One pot, three component synthesis of fluoro and trifluoromethyl substituted unsymmetrical dihydropyrazine fused acridine-3-carboxamide using renewable 2-MeTHF solvent and their DFT studies

Veligeti, Rajkumar; Anireddy, Jaya Shree; Madhu, Rajesh; Ramakrishna, D. S.

doi:10.1016/j.jfluchem.2022.110019

Cited by 17 publications

(3 citation statements)

References 76 publications

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“…Geometry optimizations and other DFT calculations were performed on the Schiff base (A1) ligand and its palladium complex (C1) using B3LYP level of theory, Becke’s three parameter (B3) non local exchanges with the correlation functional of Lee, Yang, and Parr (LYP) 34 . We used the B3LYP level to study electronic compounds because the predicted geometries are very reliably and provide good estimations for HOMO–LUMO gaps, in a good agreement with experimental values 30 , 35 – 41 . All the calculations were carried out by using 6–31 g (d) basis set for O, N, C and H atoms and lanl2dz basis set was used for Pd atom.…”

Section: Methodsmentioning

confidence: 84%

“…The Global Reactivity Parameters 39 – 41 such as ionization potential (I P ), electron affinity (E A ), hardness ( , softness ( ) and electronegativity ( )] can be determined from the HOMO and LUMO orbital energies through Koopman’s theorem 55 . The ionization potential (I P ) and electron affinity (E A ) are defined as the negative of HOMO and LUMO energies, respectively (I P = − E HOMO and E A = − E LUMO ).…”

Section: Resultsmentioning

confidence: 99%

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Design, structural, spectral, DFT and analytical studies of novel nano-palladium schiff base complex

Akl

El-Mahdy

El-Gharkawy

2022

Sci Rep

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A novel nano-palladium (II) Schiff base complex (C1) is synthesized by the reaction between palladium chloride and the Schiff base N, N’-1, 2-phenylene) bis (3 -aminobenzamide (A1). The prepared compounds were characterized by elemental analysis, Ultraviolet–Visible spectroscopy (UV–Vis), Fourier transform infrared spectroscopy (FTIR), Scanning electron microscopy (SEM), Transmission electron microscopy (TEM) and Thermogravimetric Analysis (TGA). A combined solvent sublation-ICP OES methodology has been studied for the preconcentration, separation and determination of trace palladium (II) in media of diverse origin using the Schiff base ligand (A1). The different experimental variables that affect the sublation efficiency (S, %) were thoroughly investigated viz.: pH of sample solution; amounts of A1, Pd (II) and TBAB; type and amounts of surfactants, types of organic solvent, temperature and stirring time. The method involves the determination of trace palladium (II) after selective separation by solvent sublation, thus eliminating the effect of foreign ions and increasing the sensitivity. Also, palladium is determined directly in the organic phase, which decreases the determination time and its loss during determination. At optimum conditions, the linear range of Pd (II) was 10.0–100.0 ngmL−1. The coefficient of determination, the limit of detection (LOD) and limit of quantification (LOQ) were 0.9943, 21.29 ngL−1 and 64.5 ngL−1, respectively. This sublation method was applied to real samples and recoveries of more than 95% were obtained in the spiked samples with a preconcentration factor of 100. The mechanism of solvent sublatation of the TBA.[PdII-(A1)2] ion pairs is discussed. The computational studying was estimated to approve the geometry of the isolated solid compounds.

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Section: Methodsmentioning

confidence: 84%

Section: Resultsmentioning

confidence: 99%

Design, structural, spectral, DFT and analytical studies of novel nano-palladium schiff base complex

Akl

El-Mahdy

El-Gharkawy

2022

Sci Rep

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“…[ 3–5 ] Nowadays, heterocyclic compounds have received greater attention due to their involvement in drugs as core moieties with therapeutic effects. [ 6,7 ] The significant biological and pharmacological properties of heterocycles attracted the scientific community to explore their chemistry as carbonic anhydrase (CA) inhibitors. [ 8,9 ] CAs are the family of zinc‐based metalloenzyes that catalyzes the conversion of carbon dioxide (CO 2 ) into bicarbonate anion (HCO 3 − ) and proton (H + ) being pH‐regulating enzymes in the majority of tissues.…”

Section: Introductionmentioning

confidence: 99%

Chemistry of heterocycles as carbonic anhydrase inhibitors: A pathway to novel research in medicinal chemistry review

Bendi,

Taruna,

Rajni

et al. 2024

Archiv der Pharmazie

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Nowadays, the scientific community has focused on dealing with different kinds of diseases by exploring the chemistry of various heterocycles as novel drugs. In this connection, medicinal chemists identified carbonic anhydrases (CA) as one of the biologically active targets for curing various diseases. The widespread distribution of these enzymes and the high degree of homology shared by the different isoforms offer substantial challenges to discovering potential drugs. Medicinal and synthetic organic chemists have been continuously involved in developing CA inhibitors. This review explored the chemistry of different heterocycles as CA inhibitors using the last 11 years of published research work. It provides a pathway for young researchers to further explore the chemistry of a variety of synthetic as well as natural heterocycles as CA inhibitors.

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Solvent-Free Synthesis of Acridone Based Dihydropyrazine Derivatives Using CuFe2O4 Nanoparticles as Heterogeneous Catalyst: Molecular Docking and In-vitro Studies as Anticancer Agents

Veligeti

Anireddy

Madhu³

et al. 2023

J Inorg Organomet Polym

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One pot, three component synthesis of fluoro and trifluoromethyl substituted unsymmetrical dihydropyrazine fused acridine-3-carboxamide using renewable 2-MeTHF solvent and their DFT studies

Cited by 17 publications

References 76 publications

Design, structural, spectral, DFT and analytical studies of novel nano-palladium schiff base complex

Design, structural, spectral, DFT and analytical studies of novel nano-palladium schiff base complex

Chemistry of heterocycles as carbonic anhydrase inhibitors: A pathway to novel research in medicinal chemistry review

Solvent-Free Synthesis of Acridone Based Dihydropyrazine Derivatives Using CuFe2O4 Nanoparticles as Heterogeneous Catalyst: Molecular Docking and In-vitro Studies as Anticancer Agents

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