Synthesis of New Azacrown Ether Schiff-Bases and their Complexes with C₆₀

Mizyed, Shehadeh; Kiwan, Rana; Marji, Deeb

doi:10.12816/0001518

Cited by 9 publications

(6 citation statements)

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“…The DNA-binding experiment was conducted by an electronic absorption spectrophotometer by raising the DNA concentration from zero to 50 μ M to the given concentration of all samples (50 μ M) in Tris-HCl buffer solution (pH: 7.4) at 25°C [ 6 , 28 , 31 , 32 ].…”

Section: Methodsmentioning

confidence: 99%

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Comprehensive Assessment of Biomolecular Interactions of Morpholine‐Based Mixed Ligand Cu(II) and Zn(II) Complexes of 2,2′‐Bipyridine as Potential Anticancer and SARS‐CoV‐2 Agents: A Synergistic Experimental and Structure‐Based Virtual Screening

Sakthikumar

Krause

Isamura

2022

Bioinorganic Chemistry and Applications

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A new class of pharmacologically active mixed-ligand complexes (1a-2a) [MII(L)2 (bpy)], where L = 2-(4-morpholinobenzylideneamino)phenol), bpy = 2,2′-bipyridine, MII = Cu (1a), and Zn (2a), were assigned an octahedral geometry by analytical and spectral measurements. Gel electrophoresis showed that complex (1a) demonstrated the complete DNA cleavage mediated by H2O2. The overall DNA-binding constants observed from UV-vis, fluorometric, hydrodynamic, and electrochemical titrations were in the following sequence: (1a) > (2a) > (HL), which suggests that the complexes might intercalate DNA, a possibility that is further supported by the biothermodynamic characteristics. The binding constant results of BSA by electronic absorption and fluorometric titration demonstrate that complex (1a) exhibits the highest binding effectiveness among others, which means that all compounds could interact with BSA through a static approach, additionally supported by FRET measurements. Density FunctionalTheory (DFT) and molecular docking calculations were relied on to unveil the electronic structure, reactivity, and interacting capability of all substances with DNA, BSA, and SARS-CoV-2 main protease (Mpro). These observed binding energies fell within the following ranges: −7.7 to −8.6, −7.2 to −10.2, and −6.7 to −8.2 kcal/mol, respectively. The higher reactivity of the complexes compared to free ligand is supported by the Frontier MolecularOrbital (FMO) theory. The in vitro antibacterial, cytotoxic, and radical scavenging characteristics revealed that complex (1a) has the best biological efficacy compared to others. This is encouraged because all experimental findings are closely correlated with the theoretical measurements.

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Section: Methodsmentioning

confidence: 99%

“…S is denoted as binding site size (bp), and K b are estimated from (31) with the help of S � (intercept/4) 1/2 and (K b � 2S (slope/intercept), respectively. Nernst equations are as follows:…”

Section: Förster's Teory-based Fret Computationmentioning

confidence: 99%

Comprehensive Assessment of Biomolecular Interactions of Morpholine‐Based Mixed Ligand Cu(II) and Zn(II) Complexes of 2,2′‐Bipyridine as Potential Anticancer and SARS‐CoV‐2 Agents: A Synergistic Experimental and Structure‐Based Virtual Screening

Sakthikumar

Krause

Isamura

2022

Bioinorganic Chemistry and Applications

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“…The DNA-binding experiment was performed by a UV–visible spectrophotometer by raising the DNA concentration from zero to 50 μM to the given concentration of all samples (50 μM) in Tris-HCl buffer with a pH of 7.4 at 25 °C [ 21 , 22 ].…”

Section: Methodsmentioning

confidence: 99%

An Integrated Analysis of Mechanistic Insights into Biomolecular Interactions and Molecular Dynamics of Bio-Inspired Cu(II) and Zn(II) Complexes towards DNA/BSA/SARS-CoV-2 3CLpro by Molecular Docking-Based Virtual Screening and FRET Detection

