Design, Spectroscopic Characterization, Electrical Conductivity and Molecular Modelling Studies of Biologically Puissant Co(II) and Ni(II) Complexes of N,N'-bis(furan-2-ylmethyl)benzene-1,2-dicarboxamide

Narasimharao, Katabathini

doi:10.20964/2016.08.43

Cited by 3 publications

(2 citation statements)

References 50 publications

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“…The current design and development of new antiviral agents for opposing COVID-19 is engrossed mainly on reducing the effects of the virus [ 1 , 2 , 3 , 4 , 5 , 6 ]. Thus, it immediately needs to develop new biological pharmacophores blessed with a broad spectrum of activity and less toxicity.…”

Section: Introductionmentioning

confidence: 99%

Development of Metal Complexes for Treatment of Coronaviruses

El‐Lateef

El‐Dabea

Khalaf

et al. 2022

IJMS

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Coronavirus disease (SARS-CoV-2) is a global epidemic. This pandemic, which has been linked to high rates of death, has forced some countries throughout the world to implement complete lockdowns in order to contain the spread of infection. Because of the advent of new coronavirus variants, it is critical to find effective treatments and vaccines to prevent the virus’s rapid spread over the world. In this regard, metal complexes have attained immense interest as antibody modifiers and antiviral therapies, and they have a lot of promise towards SARS-CoV-2 and their suggested mechanisms of action are discussed, i.e., a new series of metal complexes’ medicinal vital role in treatment of specific proteins or SARS-CoV-2 are described. The structures of the obtained metal complexes were fully elucidated by different analytical and spectroscopic techniques also. Molecular docking and pharmacophore studies presented that most of complexes studied influenced good binding affinity to the main protease SARS-CoV-2, which also was attained as from the RCSB pdb (Protein Data Bank) data PDB ID: 6 W41, to expect the action of metal complexes in contradiction of COVID-19. Experimental research is required to determine the pharmacokinetics of most of the complexes analyzed for the treatment of SARS-CoV-2-related disease. Finally, the toxicity of a metal-containing inorganic complex will thus be discussed by its capability to transfer metals which may bind with targeted site.

show abstract

Section: Introductionmentioning

confidence: 99%

Development of Metal Complexes for Treatment of Coronaviruses

El‐Lateef

El‐Dabea

Khalaf

et al. 2022

IJMS

View full text Add to dashboard Cite

show abstract

“…The current design and discovery of new antiviral agents for confronting COVID-19 is engrossed mainly on attenuating the effects of the virus [ 1 , 2 , 3 , 4 , 5 ]. Thus, it has become urgently needful to develop new biochemical pharmacophores endowed with a broad spectrum of activity and less toxicity.…”

Section: Introductionmentioning

confidence: 99%

New 1,2,3-Triazole Scaffold Schiff Bases as Potential Anti-COVID-19: Design, Synthesis, DFT-Molecular Docking, and Cytotoxicity Aspects

et al. 2021

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Schiff bases encompassing a 1,2,3-triazole motif were synthesized using an efficient multi-step synthesis. The formations of targeted Schiff base ligands were confirmed by different spectroscopic techniques (FT-IR, 1H NMR, 13C NMR, and CHN analysis). The spectral data analysis revealed that the newly designed hydrazones exist as a mixture of trans-E and cis-E diastereomers. Densityfunctional theory calculations (DFT) for the Schiff bases showed that the trans-trans form has the lowest energy structure with maximum stability compared to the other possible geometrical isomers that could be present due to the orientation of the amidic NH–C=O group. The energy differences between the trans-trans on one side and syn-syn and syn-trans isomers on the other side were 9.26 and 5.56 kcal/mol, respectively. A quantitative structure-activity relationship investigation was also performed in terms of density functional theory. The binding affinities of the newly synthesized bases are, maybe, attributed to the presence of hydrogen bonds together with many hydrophobic interactions between the ligands and the active amino acid residue of the receptor. The superposition of the inhibitor N3 and an example ligand into the binding pocket of 7BQY is also presented. Further interesting comparative docking analyses were performed. Quantitative structure-activity relationship calculations are presented, illustrating possible inhibitory activity. Further computer-aided cytotoxicity analysis by Drug2Way and PASS online software was carried out for Schiff base ligands against various cancer cell lines. Overall, the results of this study suggest that these Schiff base derivatives may be considered for further investigation as possible therapeutic agents for COVID-19.

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Crystal structure, in silico molecular docking, DFT analysis and ADMET studies of N-(2-methoxy-benzyl)-acetamide

et al. 2022

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In this work, N-(2-methoxy-benzyl)-acetamide (2MBA) was synthesized from an amide derivative and it was characterized by FT-IR and NMR spectroscopy techniques. The crystal structure of 2MBA was also validated via single-crystal X-ray diffraction analysis. Crystal data for C10H13NO2 for 2MBA: Monoclinic, space group P21/n (no. 14), a = 9.1264(6) Å, b = 9.3375(7) Å, c = 11.9385(8) Å, β = 95.745(5)°, V = 1012.26(12) Å3, Z = 4, μ(MoKα) = 0.082 mm-1, Dcalc = 1.176 g/cm3, 5632 reflections measured (5.368° ≤ 2Θ ≤ 51.992°), 1990 unique (Rint = 0.0377, Rsigma = 0.0314) which were used in all calculations. The final R1 was 0.0583 (I > 2σ(I)) and wR2 was 0.1444 (all data). The intermolecular interactions in 2MBA were theoretically examined by Hirshfeld surface analysis and 2D fingerprint plots. Moreover, the HOMO and LUMO energy gaps of 2MBA was calculated by DFT calculation with the B3LYP/6-311G++(d,p) method. The electron-withdrawing and donating sites of the 2MBA were confirmed via molecular electrostatic potential surface analysis. The present study discusses the title compound not only highlighted the crystallographic data but also revealed good molecular interactions together with an anticancer drug target, which is a targeting PARP protein, which was an important drug target in the treatment of breast cancer.

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Design, Spectroscopic Characterization, Electrical Conductivity and Molecular Modelling Studies of Biologically Puissant Co(II) and Ni(II) Complexes of N,N'-bis(furan-2-ylmethyl)benzene-1,2-dicarboxamide

Cited by 3 publications

References 50 publications

Development of Metal Complexes for Treatment of Coronaviruses

Development of Metal Complexes for Treatment of Coronaviruses

New 1,2,3-Triazole Scaffold Schiff Bases as Potential Anti-COVID-19: Design, Synthesis, DFT-Molecular Docking, and Cytotoxicity Aspects

Crystal structure, in silico molecular docking, DFT analysis and ADMET studies of N-(2-methoxy-benzyl)-acetamide

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