Synthesis of novel Schiff base metal complexes and their spectroscopic characterization, biological activity and molecular docking investigation

Reddy, Gosu Nageswara; Losetty, Venkatramana; Yadav, C. Hazarathaiah

doi:10.1016/j.molstruc.2023.135161

Cited by 12 publications

(4 citation statements)

References 43 publications

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“…The spectra of the free Schiff base ligand also exhibited bands at 1278 cm −1 , which were assigned to the phenolic C-O stretching vibrations of HL [26]. Furthermore, aromatic ν(C−H) bending vibrations in the Schiff base ligand HL were observed within the approximate range of 875-636 cm −1 in previous studies [14,27,28].…”

Section: Resultsmentioning

confidence: 62%

“…Figure 1 displays the 1 H NMR spectra of the free Schiff base ligand HL, revealing singlet signals at δ 8.54 ppm assigned to the protons of the azomethine (−HC=N). The aromatic protons appeared as multiplets within the range of δ 7.28-7.30 ppm for HL [27][28][29]. The three methyl (-CH 3 ) group protons in HL were observed as sharp singlet signals at δ 2.43 ppm [30,31].…”

Section: H Nmr Spectramentioning

confidence: 99%

“…Therefore, while the Schiff base derivative in table 5 shows moderate activity bioactivity scores as enzyme inhibitors, further studies and analyses are required to fully evaluate their overall potential as viable drug candidates. In the early stages of drug discovery, drug screening, and drug design, it is crucial to assess the absorption, distribution, metabolism, and excretion (ADME) profile of potential drug candidates before conducting docking studies [41][42][43][44]. ADME prediction plays a significant role in understanding the characteristic nature of compounds and their potential as drugs.…”

Section: Docking Studiesmentioning

confidence: 99%

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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: Resultsmentioning

confidence: 62%

Section: H Nmr Spectramentioning

confidence: 99%

Section: Docking Studiesmentioning

confidence: 99%

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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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“…Schiff base ligands involve N and O donor atoms in their structure which can be employed in the reduction reaction of ketones and oxidation of organic compounds, dyes, pigments, catalysts, and polymers. 1,2 Hydrazones are organic compounds consisting of the R 2 C=N-NH-R group, and they have significant potential in which have many potencies in organic synthesis, analytical chemistry, and drug. They are extensively studied due to their straightforward synthesis methods and a wide range of pharmacological applications.…”

Section: Introductionmentioning

confidence: 99%

Co(II), Mn(II), and Fe(III) complexes of water‐soluble hydrazone bearing 2‐nicotinoylhydrazineylidene moiety: Preparation, characterization, cyclic voltammetry, computational and biological studies

Mohammed,

Fetoh,

Ali

et al. 2024

Applied Organom Chemis

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A water‐soluble hydrazone ligand bearing 2‐nicotinoylhydrazineylidene moiety, sodium 4‐hydroxy‐3‐([2‐nicotinoylhydrazineylidene]methyl) benzenesulfonate (NaH2NH), and its complexes with Co(II), Fe(III), and Mn(II) have been synthesized and characterized. The structure of the ligand and its complexes were analyzed using various spectroscopic techniques such as FT‐IR, 1H‐ and 13C‐NMR, EI‐mass, powder X‐ray diffraction, UV–visible spectra, and magnetic measurements. The infrared spectra indicated that the ligand behaves as a negatively charged bidentate ligand (ON) through the deprotonation of the enolic (OH) group and the azomethine (C=N) group in the [Co (NaHNH)2(H2O)4Cl2].3H2O complex. In the [Fe (NaNH)2(H2O)Cl].2H2O complex, the ligand behaves as bi‐negative tetradentate (O2N2) through the protonation of the enolic oxygen and the nitrogen atom of the azomethine group in two nicotinic hydrazone molecules. Another coordination type was observed for [Mn (NaNH)(H2O)3] complex in which NaH2NH acts as bi‐negative tridentate ONO through the nitrogen atom of the azomethine group, the protonated of enolic and phenolic groups. The fluorescence spectrum of the NaH2NH was found to be quenched upon addition of these Co(II) and Mn(II) ions. The antimicrobial results indicated that the Mn(II) complex exhibited the highest antibacterial potency against all targeted organisms. The results of antioxidants demonstrated that the complexes exhibited higher activity compared to the free ligand, indicating an enhancement of antioxidant activity through complexation. The tested substances established strong nuclease‐like activity at a high concentration of 7.5 mM, leading to the complete degradation of DNA as observed in agarose gel electrophoresis. This suggests that these compounds have the potential to serve as antitumor agents in vivo by inhibiting DNA replication in cancer cells and preventing tumor growth. The interaction of the isolated compounds with 1c14 and 6vj3 targets was discussed using molecular docking.

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Hirshfeld surface and fingerprint plot analysis of non-covalent interaction (NCI) in CuII −based catecholase models

Choudhury,

Dasgupta,

Das

et al. 2024

Computational and Theoretical Chemistry

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Synthesis of novel Schiff base metal complexes and their spectroscopic characterization, biological activity and molecular docking investigation

Cited by 12 publications

References 43 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

Co(II), Mn(II), and Fe(III) complexes of water‐soluble hydrazone bearing 2‐nicotinoylhydrazineylidene moiety: Preparation, characterization, cyclic voltammetry, computational and biological studies

Hirshfeld surface and fingerprint plot analysis of non-covalent interaction (NCI) in CuII −based catecholase models

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