Assessment of DFT based optimized molecular structure-antioxidant efficacy relationship of trimethylgermanium(IV) complexes

Budania, Suchitra; Saxena, Sanjiv; Jain, Asha

doi:10.1016/j.jics.2022.100419

Cited by 8 publications

(6 citation statements)

References 18 publications

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“…The global reactivity parameters have been listed in Table 10. The global reactivity parameters are the functions of the energy of FMO (E HOMO and E LUMO ) of the ligand/the complex 37–39 . The ground state energy of the synthesized complex Me 2 SnL (4) /Me 2 Sn(SCM) (Complex 4) is lower than its corresponding ligand L (4) H 2 /SCM.…”

Section: Resultsmentioning

confidence: 99%

“…The global reactivity parameters are the functions of the energy of FMO (E HOMO and E LUMO ) of the ligand/the complex. [37][38][39] The ground state energy of the synthesized complex Me 2 SnL (4) /Me 2 Sn(SCM) (Complex 4) is lower than its corresponding ligand L (4) H 2 /SCM. This indicates that the synthesized complex is stable than the ligand.…”

Section: Mass Spectrummentioning

confidence: 98%

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De novo unified robust antidiabetic pharmacophores based on biopotent hybrid material: DFT‐assisted design, optimized molecular structure, and understanding mechanism of antidiabetic bioassay

Kumawat,

Soni,

Saxena

et al. 2023

Applied Organom Chemis

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De novo unified robust antidiabetic pharmacophores based on hybrid material were rationally designed, generated, and characterized by spectroscopic evidences and DFT (B3LYP method). These hybrid pharmacophores demonstrated robust antidiabetic activity. Semicarbazones were used for the generation of these hybrid pharmacophores. Semicarbazones of heterocyclic β‐diketones were synthesized by conventional heating as well by green approach (microwave heating). The results obtained from both the approaches have been summarized and compared. Incorporation of dimethyltin(IV) moiety into some semicarbazones of heterocyclic β‐diketones resulted in the formation of biopotent dimethyltin(IV) formulations of the type Me2SnLA where LH2 = , R = −CH3, L(1)H2, Complex 1; R = −CH2CH3, L(2)H2, Complex 2; R = −C6H5, L(3)H2, Complex 3; and R = p‐ClC6H4−, L(4)H2, Complex 4. One representative semicarbazone of heterocyclic β‐diketone (L(4)H2) and its corresponding dimethyltin(IV) complex Me2SnL(4) (Complex 4) were also studied using computational method (DFT‐B3LYP). Optimized molecular structure, bond lengths, bond angles, EHOMO, ELUMO, dipole moment, polarizability, and other global reactivity parameters were calculated. Energy gap (ΔE) of the ligand L(4)H2 and its corresponding complex has also been compared. Optimized molecular structure–antidiabetic activity relationship of two representative ligands and the corresponding complexes has also been studied. The unified hybrid pharmacophores exhibited robust antidiabetic activity.

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Section: Resultsmentioning

confidence: 99%

Section: Mass Spectrummentioning

confidence: 98%

De novo unified robust antidiabetic pharmacophores based on biopotent hybrid material: DFT‐assisted design, optimized molecular structure, and understanding mechanism of antidiabetic bioassay

Kumawat,

Soni,

Saxena

et al. 2023

Applied Organom Chemis

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“…Figures 4a and 4b were showed the optimized chemical structure and bond length of 6-(2"-Pyrrolidinone-5"-yl)-(-)epicatech (PEP) [16,17]. The optimal bond lengths of the molecule determined using the 6-311G (d,p) and SDD basis sets and the B3LYP/B3LYP method have been shown in Table 1.…”

Section: Structure Details and Analysismentioning

confidence: 99%

DFT Calculations and Molecular Docking Study in 6-(2”-Pyrrolidinone-5”-Yl)-(-) Epicatechin Molecule From Flavonoids

