Synthesis, anticancer, antibacterial, antifungal, DNA interactions, ADMET, molecular docking, and antioxidant evaluation of novel Schiff base and their Co(II), Ni(II) and Cu(II) complexes

Jagadesh Babu, K.; Daravath, Sreenu; Swathi, M.; Ayodhya, Dasari; Shivaraj,

doi:10.1016/j.rechem.2023.101121

Cited by 5 publications

(1 citation statement)

References 42 publications

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“…The hyper-conjugative interactions and stabilization energy of the compounds have been estimated via NBO analysis. Similarly, Jagadesh Babu et al [35] have prepared 2-(E)-(5-cyclohexyl-2-methoxyphenylimino) methyl)-5-methylphenol), and various analytical techniques such as elemental analysis, mass, IR, NMR, UVvisible, TGA, magnetic moments, and ESR were employed for characterization. All synthesised compounds toxic effects on cancer cell lines A-549 and MCF-7 were evaluated by MTT assay.…”

Section: Electronic Spectramentioning

confidence: 99%

Molecular docking studies, structural analysis, biological studies, and synthesis of certain novel Schiff base from benzohydrazide derivate

Gosu,

et al. 2024

Phys. Scr.

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The research described involves the synthesis and characterization of a new benzohydrazide based Schiff base compound namely 4-methyl-N'-(2,4,5-trimethoxybenzylidene) benzohydrazide (HL). The compound was synthesized by condensing a primary amine and an aldehyde functional group. The characterization of the compound was carried out using various spectroscopic techniques, including elemental analysis, Ultraviolet spectroscopy, nuclear magnetic resonance spectroscopy, and infrared spectroscopy. These techniques helped confirm the excellent quality of the synthesized molecules. In addition to the characterization, the Schiff base compound was subjected to docking studies and biological studies. The antibacterial activity of the compound was tested against three strains of bacteria, namely E. faecalis, B. subtills, and E.coli. The results of these tests provided information on the compound effectiveness against these bacterial strains. Furthermore, docking studies was performed to assess the interaction between the synthesized compound and three target enzymes like GlcN-6-p synthase, DNA polymerase, and EGFR tyrosine kinase. Docking studies are computational simulations that provide insights into the binding interactions between Schiff base ligand and target proteins. In this case, the docking studies helped understand the potential mechanisms of action of the synthesized compound by calculating binding constants and the number of binding modes. The biological activity studies revealed interesting fragmentation patterns, which could be further investigated to understand the compound modes of action. Moreover, the docking studies evaluated the compound's potential as a drug candidate by assessing its binding interactions with the target enzymes. The present study suggests that the synthesized benzohydrazide based Schiff base compound exhibits potential antibacterial activity and shows promising binding interactions with the target protein/enzymes. This information is valuable for designing and developing more potent compounds in the future.

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Section: Electronic Spectramentioning

confidence: 99%

Molecular docking studies, structural analysis, biological studies, and synthesis of certain novel Schiff base from benzohydrazide derivate

Gosu,

et al. 2024

Phys. Scr.

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Design, characterization, and different applications of naphthoquinone‐based Schiff base and its M(II/III) complexes with molecular modeling studies

Saleh,

Alminderej,

El‐Sayed

et al. 2024

Applied Organom Chemis

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Due to the significant pharmacophoric role of 1,4‐naphthoquinone moiety, which is found in numerous biologically active natural products and well‐known chemotherapeutic drugs, including doxorubicin, shikonin, and alkannin, a newly prepared ligand ((E)‐1‐((2‐mercaptophenyl)imino)naphthalen‐2(1H)‐one) can be obtained from the condensation of 2‐aminothiophenol with diketone (1,2‐naphthoquinone) to form Schiff base (HL), which has been characterized using elemental analyses, FT‐IR, 1H‐NMR, and mass spectra. The inner ((La(III), Er(III), and Yb(III)) and outer ((Fe(III), Co(II), and Zn(II)) transitionmetal complexes have been prepared in 1:2 ratio and identified by several spectroscopic instruments. Different characterization tools have been used as elemental analyses, 1H‐NMR, molar conductivity, 13C‐NMR, FT‐IR, thermal decomposition (TG and DTG), UV‐vis, X‐ray diffraction, mass spectrometry, solid reflectance, and magnetic moment. All of them are conjugated to confirm the proposed structures of the metal complexes and are complementary. Also, molecular docking studies for the ligand and its Zn(II) and Yb(III) complexes (using MOE program) have been performed to support the experimental biological activity. Molecular docking studies recommended that (Yb(HL)2)Cl3·6H2O complex is more potent against Aspergillus niger fungus when docked with 1Y43 (aspergilloglutamic peptidase enzyme from A. niger) receptor, while Zn(II) complex recorded the strongest binding energy among the docked compounds against 2W3Z(the crystal structure of a Streptococcus mutans CE4 esterase) and 7AB4 (the crystal structure of the Escherichia coli toxin‐antitoxin system HipBST [HipT S59A]) proteins receptors, respectively. Experimental applications of the free ligand and its metal chelates as antimicrobial and antioxidant activities have been carried out. The former occurred against two fungal species (Aspergillus niger [ATCC:16404] and Candida albicans [ATCC:10231]), two G‐positive bacterial species (S. mutans [ATCC:25175] and Staphylococcus aureus [ATCC:13565]) and two G‐negative bacterial species (Klebsiella pneumonia [ATCC:10031] and E. coli [ATCC:10536]). The DPPH scavenging method has been used to measure the antioxidant activity of the tested compounds.

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A review on Schiff base metal complexes: investigation of DNA binding capability on selected research papers using UV-absorption technique focused mainly on copper complexes

Jyothi

2024

Journal of Coordination Chemistry

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Synthesis, anticancer, antibacterial, antifungal, DNA interactions, ADMET, molecular docking, and antioxidant evaluation of novel Schiff base and their Co(II), Ni(II) and Cu(II) complexes

Cited by 5 publications

References 42 publications

Molecular docking studies, structural analysis, biological studies, and synthesis of certain novel Schiff base from benzohydrazide derivate

Molecular docking studies, structural analysis, biological studies, and synthesis of certain novel Schiff base from benzohydrazide derivate

Design, characterization, and different applications of naphthoquinone‐based Schiff base and its M(II/III) complexes with molecular modeling studies

A review on Schiff base metal complexes: investigation of DNA binding capability on selected research papers using UV-absorption technique focused mainly on copper complexes

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