassan Abdel-Mawgoud

Keyword(s):

Optical Properties ◽

Molecular Docking ◽

Nonlinear Optical ◽

Dna Interaction ◽

Docking Studies ◽

Nonlinear Optical Properties ◽

Anticancer Activities ◽

Molecular Docking Studies

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Design, synthesis, spectral characterization and molecular docking studies of novel pyranoquinolinyl dihydropyridine carboxylates as potential antibacterial agents including Vibrio cholerae with minimal cytotoxity towards fibroblast cell line (L-929)

Bioorganic Chemistry ◽

10.1016/j.bioorg.2020.104582 ◽

2021 ◽

Vol 107 ◽

pp. 104582

Author(s):

G. Lavanya ◽

C.J. Magesh ◽

K. Venkatapathy ◽

P.T. Perumal ◽

S. Prema

Keyword(s):

Molecular Docking ◽

Cell Line ◽

Vibrio Cholerae ◽

Antibacterial Agents ◽

Fibroblast Cell ◽

Docking Studies ◽

Spectral Characterization ◽

Fibroblast Cell Line ◽

Design Synthesis ◽

Molecular Docking Studies

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Synthesis, Spectral characterization, Crystal examination, DFT method and Molecular Docking Studies of 1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-(thiophen-2-yl)-1H-phenanthro[9,10-d]imidazole

Chemical Data Collections ◽

10.1016/j.cdc.2021.100732 ◽

2021 ◽

pp. 100732

Author(s):

L. Athishu Anthony ◽

P. Nethaji ◽

D. Rajaraman

Keyword(s):

Molecular Docking ◽

Docking Studies ◽

Spectral Characterization ◽

Molecular Docking Studies

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A heterocyclic compound 5-acetyl-2,4-dimethylthiazole, spectroscopic, natural bond orbital, nonlinear optical and molecular docking studies

Revista Mexicana de Física ◽

10.31349/revmexfis.65.106 ◽

2019 ◽

Vol 65 (2) ◽

pp. 106

Author(s):

D. Avcı ◽

B. Dede ◽

S. Bahçeli ◽

And D. Varkal

Keyword(s):

Molecular Docking ◽

Nonlinear Optical ◽

Acyl Carrier Protein ◽

Inhibitory Effect ◽

Docking Studies ◽

Vascular Endothelial ◽

1H And 13C Nmr ◽

Molecular Docking Studies ◽

Ft Ir ◽

Endothelial Growth Factor

In this work, the 5-acetyl-2,4-dimethylthiazole (C7H9NSO) molecule was studied by using the experimental UV-vis (in three different solvents) and FT-IR spectral results and theoretically using DFT calculation method. The calculated molecular geometric parameters, vibrational wavenumbers, HOMO-LUMO energies, 1H and 13C NMR chemical shift values, natural bond orbitals and nonlinear optical properties of the 5-acetyl-2,4-dimethylthiazole (C7H9NSO) molecule at the B3LYP/ and HSEH1PBE/6-LanL2DZ levels of the theory. The spectral results obtained from the quantum chemical calculations of the title compound are in a good agreement with the experimental results. Additionally molecular docking studies were carried out to show vascular endothelial growth factor (VEGFR-2) and β-ketoacyl-acyl carrier protein synthase III (KAS III) inhibitory effect of 5-acetyl-2,4-dimethylthiazole. Molecular docking studies indicated that, 5-acetyl-2,4-dimethylthiazole has potency to be used as an antiproliferative and antibacterial agent.

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