Some new Cu(II) complexes containing O,N-donor Schiff base ligands derived from 4-aminoantipyrine: synthesis, characterization, crystal structure and substitution effect on antimicrobial activity

Kargar, Hadi; Aghaei-Meybodi, Fariba; Elahifard, Mohammad Reza; Tahir, Muhammad Nawaz; Ashfaq, Muhammad; Munawar, Khurram Shahzad

doi:10.1080/00958972.2021.1900831

Cited by 61 publications

(14 citation statements)

References 41 publications

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“…From an experimental point of view, the studies of Kamaal et al and Ani et al are very interesting where they performed experimental investigations to study the NLO properties of Schiff bases consisting of 4-[(2-hydroxy-3-methoxybenzylidene) amino] benzoic acid and methanamine/phenylethanamine derivatives, respectively. In lieu of the immense potential application of Schiff bases and in continuation of our previous research, , we are reporting the synthesis, crystal structure, Hirshfeld surface (HS) analysis, and density-functional theory (DFT) studies of a novel Schiff base.…”

Section: Introductionmentioning

confidence: 98%

Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and Computational Study of a Novel Organic Salt Obtained from Benzylamine and an Acidic Component

et al. 2021

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A novel Schiff base compound named as phenylmethanaminium ( E )-4-((benzylimino)methyl)benzoate C 7 H 10 N + . C 15 H 12 NO 2 – ( A ) is synthesized by the chemical reaction of benzylamine and 4-carboxybenzaldehyde in ethanol, and the structure of the titled compound is verified using the single-crystal X-ray diffraction technique. Structural investigation inferred that the crystal packing is mainly stabilized by N–H···O and comparatively weak C–H···O bonding between the cation and anion and further stabilized by weak C–H···π and C–O···π interactions. Hirshfeld surface analysis is employed to explore the noncovalent interactions that are responsible for crystal packing quantitatively. Furthermore, we have used state-of-the-art quantum chemical calculations to get comprehensive insights into the structure–optoelectronic property relationship for the entitled compound. The molecular geometry of compound A is optimized at the M06/6-311G* level of theory. The linear polarizability, third-order nonlinear optical (NLO) polarizability, total and partial density of states, and UV–visible spectrum are calculated through quantum chemical calculations. We believe that compound A is not only a new addition to crystallographic data but also possesses good optical and NLO properties for its potential use in lasers and frequency-converting applications.

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Section: Introductionmentioning

confidence: 98%

Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and Computational Study of a Novel Organic Salt Obtained from Benzylamine and an Acidic Component

et al. 2021

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“…We explore Hirshfeld surface analysis for DC2H and DM4H . Therefore, in continuation of our previous studies on Schiff bases and their metal complexes, − this time, we are reporting a completely experimental and computational study of two new Schiff bases named as DC2H and DM4H . A triple hybrid technique consisting of experimental, quantum chemical, and molecular docking methods will be used to investigate the above-synthesized molecules.…”

Section: Introductionmentioning

confidence: 87%

Shedding Light on the Synthesis, Crystal Structure, Characterization, and Computational Study of Optoelectronic Properties and Bioactivity of Imine derivatives

et al. 2022

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Two imine compounds named as (E)-2-(((3,4dichlorophenyl)imino)methyl)phenol (DC2H) and (E)-4-(((2,4dimethylphenyl)imino)methyl)phenol (DM4H) are synthesized, and their crystal structures are verified using the single-crystal X-ray diffraction (XRD) technique. The crystal structures of the compounds are compared with the closely related crystal structures using the Cambridge Structural Database (CSD). The crystal packing in terms of intermolecular interactions is fully explored by Hirshfeld surface analysis. Void analysis is carried out for both compounds to check the strength of the crystal packing. Furthermore, a state-of-the-art dual computational technique consisting of quantum chemical and molecular docking methods is used to shed light on the molecular structure, optoelectronic properties, and bioactivity of indigenously synthesized compounds. The optimized molecular geometries are compared with their counterpart experimental values. Based on previous reports of biofunctions of the indigenously synthesized imine derivatives, they are explored for their potential inhibition properties against two very crucial proteins (main protease (M pro ) and nonstructural protein 9 (NSP9)) of SARS-CoV-2. The calculated interaction energy values of DC2H and DM4H with M pro are found to be −6.3 and −6.6 kcal/mol, respectively, and for NSP9, the calculated interaction energy value is found to be −6.5 kcal/mol. We believe that the current combined study through experiments and computational techniques will not only pique the interest of the broad scientific community but also evoke interest in their further in vitro and in vivo investigations.

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“…The antifungal activity of synthesized dihydropyrimidine derivatives 1 and 2 was studied against Candida albicans and Aspergillus niger fungi by determining minimal inhibitory concentrations (MIC) by the twofold micro-dilution method as described in [47][48][49][50][51][52][53]. The compounds were prepared according to CLSI guidelines and diluted in U-bottom 96 well microtiter plates which contained Sabouraud liquid medium.…”

Section: Biological Assaymentioning

confidence: 99%

Crystal structure, Hirshfeld surface analysis, computational and antifungal studies of dihydropyrimidines on the basis of salicylaldehyde derivatives

et al. 2022

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Some new Cu(II) complexes containing O,N-donor Schiff base ligands derived from 4-aminoantipyrine: synthesis, characterization, crystal structure and substitution effect on antimicrobial activity

Cited by 61 publications

References 41 publications

Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and Computational Study of a Novel Organic Salt Obtained from Benzylamine and an Acidic Component

Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and Computational Study of a Novel Organic Salt Obtained from Benzylamine and an Acidic Component

Shedding Light on the Synthesis, Crystal Structure, Characterization, and Computational Study of Optoelectronic Properties and Bioactivity of Imine derivatives

Crystal structure, Hirshfeld surface analysis, computational and antifungal studies of dihydropyrimidines on the basis of salicylaldehyde derivatives

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