Computational investigation of molecular structures, spectroscopic properties, cholinesterase inhibition and antibacterial activities of triazole Schiff bases endowed metal chelates

Sumrra, Sajjad Hussain; Zafar, Wardha; Asghar, Muhammad Luqman; Mushtaq, Fazila; Raza, Muhammad Asam; Nazar, Muhammad Faizan; Nadeem, Muhammad Arif; Imran, Muhammad; Mumtaz, S.

doi:10.1016/j.molstruc.2021.130382

Cited by 42 publications

(19 citation statements)

References 55 publications

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“…Sumrra et al (2021) [ 59 ] reported a study on two mono-SBs, 4-[(5-amino-1 H -1,2,4-triazol-3-yl)imino]methylbenzene-1,3-diol ( 26 ) and 2-[(5-amino-1 H -1,2,4-triazol-3-yl)imino]methyl}-6-methoxyphenol ( 27 ), and one bis-SBs, 2,2′-{1 H -1,2,4-triazole-3,5-diylbis [nitrilomethylylidene]}bis(6-methoxyphenol) ( 28 ), along with their metal complexes. An antibacterial activity evaluation was carried out for five bacterial strains ( Halomonas halophila, Chromohalobacter israelensis, E. coli, Chromohalobacter salexigens and Halomonas salina ).…”

Section: Schiff Bases As Antimicrobial Agentsmentioning

confidence: 99%

A Review on the Antimicrobial Activity of Schiff Bases: Data Collection and Recent Studies

et al. 2022

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Schiff bases (SBs) have extensive applications in different fields such as analytical, inorganic and organic chemistry. They are used as dyes, catalysts, polymer stabilizers, luminescence chemosensors, catalyzers in the fixation of CO2 biolubricant additives and have been suggested for solar energy applications as well. Further, a wide range of pharmacological and biological applications, such as antimalarial, antiproliferative, analgesic, anti-inflammatory, antiviral, antipyretic, antibacterial and antifungal uses, emphasize the need for SB synthesis. Several SBs conjugated with chitosan have been studied in order to enhance the antibacterial activity of chitosan. Moreover, the use of the nanoparticles of SBs may improve their antimicrobial effects. Herein, we provide an analytical overview of the antibacterial and antifungal properties of SBs and chitosan-based SBs as well as SBs-functionalized nanoparticles. The most relevant and recent literature was reviewed for this purpose.

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Section: Schiff Bases As Antimicrobial Agentsmentioning

confidence: 99%

A Review on the Antimicrobial Activity of Schiff Bases: Data Collection and Recent Studies

et al. 2022

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“…These can be interpreted as the coordination of the metal ion to the primary ligand via the phenolic oxygen and nitrogen of imine. 31,32 Free 2,2'-bipyridine has a signal at 1577 cm -1 belonging to ν(C=N) imine group. That the signal is observed at 1544 cm -1 for 5 and shifted to upper frequencies in the other complexes in the range of 1595-1606 cm -1 shows that the secondary bidentate ligand is coordinated to the metal center through nitrogen atoms of imine.…”

Section: Vibrational Assignmentsmentioning

confidence: 99%

Ternary Transition Metal Complexes with an Azo-Imine Ligand and 2,2’-Bipyridine: Characterization, Computational Calculations, and Acetylcholinesterase Inhibition Activities

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et al. 2022

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New mononuclear ternary transition metal complexes: [M(HL)(bipy)2]ClO4, (M: Mn(II) for 1, Ni(II) for 2), [M(HL) (bipy) (ClO4)], (M: Ni(II) for 3, Cu(II) for 4, Zn(II) for 5) with M(II), 2-[(hydroxyimino)methyl]-4-[-phenyldiazenyl] phenol, H2L, and 2,2’-bipyridine were synthesized, and their structures were investigated by using various analytical, spectroscopic techniques such as elemental analysis, FTIR, UV-Vis, NMR, MALDI-TOF mass spectrometry, thermal analysis. The theoretical studies were performed by DFT techniques by using B3LYP function with 6-311++G (d, p)/ LanLD2Z basis set. The electronic transitions charters of the complexes were further analyzed by TD-DFT/CAM-B3LYP method. IR and thermal analysis data verify the proposed structures. The inhibition activities of the complexes against acetylcholinesterase (AChE) extracted from Ricania simulans adults and nymphs were examined and all the complexes were found to be active. Among the complexes studied, the highest inhibition activity was exhibited by complex 5 with the lowest IC50 value (3.2 ± 0.8 μM) for AChE of adults and complex 3 with the lowest IC50 value (4.6 ± 0.8 μM) for AChE of nymphs.

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“…Schiff bases are very vital due to their ease of synthesis, availability, and electrical characteristics, particularly in the synthesis of metal complexes via azomethine nitrogen. , Schiff base coordination chemistry has gotten a lot of interest because of its important functions in analytical chemistry, metal refining, organic synthesis, metallurgy, electroplating, and photography. , Schiff bases not only play an important role in advanced coordination chemistry but also are equally significant in bioinorganic chemistry . They have a wide range of medical uses due to their pharmacological characteristics because of the presence of an azomethine (CN) linkage . As a result, antibacterial, anticancer, antifungal, and diuretic properties have been described for many azomethines. , …”

Section: Introductionmentioning

confidence: 99%

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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Computational investigation of molecular structures, spectroscopic properties, cholinesterase inhibition and antibacterial activities of triazole Schiff bases endowed metal chelates

Cited by 42 publications

References 55 publications

A Review on the Antimicrobial Activity of Schiff Bases: Data Collection and Recent Studies

A Review on the Antimicrobial Activity of Schiff Bases: Data Collection and Recent Studies

Ternary Transition Metal Complexes with an Azo-Imine Ligand and 2,2’-Bipyridine: Characterization, Computational Calculations, and Acetylcholinesterase Inhibition Activities

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

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