12 Investigating the biological actions of some Schiff bases using density functional theory study
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Tunde L. Yusuf
Abstract
Schiff base ligands have wide varieties of application in several fields. One of which is the biological actions they possess such as anti-fungal, anti-bacterial, anti-malarial, and anti-viral characteristics. In this study, some synthesized phenylimino- based Schiff bases were investigated using density functional theory (DFT) to unravel their biological descriptors. The gas-phase quantum chemical calculation was done on the Schiff base 3-((E)-(phenylimino)methyl)benzene-1,2-diol and other synthesized analogues to evaluate their reactivity and stability properties including the substituent effect on the basic molecule. The Coulomb-attenuating method (CAM-B3LYP) functional was employed for the theoretical calculations. The Nuclear Magnetic Resonance (NMR), Fourier Transform-Infrared (FT-IR), Ultraviolet/visible spectroscopies calculated agrees with the experimental values. The obtained charge transfer and electronic features provide useful information regarding the active sites for biological application in the compounds.
Abstract
Schiff base ligands have wide varieties of application in several fields. One of which is the biological actions they possess such as anti-fungal, anti-bacterial, anti-malarial, and anti-viral characteristics. In this study, some synthesized phenylimino- based Schiff bases were investigated using density functional theory (DFT) to unravel their biological descriptors. The gas-phase quantum chemical calculation was done on the Schiff base 3-((E)-(phenylimino)methyl)benzene-1,2-diol and other synthesized analogues to evaluate their reactivity and stability properties including the substituent effect on the basic molecule. The Coulomb-attenuating method (CAM-B3LYP) functional was employed for the theoretical calculations. The Nuclear Magnetic Resonance (NMR), Fourier Transform-Infrared (FT-IR), Ultraviolet/visible spectroscopies calculated agrees with the experimental values. The obtained charge transfer and electronic features provide useful information regarding the active sites for biological application in the compounds.
Chapters in this book
- Frontmatter I
- Preface of the Book of Proceedings of the Virtual Conference on Computational Science (VCCS-2019) V
- Contents VII
- Corresponding authors XIII
- 1 Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations 1
- 2 Atomistic insight into the significantly enhanced photovoltaic cells of monolayer GaTe2 via two-dimensional van der Waals heterostructures engineering 15
- 3 Fluorescent styryl chromophores with rigid (pyrazole) donor and rigid (benzothiophenedioxide) acceptor – complete density functional theory (DFT), TDDFT and nonlinear optical study 33
- 4 Comparative studies of excited state intramolecular proton transfer (ESIPT) and azohydrazone tautomerism in naphthalene-based fluorescent acid azo dyes by computational study 61
- 5 Theoretical examination of efficiency of anthocyanidins as sensitizers in dye-sensitized solar cells 83
- 6 Selection of oxypeucedanin as a potential antagonist from molecular docking analysis of HSP90 103
- 7 Mechanistic insight into the interactions between thiazolidinedione derivatives and PTP-1B combining 3D QSAR andmolecular docking in the treatment of type 2 diabetes 113
- 8 Review of research of nanocomposites based on graphene quantum dots 135
- 9 A computational study of the SNAr reaction of 2-ethoxy-3,5-dinitropyridine and 2-methoxy-3, 5-dinitropyridine with piperidine 161
- 10 Synthesis, characterization and computational studies of 1,3-bis[(E)-furan-2-yl)methylene]urea and 1,3-bis[(E)-furan-2-yl)methylene]thiourea 177
- 11 Computational studies of biologically active alkaloids of plant origin: an overview 187
- 12 Investigating the biological actions of some Schiff bases using density functional theory study 219
- 13 Molecular mechanics approaches for rational drug design: forcefields and solvation models 233
- Index 255
Chapters in this book
- Frontmatter I
- Preface of the Book of Proceedings of the Virtual Conference on Computational Science (VCCS-2019) V
- Contents VII
- Corresponding authors XIII
- 1 Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations 1
- 2 Atomistic insight into the significantly enhanced photovoltaic cells of monolayer GaTe2 via two-dimensional van der Waals heterostructures engineering 15
- 3 Fluorescent styryl chromophores with rigid (pyrazole) donor and rigid (benzothiophenedioxide) acceptor – complete density functional theory (DFT), TDDFT and nonlinear optical study 33
- 4 Comparative studies of excited state intramolecular proton transfer (ESIPT) and azohydrazone tautomerism in naphthalene-based fluorescent acid azo dyes by computational study 61
- 5 Theoretical examination of efficiency of anthocyanidins as sensitizers in dye-sensitized solar cells 83
- 6 Selection of oxypeucedanin as a potential antagonist from molecular docking analysis of HSP90 103
- 7 Mechanistic insight into the interactions between thiazolidinedione derivatives and PTP-1B combining 3D QSAR andmolecular docking in the treatment of type 2 diabetes 113
- 8 Review of research of nanocomposites based on graphene quantum dots 135
- 9 A computational study of the SNAr reaction of 2-ethoxy-3,5-dinitropyridine and 2-methoxy-3, 5-dinitropyridine with piperidine 161
- 10 Synthesis, characterization and computational studies of 1,3-bis[(E)-furan-2-yl)methylene]urea and 1,3-bis[(E)-furan-2-yl)methylene]thiourea 177
- 11 Computational studies of biologically active alkaloids of plant origin: an overview 187
- 12 Investigating the biological actions of some Schiff bases using density functional theory study 219
- 13 Molecular mechanics approaches for rational drug design: forcefields and solvation models 233
- Index 255
