Green synthesis, biological and molecular docking of some novel sulfonamide thiadiazole derivatives as potential insecticidal against Spodoptera littoralis

Scientific Reports, Journal Year: 2023, Volume and Issue: 13(1)

Published: Nov. 6, 2023

Abstract Although crop plants provide the majority of human food, pests and insects frequently cause huge economic losses. In order to develop innovative insecticidal compounds with low toxicity a positive environmental impact, we developed new N -(4-sulfamoylphenyl)-1,3,4-thiadiazole-2-carboxamide derivatives ( 2–12 ). With use spectroscopic techniques elemental data, chemical structure these was meticulously clarified. The toxicological biological effects synthesized compound cotton leafworm Spodoptera littoralis (Boisduval, 1833) under laboratory conditions were also investigated. Regarding determined LC 50 values, 3, 7, 8 , 10 showed most potent toxic effect values 29.60, 30.06, 27.65 29.01 ppm, respectively. A molecular docking investigation twelve synthetic (from 2 12 ) performed against AChE (Acetylcholinesterase). There wide range binding affinities shown by compounds. This work suggests that substances may have inhibitory properties, it be possible further explore them in process creating pesticides target AChE.

Language: Английский

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Antibacterial, antifungal, anti‐inflammatory evaluation, molecular docking, and density functional theory exploration of 2‐(1H‐benzimidazol‐2‐yl)guanidine mixed‐ligand complexes: Synthesis and characterization

Applied Organometallic Chemistry, Journal Year: 2023, Volume and Issue: 38(1)

Published: Nov. 1, 2023

The aim of the present framework is to synthesize and characterize new cobalt(II) (C1), nickel(II) (C2), copper(II) (C3) mixed‐ligand complexes incorporating bioactive 8‐hydroxyquinoline moiety, with synthesized 2‐(1 H ‐benzimidazol‐2‐yl)guanidine (BG) ligand, for investigating their antibacterial, antifungal, anti‐inflammatory potential. metal structure had been elucidated by use a wide range methods, including elemental analysis, Fourier transform infrared (FT‐IR), mass spectra, UV–vis magnetic susceptibility, thermogravimetric (TG) molar ratio technique stoichiometry analysis. resulted were found have octahedral structures in M:BG:Qu as 1:1:2. Density functional theory (DFT) used determine optimal molecular quantum chemical properties each material. After that, we looked into complexes' antibacterial testing them vitro. disc diffusion test showed that far more potent against bacteria/fungi than original ligands. egg albumin denaturation candidates free ligands comparable standard reference. Molecular docking analysis 5JQ9, 6CLV, cyclooxygenase‐2 (COX‐2; 5IKT) confirmed bioactivity behavior complexes. C3 has greatest binding affinity among tested. These findings proposed could form basis future antibiotics candidates. Finally, vitro activities reviewed relation DFT data.

Language: Английский

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New iron(III), cobalt(II), nickel(II), copper(II), zinc(II) mixed-ligand complexes: Synthesis, structural, DFT, molecular docking and antimicrobial analysis

Bulletin of the Chemical Society of Ethiopia, Journal Year: 2023, Volume and Issue: 38(1), P. 147 - 166

Published: Nov. 29, 2023

The present framework has as its goal the design and synthesis characterization of new mononuclear 1:1:1 (M:L:Q) mixed-ligand complexes, including FeLQ, CoLQ, NiLQ, CuLQ, ZnLQ. "L," is 4-[(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)hydrazono]methylphenyl 4-methylbenzenesulfonate, while "Q," 8-hydroxy quinoline. According to findings, L Q ligands each play role a neutral bi-dentate NN monobasic ON ligand, respectively. findings demonstrated an octahedral shape. density functional theory (DFT) technique was employed, quantum chemical descriptors were assessed, optimize molecular structure compounds. An in vitro investigation carried out investigate antibacterial antifungal activities activity metal complexes potential candidates for use antibiotics antifungals much greater than that their free ligands. in-silico inhibition 1fj4 protein investigated using docking. ZnLQ complex one inhibited with greatest degree success. fact this case lends credence notion these compounds have function launchpads development classes antibiotics. KEY WORDS: Metal Schiff-base, Antimicrobial, DFT, Molecular docking Bull. Chem. Soc. Ethiop. 2024, 38(1), 147-166. DOI: https://dx.doi.org/10.4314/bcse.v38i1.12

Language: Английский

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Three Co(II), Ni(II) and Cu(II) Schiff base complexes incorporating 2-[(4-{[(4-methylphenyl)sulfonothioyl]oxy}phenyl)methylene] amino}benzoic acid: Synthesis, structural, dft, biological and molecular docking investigation

Bulletin of the Chemical Society of Ethiopia, Journal Year: 2024, Volume and Issue: 38(2), P. 325 - 346

Published: Jan. 23, 2024

New 2-[(4-[(4-methylphenyl)sulfonothioyl)methylene]aminobenzoic acid ligand-Co(II), Ni(II), and Cu(II) complexes are synthesized characterized in this article. Elemental analysis, mass spectroscopy, conductivity tests, magnetic susceptibility, Fourier transform infrared thermogravimetric electronic absorption density functional theory calculations were used to determine the coordination mode, geometry of compounds. The Schiff-base ligand was shown be mono-negatively charged coordinate metal ions a bi-dentate mode through azomethine nitrogen (-CH=N-) carboxylic Oxygen (-COOH). Density (DFT) performed addition experimental data assess most probable structures complexes. In addition, biological activities these compounds evaluated by vitro antibacterial antifungal assays. These novel Co(II), active against wide variety microorganisms, including Gram-positive Gram-negative bacteria, as well fungi. Following that, molecular docking analyze complexes' interactions with bacterial proteins, validating therapeutic potential metal-containing compounds. KEY WORDS: Metal complexes, Schiff-base, DFT, Antibacterial, Antifungal, Molecular docking Bull. Chem. Soc. Ethiop. 2024, 38(2), 325-346. DOI: https://dx.doi.org/10.4314/bcse.v38i2.5

