Investigation of structural, electronic properties and docking calculations of some boron complexes with norfloxacin: A computational research

Investigation of structural, electronic properties and docking calculations of some boron... Quantum chemical calculations are performed over BF2R (1), B(NO)2R (2), B(CN)2R (3) and B(CH3)2R (4) [R: 1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylate]. Mentioned boron complex with fluorine atoms which is BF2R are optimized at HF/6-31+G(d), B3LYP/6-31+G(d) and M062X/6-31+G(d) level and the best level is determined by comparison of experimental and calculated results. The best calculation level is determined as M06-2X/6-31+G(d) level. The other complexes are optimized at this level. Structural properties, IR and NMR spectrum are examined in detail. Additionally, biological activities of mentioned complexes are investigated by some quantum chemical descriptors (EHOMO, ELUMO, I, A, EGAP, η, σ, χ, CP, ω, N, ΔNmax and S) and molecular docking analyses. The interaction energies for complex (1), (2), (3) and (4) are calculated as −480.1, −443.6, −433.6 and −402.1 kJ mol−1, respectively. As a result, it is found that boron complex with fluorine atoms (BF2R) is the best candidate for anticancer drug. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Elsevier

Investigation of structural, electronic properties and docking calculations of some boron complexes with norfloxacin: A computational research

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Publisher
Elsevier
Copyright
Copyright © 2018 Elsevier B.V.
ISSN
1386-1425
D.O.I.
10.1016/j.saa.2018.05.055
Publisher site
See Article on Publisher Site

Abstract

Quantum chemical calculations are performed over BF2R (1), B(NO)2R (2), B(CN)2R (3) and B(CH3)2R (4) [R: 1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylate]. Mentioned boron complex with fluorine atoms which is BF2R are optimized at HF/6-31+G(d), B3LYP/6-31+G(d) and M062X/6-31+G(d) level and the best level is determined by comparison of experimental and calculated results. The best calculation level is determined as M06-2X/6-31+G(d) level. The other complexes are optimized at this level. Structural properties, IR and NMR spectrum are examined in detail. Additionally, biological activities of mentioned complexes are investigated by some quantum chemical descriptors (EHOMO, ELUMO, I, A, EGAP, η, σ, χ, CP, ω, N, ΔNmax and S) and molecular docking analyses. The interaction energies for complex (1), (2), (3) and (4) are calculated as −480.1, −443.6, −433.6 and −402.1 kJ mol−1, respectively. As a result, it is found that boron complex with fluorine atoms (BF2R) is the best candidate for anticancer drug.

Journal

Spectrochimica Acta Part A: Molecular and Biomolecular SpectroscopyElsevier

Published: Sep 5, 2018

References

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