New N,N'-bis(thioamido)thiocarbohydrazones and carbohydrazones: synthesis, structure characterization, antioxidant activity, corrosion inhibitors and DFT studies

Çavuş, M. Serdar; Yakan, Hasan; Özorak, Cihan; Muğlu, Halit; Bakır, Temelkan

doi:10.1007/s11164-022-04659-z

Cited by 15 publications

(7 citation statements)

References 62 publications

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“…The frequency values of these molecules were in agreement with those reported for similar compounds. 40–44…”

Section: Resultsmentioning

confidence: 99%

Novel asymmetric biscarbothioamides as Alzheimer's disease associated cholinesterase inhibitors: synthesis, biological activity, and molecular docking studies

Muğlu,

Yakan,

Erdoğan

et al. 2024

New J. Chem.

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“…The frequency values of these molecules were in agreement with those reported for similar compounds. 40–44…”

Section: Resultsmentioning

confidence: 99%

Novel asymmetric biscarbothioamides as Alzheimer's disease associated cholinesterase inhibitors: synthesis, biological activity, and molecular docking studies

Muğlu,

Yakan,

Erdoğan

et al. 2024

New J. Chem.

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“…2,2′‐Carbonylbis( N ‐phenylhydrazinecarbothioamide) ( 3n ): White solid; Yield: 82%; m.p: 209–211°C (reported; 211–212°C [ 23 ] ); FT‐IR (KBr) ʋ max (cm −1 ): 3348, 3323, 3132 (N–H), 1659 (C═O), 1204 (C═S); 1 H‐NMR (600 MHz, DMSO‐ d 6 ) δ (ppm): 9.51 (4H, s), 8.92 (2H, s), 7.50 (4H, t, J = 7.9), 7.36–7.29 (4H, m), 7.19–7.12 (2H, m); 13 C‐NMR (150 MHz, DMSO‐ d 6 ) δ (ppm): 181.2, 159.2, 156.6, 139.0, 128.1, 125.1; MS (EI) m/z 360.08 (M + ); Anal. Calcd.…”

Section: Methodsmentioning

confidence: 99%

“…In a similar vein, a new series of urea analog known as carbonylbis(hydrazine-1carbothioamide has been introduced. This addition prompted an exploration into the properties of this compound, which unveiled its antioxidant [23] and antibacterial activities. [24] Drawing from the resemblance of this newfound compound to urea and its analogs, a decision was made to subject it to screening as a potential α-glucosidase inhibitor.…”

Section: Introductionmentioning

confidence: 99%

Carbonylbis(hydrazine‐1‐carbothioamide) derivatives as a new class of α‐glucosidase inhibitors and their mechanistic insights via molecular docking and dynamic simulations

Naseem,

Fatima,

Ullah

et al. 2023

Archiv der Pharmazie

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In the past, efforts have been made to find a cure for diabetes, mainly evaluating new classes of compounds to explore their potency. In this study, we present the synthesis and evaluation of carbonylbis(hydrazine‐1‐carbothioamide) derivatives as potential α‐glucosidase inhibitors, employing both in vivo and in silico investigations. The in vitro experiments revealed that all tested compounds were significantly potent for α‐glucosidase inhibition, with the lead compound 3a displaying approximately 80 times higher activity than acarbose. To delve deeper, in silico induced fit docking, pharmacokinetics, and molecular dynamics studies were conducted. Significantly, compound 3a exhibited a docking score of −7.87 kcal/mol, surpassing acarbose, which had a docking score of −6.59 kcal/mol. The in silico ADMET indicated that most of the synthesized compounds have properties conducive to drug development. Molecular dynamics analysis demonstrated that, when the ligand 3a was coupled with the target 3TOP, Cα‐RMSD backbone RMSD values below 2.4 Å and “Lig_fit_Prot” values below 2.7 Å were observed. QSAR analysis demonstrates that the “fOC8A” descriptor positively correlates with α‐glucosidase inhibition activity, while “lipoplus_AbSA” positively contributes and “notringC_notringO_8B” negatively contributes to this activity.

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“…Schiff bases exhibit many advantageous biological activities and therapeutic effects. The properties of this substance include antibacterial [5], antimicrobial [6], anti-inflammatory [7], antiviral [8], antioxidant [9], anti-HIV [10], cytotoxic [11], antifungal [12], antituberculosis [13], anticancer [14], anthelmintic [15], antiglycation [16], antidepressant [17], and corrosion inhibition [18]. Phthalaldehyde (OPA) has many uses in the field of Schiff base production and investigation [19].…”

Section: Introductionmentioning

confidence: 99%

The Investigation of the Synthesis, Characterization, Molecular Docking, and Pharmacokinetic Properties of New Thiocarbohydrazones Based on Schiff Bases

Turkoz Karakullukcu

2024

Preprint

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Ten new Schiff bases, including thiocarbohydrazone derivatives (1–10), were synthesized using an efficient, uncomplicated, and environmentally friendly approach using the reaction of alkyl-substituted aldehydes. The thiocarbohydrazones that were obtained were derived from o-phthalaldehyde. The chemical structures of the compounds were identified by the utilization of UV-Vis spectroscopy, Fourier transform infrared (FT-IR), 1H nuclear magnetic resonance (1H NMR), 13C nuclear magnetic resonance (13C NMR), and elemental analysis methods. The thermal stability of thiocarbohydrazones was examined using thermogravimetric analysis (TGA-DSC). Investigations were conducted on urease inhibition tests, pharmacokinetic property research, and molecular docking. The collection of samples with the urease enzyme revealed significant molecular docking findings, with MolDock scores ranging from -153 to -189. The compounds have the potential to be effective drug candidates for treating certain diseases, as indicated by the consistent results of molecular docking, urease inhibition tests, and pharmacokinetic characteristics investigations.

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New N,N'-bis(thioamido)thiocarbohydrazones and carbohydrazones: synthesis, structure characterization, antioxidant activity, corrosion inhibitors and DFT studies

Cited by 15 publications

References 62 publications

Novel asymmetric biscarbothioamides as Alzheimer's disease associated cholinesterase inhibitors: synthesis, biological activity, and molecular docking studies

Novel asymmetric biscarbothioamides as Alzheimer's disease associated cholinesterase inhibitors: synthesis, biological activity, and molecular docking studies

Carbonylbis(hydrazine‐1‐carbothioamide) derivatives as a new class of α‐glucosidase inhibitors and their mechanistic insights via molecular docking and dynamic simulations

The Investigation of the Synthesis, Characterization, Molecular Docking, and Pharmacokinetic Properties of New Thiocarbohydrazones Based on Schiff Bases

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