Language: Английский

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Innovation, structural inspection for new mixed complexes: DNA binding, biomedical applications and molecular docking approaches

Journal of Taibah University for Science, Journal Year: 2024, Volume and Issue: 18(1)

Published: May 12, 2024

2-Guanidinobenzimidazole (BIG) and Imidiazole (I) ligands were utilized to synthesize Cu(II), VO(II), Ag(I), Pd(II) as mixed ligand complexes. All studied molecules characterized through various spectral, analytical computational studies find out their chemical structure. TGA was applied identify the occurrence of H2O besides mono-nuclear property isolated These complexes proved DFT study confirm coordinating site that proposed displays optimal three-dimensional structures compounds. The binding affinity tested with CT-DNA has been agarose gel, electronic spectroscopy viscosity measurements. Furthermore, might bind electrostatically exterior contact, replacement, intercalation groove surface good affinity. In-vitro anti-bacterial, anti-fungi, cytotoxic antioxidant activities are performed for all MOE-docking simulation results indicate promising inhibitory features BIGIPd complexes, in agreement in-vitro results.

Language: Английский

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Designing, Characterization, DFT, Biological Effectiveness, and Molecular Docking Analysis of Novel Fe(III), Co(II), and Cu(II) Complexes Based on 4-Hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione

ACS Omega, Journal Year: 2024, Volume and Issue: 9(6), P. 6466 - 6481

Published: Feb. 1, 2024

The main target of the current framework is designing and synthesizing novel iron(III), cobalt(II), cupper(II) complex compounds emanating from bioactive nucleus, 4-hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione ligand, to enhance comprehension as potential antibacterial, antifungal, antioxidant alternatives by means using DFT calculations molecular docking investigation. Thus, new complexes had been synthesized characterized various analytical techniques, including elemental analysis, infrared spectroscopy, mass spectrometry, UV conductivity, magnetic testing, well thermal analysis. ligand exhibits monobasic bidentate OO donor properties toward metal core, shown its spectroscopic characteristics. use analysis techniques allows for identification characterization water molecules present inside complexes, determination their distribution patterns. structures free have verified through density functional theory (DFT) simulations. These simulations also provide a valuable understanding quantum chemical characteristics associated with these structures. In vitro experiments were conducted evaluate antioxidant, antifungal corresponding compounds. DATA revealed that heightened biological efficacy related unbound ligand. Furthermore, was done understand interactions between studied proteins derived Escherichia coli (pdb ID: 2vf5), Aspergillus flavus 3cku), humans 5IJT), which are considered be significant in drug design. Lastly, correlation efficacies data analyzed.

Language: Английский

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Designing, DFT, biological, & molecular docking analysis of new Iron(III) & copper(II) complexes incorporating 1-{[-(2-Hydroxyphenyl)methylene]amino}−5,5-diphenylimidazolidine-2,4-dione (PHNS)

Computational Biology and Chemistry, Journal Year: 2024, Volume and Issue: 109, P. 108031 - 108031

Published: Feb. 13, 2024

Language: Английский

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Design, Characterization, and DFT Exploration of New Mononuclear Fe(III) and Co(II) Complexes Based on Isatin-hydrazone Derivative: Anti-inflammatory Profiling and Molecular Docking Insights

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1319, P. 139494 - 139494

Published: July 29, 2024

Language: Английский

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Synthesis, characterization, DFT, biological activity evaluation, and molecular docking analysis of new 8-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid based complexes

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1300, P. 137175 - 137175

Published: Nov. 28, 2023

Language: Английский

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An efficient eco-friendly, simple, and green synthesis of some new spiro-N-(4-sulfamoyl-phenyl)-1,3,4-thiadiazole-2-carboxamide derivatives as potential inhibitors of SARS-CoV-2 proteases: drug-likeness, pharmacophore, molecular docking, and DFT exploration

Molecular Diversity, Journal Year: 2023, Volume and Issue: 28(1), P. 249 - 270

Published: Nov. 9, 2023

Abstract Introduction The coronavirus disease 2019 (COVID-19) pandemic has caused a global health crisis. severe acute respiratory syndrome 2 (SARS-CoV-2) is highly contagious virus that can cause illness. There no specific treatment for COVID-19, and the development of new drugs urgently needed. Problem statement SARS-CoV-2 main protease (M pro ) enzyme critical viral plays vital role in replication. inhibition M be an effective strategy developing COVID-19 drugs. Methodology An efficient operationally simple convenient green synthesis method had been done towards series novel spiro- N -(4-sulfamoylphenyl)-2-carboxamide derivatives, ethanol at room temperature conditions, up to 90% yield. molecular structures synthesized compounds were verified using spectroscopic methods.The title subjected silico analysis, including Lipinski’s rule ADMET prediction, addition pharmacophore modeling docking against active site target (6LU7). Furthermore, both top-ranked (5 6) standard Nirmatrelvir DFT analysis. Findings exhibited good binding affinity Mpro enzyme, with energy scores ranging from − 7.33 kcal/mol (compound 6 7.22kcal/mol 5 6.54 (compounds 8 9 ). ( lower HOMO–LUMO difference (ΔE) than drug Nirmatrelvir. This highlights potential relevance charge transfer level. Recommendation These findings suggest spiro-N-(4-sulfamoylphenyl)-2-carboxamide derivatives could candidates development. To confirm these drugs' antiviral efficacy vivo, more research required. With very little possibility failure, this proven aid search pandemic's desperately needed medications. Graphical abstract

Language: Английский

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