Biological evaluation and photocatalytic activities of diaquabis pyrazine tetrazole metal complexes synthesised by microwave activation

Devi, Gutta Rama; Rajack, Abdul; Sunkara, Satya Veni; Raja, Karreddula; Krishna, Gopi P; Babu, Manabolu Surya Surendra

doi:10.1007/s12039-021-02023-z

Cited by 2 publications

(1 citation statement)

References 41 publications

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“…Regarding its performance against the bacterium S. aureus, the studied copper complex had a higher binding energy (-6.65 kcal/mol) than other copper complexes that had been recently reported against the same type of target protein. The diaquabis pyridine tetrazole copper complex was previously assessed to demonstrate effective inhibition of the S. aureus bacterial strain, and the recorded docking score was -5.8 kcal/mol without any hydrogen bonds [51,52]. In another study of a new thiazole-derived chalcone and its metal complexes against microbial enzymes, the same result (-5.8 kcal/mol) was obtained by Cu complex against S. aureus (2DHN) [53].…”

Section: Molecular Dockingmentioning

confidence: 74%

Studying the Biological Activity of Trans-[Cu (quin)2(EtOH)2] as Potent Antimicrobial Cu(II) Complex through Computational Investigations: DFT, ADMET and Molecular Docking

Hussein¹,

El-Khayatt²,

Duaij³

et al. 2023

Front. Biosci. (Landmark Ed)

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Background:Trans-[Cu (quin)2(EtOH)2], a new copper (II) complex, was characterized using a variety of computational techniques to explore its biological role in pharmacological applications. Methods: The computational methods included density functional theory (DFT), ADMET and molecular docking. Results: The optimized geometrical parameters revealed that the plane containing the Cu ion and the Quinaldinate ligands was confirmed to be nearly planar. DFT findings suggest that the complex has a stable structure with a moderate band gap of 3.88 eV. Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO) analysis revealed a planar surface intramolecular charge transfer from its donor sites, in the center, to its ends instead of the vertical plane. Two electron-rich regions were observed around the oxygen ions in the molecular electrostatic potential (MEP) map, which were expected to be the sites of molecular bonding and interactions with target proteins. Drug-likeness and pharmacokinetics parameters were determined to provide insight into the safety level of the studied compound. The ADMET (absorption, distribution, metabolism, excretion, and toxicity) results showed favorable pharmacological features, as evidenced by a high oral bioavailability and a low risk of toxicity. A molecular docking study was performed by fitting the copper complex into the active sites of target proteins for Bacillus cereus, Staphylococcus aureus, and Escherichia coli bacteria. The title complex had the strongest antifungal effect within the inhibitory zone of B. cereus with a strong binding affinity of -9.83 kcal/mol. Also, maximum activity was exhibited against S.aureus (-6.65 kcal/mol) compared to the other recently reported Cu complexes within the limits of the screened references. Docking studies implicated modest inhibitory activity against E. coli bacteria. Conclusions: The findings highlighted the compound's biological activities and identified it as a possible treatment drug for the bacteria B. cereus and S. aureus.

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Section: Molecular Dockingmentioning

confidence: 74%

Studying the Biological Activity of Trans-[Cu (quin)2(EtOH)2] as Potent Antimicrobial Cu(II) Complex through Computational Investigations: DFT, ADMET and Molecular Docking

Hussein¹,

El-Khayatt²,

Duaij³

et al. 2023

Front. Biosci. (Landmark Ed)

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FSO₂N₃-Enabled Synthesis of Tetrazoles from Amidines and Guanidines

Wang

Dong

2023

Org. Lett.

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Herein we report the facile syntheses of tetrazoles enabled by FSO2N3 under mild conditions. FSO2N3 has been shown as the most powerful diazotizing reagent, which converts thousands of primary amines to azides fast and orthogonally. As the follow-up studies of the diazo transfer reaction using FSO2N3, we discover that amidines and guanidines are rapidly transformed into tetrazole derivatives when reacting with FSO2N3 under an aqueous environment, which is unprecedented for tetrazole synthesis.

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Biological evaluation and photocatalytic activities of diaquabis pyrazine tetrazole metal complexes synthesised by microwave activation

Cited by 2 publications

References 41 publications

Studying the Biological Activity of Trans-[Cu (quin)2(EtOH)2] as Potent Antimicrobial Cu(II) Complex through Computational Investigations: DFT, ADMET and Molecular Docking

Studying the Biological Activity of Trans-[Cu (quin)2(EtOH)2] as Potent Antimicrobial Cu(II) Complex through Computational Investigations: DFT, ADMET and Molecular Docking

FSO₂N₃-Enabled Synthesis of Tetrazoles from Amidines and Guanidines

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Biological evaluation and photocatalytic activities of diaquabis pyrazine tetrazole metal complexes synthesised by microwave activation

Cited by 2 publications

References 41 publications

Studying the Biological Activity of Trans-[Cu (quin)2(EtOH)2] as Potent Antimicrobial Cu(II) Complex through Computational Investigations: DFT, ADMET and Molecular Docking

Studying the Biological Activity of Trans-[Cu (quin)2(EtOH)2] as Potent Antimicrobial Cu(II) Complex through Computational Investigations: DFT, ADMET and Molecular Docking

FSO2N3-Enabled Synthesis of Tetrazoles from Amidines and Guanidines

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FSO₂N₃-Enabled Synthesis of Tetrazoles from Amidines and Guanidines