2022

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Novel constructed bioactive mixed-ligand complexes (1b) [CuII(L)2(phen)] and (2b) [ZnII(L)2(phen)] {where, L = 2-(4-morpholinobenzylideneamino)phenol), phen = 1,10-phenanthroline} have been structurally analysed by various analytical and spectroscopic techniques, including, magnetic moments, thermogravimetric analysis, and X-ray crystallography. Various analytical and spectral measurements assigned showed that all complexes appear to have an octahedral geometry. Agar gel electrophoresis’s output demonstrated that the Cu(II) complex (1b) had efficient deoxyribonucleic cleavage and complex (2b) demonstrated the partial cleavage accomplished with an oxidation agent, which generates spreadable OH● through the Fenton type mechanism. The DNA binding constants observed from viscosity, UV–Vis spectral, fluorometric, and electrochemical titrations were in the following sequence: (1b) > (2b) > (HL), which suggests that the complexes (1b–2b) might intercalate DNA, a possibility that is supported by the biothermodynamic measurements. In addition, the observed binding constant results of BSA by electronic absorption and fluorometric titrations indicate that complex (1b) revealed the best binding efficacy as compared to complex (2b) and free ligand. Interestingly, all compounds are found to interact with BSA through a static approach, as further attested by FRET detection. The DFT and molecular docking calculations were also performed to realize the electronic structure, reactivity, and binding capability of all test samples with CT-DNA, BSA, and the SARS-CoV-2 3CLPro, which revealed the binding energies were in a range of −8.1 to −8.9, −7.5 to −10.5 and −6.7–−8.8 kcal/mol, respectively. The higher reactivity of the complexes than the free ligand is supported by the FMO theory. Among all the observed data for antioxidant properties against DPPH᛫, ᛫OH, O2−• and NO᛫ free radicals, complex (1a) had the best biological efficacy. The antimicrobial and cytotoxic characteristics of all test compounds have been studied by screening against certain selected microorganisms as well as against A549, HepG2, MCF-7, and NHDF cell lines, respectively. The observed findings revealed that the activity enhances coordination as compared to free ligand via Overtone’s and Tweedy’s chelation mechanisms. This is especially encouraging given that in every case, the experimental findings and theoretical detections were in perfect accord.

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“…Furthermore, the observed values of K b , S, and the ratio of binding constants (K 1+ /K 2+ ) for M 1+ /M 2+ couple systems further confirmed the binding affinity via intercalation. Also, the subsequent equations (24)(25)(26)(27)(28)(29)(30)(31)(32)(33)(34)(35) are supported to determine the above parameters. 88,89 Equation ( 24) is acquired from the modification of the Stern-Volmer equation ( 14) (Table 6).…”

Section: (Please Insert Table 6)mentioning

confidence: 99%

Exploring the antioxidant, antimicrobial, cytotoxic and biothermodynamic properties of novel morpholine derivative bioactive Mn(ii), Co(ii) and Ni(ii) complexes – combined experimental and theoretical measurements towards DNA/BSA/SARS-CoV-2 3CL^Pro

2023

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Synthesis of New Azacrown Ether Schiff-Bases and their Complexes with C₆₀

Cited by 9 publications

References 0 publications

Comprehensive Assessment of Biomolecular Interactions of Morpholine‐Based Mixed Ligand Cu(II) and Zn(II) Complexes of 2,2′‐Bipyridine as Potential Anticancer and SARS‐CoV‐2 Agents: A Synergistic Experimental and Structure‐Based Virtual Screening

Comprehensive Assessment of Biomolecular Interactions of Morpholine‐Based Mixed Ligand Cu(II) and Zn(II) Complexes of 2,2′‐Bipyridine as Potential Anticancer and SARS‐CoV‐2 Agents: A Synergistic Experimental and Structure‐Based Virtual Screening

An Integrated Analysis of Mechanistic Insights into Biomolecular Interactions and Molecular Dynamics of Bio-Inspired Cu(II) and Zn(II) Complexes towards DNA/BSA/SARS-CoV-2 3CLpro by Molecular Docking-Based Virtual Screening and FRET Detection

Exploring the antioxidant, antimicrobial, cytotoxic and biothermodynamic properties of novel morpholine derivative bioactive Mn(ii), Co(ii) and Ni(ii) complexes – combined experimental and theoretical measurements towards DNA/BSA/SARS-CoV-2 3CL^Pro

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Synthesis of New Azacrown Ether Schiff-Bases and their Complexes with C₆₀

Cited by 9 publications

References 0 publications

Comprehensive Assessment of Biomolecular Interactions of Morpholine‐Based Mixed Ligand Cu(II) and Zn(II) Complexes of 2,2′‐Bipyridine as Potential Anticancer and SARS‐CoV‐2 Agents: A Synergistic Experimental and Structure‐Based Virtual Screening

Comprehensive Assessment of Biomolecular Interactions of Morpholine‐Based Mixed Ligand Cu(II) and Zn(II) Complexes of 2,2′‐Bipyridine as Potential Anticancer and SARS‐CoV‐2 Agents: A Synergistic Experimental and Structure‐Based Virtual Screening

An Integrated Analysis of Mechanistic Insights into Biomolecular Interactions and Molecular Dynamics of Bio-Inspired Cu(II) and Zn(II) Complexes towards DNA/BSA/SARS-CoV-2 3CLpro by Molecular Docking-Based Virtual Screening and FRET Detection

Exploring the antioxidant, antimicrobial, cytotoxic and biothermodynamic properties of novel morpholine derivative bioactive Mn(ii), Co(ii) and Ni(ii) complexes – combined experimental and theoretical measurements towards DNA/BSA/SARS-CoV-2 3CLPro

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Exploring the antioxidant, antimicrobial, cytotoxic and biothermodynamic properties of novel morpholine derivative bioactive Mn(ii), Co(ii) and Ni(ii) complexes – combined experimental and theoretical measurements towards DNA/BSA/SARS-CoV-2 3CL^Pro