BAĞLAN>

Yıldıko

GÖREN>

2023

Eskişehir Teknik Üniversitesi Bilim Ve Teknoloji Dergisi B - Teorik Bilimler

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The 6-311G(d,p) and SDD basis sets have been used to calculate the vibration frequencies, and the DFT/B3LYP approach was used to optimize the structure. The energy gap of the molecule has been calculated using the lowest unoccupied molecular orbital (LUMO) with the highest occupied molecular orbital (HOMO). The stability and charge delocalization of the Title molecule have been investigated using natural bond orbital (NBO) analysis. The dipole moment, polarizability, and first-order hyperpolarizability, as well as the molecular electrostatic potentially (MEP) and thermodynamic features, have been used to compute the nonlinear optical (NLO) behavior of the title molecule. The Schrödinger program was used to conduct molecular docking works to determine information about the interactions between the AChE and BChE enzymes and the chemical. In addition, a molecular docking study was analyzed for compounds PEP with AChE and BChE synthase binding protenins (PDB:4M0E) and (PDB:6SAM) using the Discovery Studio 2021 Client program. Compound AChE showed -7.105 kcal/mol while compounds BChE showed a inding score of -7.784 kcal/mol.

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“…The charge distribution at O1' and O2' demonstrates the highest electron density sites in heterocyclic β-diketones. In our previous research work, these heterocyclic β-diketones were used as a very promoising organic ligands for the synthesis of different metal complexes involving these sites in bonding [18][19][20][26][27][28] .…”

Section: Mulliken Atomic Charge Analysismentioning

confidence: 99%

“…Our research work includes 4-acyl substituted pyrazolones, heterocyclic β-diketones which are promising chelating agents for the extraction of metal ions. Heterocyclic β-diketones and their metal complexes have demonstrated numerous biological activities [18][19][20] . In the present theoretical study, computational calculations of some reported [21] heterocyclic β-diketones(4-acyl pyrazolones) may unfold various reactivity attributes of these chelating agents which can be further used in deriving new competent functional compounds.…”

Section: Introductionmentioning

confidence: 99%

Structural insights into some sterically demanding heterocyclic β-diketones: Optimized molecular structure, optimized energy, stability and Mulliken charge distribution based on DFT analysis

Budania

Saxena

Jain

2022

IOP Conf. Ser.: Mater. Sci. Eng.

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Density functional theory is a quantum chemical theory based computational tool for theoretical analysis of molecular structures and electronic properties of organic compounds and new materials. The present synergistic investigation between experimental spectroscopic data and theoretical data is focused to gain structural insights and to study the optimized molecular structures, optimized energies, stabilities and Mulliken charge distribution based on DFT analysis of some sterically demanding heterocyclic β-diketones. The B3LYP functionals with 6-31G* basis set was used for calculations in gas phase as well as in polar and nonpolar solvents. The experimental spectroscopic data (1H and 13C NMR) of sterically demanding heterocyclic β-diketones were compared with the corresponding theoretical data (in gas phase and polar solvent). There was a synergy between experimental spectroscopic data and theoretical data of these organic compounds. The atomic charges at all the atoms were calculated to ascertain the electrophilic and nucleophilic centres in these compounds. Global reactivity descriptors have also been calculated from the energies of frontier molecular orbitals (HOMO-LUMO energy values). The presence of various groups such as -CH3, -CH2CH3, - C6H5 and p-ClC6H4- in these compounds provided an opportunity to examine the steric and electronic effects of these groups on the stability, optimized energy, Mulliken charge distribution and spectroscopic properties of these sterically demanding heterocyclic β-diketones.

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Assessment of DFT based optimized molecular structure-antioxidant efficacy relationship of trimethylgermanium(IV) complexes

Cited by 8 publications

References 18 publications

De novo unified robust antidiabetic pharmacophores based on biopotent hybrid material: DFT‐assisted design, optimized molecular structure, and understanding mechanism of antidiabetic bioassay

De novo unified robust antidiabetic pharmacophores based on biopotent hybrid material: DFT‐assisted design, optimized molecular structure, and understanding mechanism of antidiabetic bioassay

DFT Calculations and Molecular Docking Study in 6-(2”-Pyrrolidinone-5”-Yl)-(-) Epicatechin Molecule From Flavonoids

Structural insights into some sterically demanding heterocyclic β-diketones: Optimized molecular structure, optimized energy, stability and Mulliken charge distribution based on DFT analysis

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