Molecular conformational analysis, vibrational spectra, NBO, NLO analysis and molecular docking study of bis[(E)-anthranyl-9-acrylic]anhydride based on density functional theory calculations

2015 ◽  
Vol 151 ◽  
pp. 350-359 ◽  
Author(s):  
Y. Sheena Mary ◽  
C. Yohannan Panicker ◽  
Thies Thiemann ◽  
Mariam Al-Azani ◽  
Abdulaziz A. Al-Saadi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Molecular Docking ◽  
Conformational Analysis ◽  
Vibrational Spectra ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Functional Theory

scholarly journals Density Functional Theory and Molecular Docking Investigations of the Chemical and Antibacterial Activities for 1-(4-Hydroxyphenyl)-3-phenylprop-2-en-1-one

Molecules ◽  
2021 ◽  
Vol 26 (12) ◽  
pp. 3631
Author(s):  
Ahmed M. Deghady ◽  
Rageh K. Hussein ◽  
Abdulrahman G. Alhamzani ◽  
Abeer Mera
Keyword(s):  
Density Functional Theory ◽  
Antibacterial Activity ◽  
Molecular Docking ◽  
Carbonyl Group ◽  
Active Sites ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Basis Set ◽  
Molecular Docking Study ◽  
Functional Theory

The present investigation informs a descriptive study of 1-(4-Hydroxyphenyl) -3-phenylprop-2-en-1-one compound, by using density functional theory at B3LYP method with 6-311G** basis set. The oxygen atoms and π-system revealed a high chemical reactivity for the title compound as electron donor spots and active sites for an electrophilic attack. Quantum chemical parameters such as hardness (η), softness (S), electronegativity (χ), and electrophilicity (ω) were yielded as descriptors for the molecule’s chemical behavior. The optimized molecular structure was obtained, and the experimental data were matched with geometrical analysis values describing the molecule’s stable structure. The computed FT-IR and Raman vibrational frequencies were in good agreement with those observed experimentally. In a molecular docking study, the inhibitory potential of the studied molecule was evaluated against the penicillin-binding proteins of Staphylococcus aureus bacteria. The carbonyl group in the molecule was shown to play a significant role in antibacterial activity, four bonds were formed by the carbonyl group with the key protein of the bacteria (three favorable hydrogen bonds plus one van der Waals bond) out of six interactions. The strong antibacterial activity was also indicated by the calculated high binding energy (−7.40 kcal/mol).

Vibrational spectra of alkylamino substituted phthalocyanine compounds: Density functional theory calculations

2018 ◽  
Vol 22 (09n10) ◽  
pp. 771-776 ◽  
Author(s):  
Xin Chen ◽  
Chiming Wang ◽  
Yuxiang Chen ◽  
Dongdong Qi ◽  
Jianzhuang Jiang
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectra ◽  
Vibrational Spectra ◽  
Bond Order ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Molecular Orbitals ◽  
Functional Theory ◽  
Localized Molecular Orbitals ◽  
Theoretical Investigations

The infrared spectra of tetrakis(dibutylamino) phthalocyanine and octakis(dibutylamino) compounds were studied via theoretical investigations. The results reveal deep fusion of the peripheral alkylamino moieties with the phthalocyanine chromophore in the tetrakis(dibutylamino)- but not in the octakis(dibutylamino)-phthalocyanine compounds. The successive localized molecular orbitals (LMO) and bond order analyses give support for the infrared vibrational results.

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