3‐Amino‐thiophene‐2‐carbohydrazide Derivatives as Anti Colon Cancer Agents: Synthesis, Characterization, In‐Silico and In‐Vitro Biological Activity Studies

Şenol, Halil; Çakır, Furkan

doi:10.1002/slct.202302448

Cited by 15 publications

(2 citation statements)

References 39 publications

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“…Following optimization, the complex was introduced into the Desmond molecular dynamics module, and a simulation of the system was executed for a duration of 30 nanoseconds under constant temperature (300 K) and pressure (1 bar) conditions, utilizing default parameters. The simulation employed a time step of 2.5 picoseconds and the RESPA integrator [64,65] …”

Section: Methodsmentioning

confidence: 99%

4‐Furfuryloxymethyl‐1,2,3‐triazol‐1‐yl‐acetohydrazide Hybrids as Cholinesterase and Carbonic Anhydrase Inhibitors: Synthesis, Characterization and Comprehensive Biological Activity Studies

Şenol

2024

ChemistrySelect

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This study focused on the synthesis and evaluation of the biological activity of ten novel acetohydrazide hybrid derivatives, having furfuryloxy‐1,2,3‐triazole ring. All the target compounds were tested in vitro and in silico for their inhibitory potential against key enzymes: hAChE, hBChE, hCAI, and hCAII, all involved in significant physiological processes. Remarkably, two compounds, namely (E)‐2‐(4‐((furan‐2‐ylmethoxy)methyl)‐1H‐1,2,3‐triazol‐1‐yl)‐N′‐(4‐hydroxy‐3‐methoxybenzylidene)acetohydrazide (9) and (E)‐N′‐(4‐chlorobenzylidene)‐2‐(4‐((furan‐2‐ylmethoxy)methyl)‐1H‐1,2,3‐triazol‐1‐yl)acetohydrazide (11), exhibited strong inhibitory activity. Compound 9 emerged as the top‐performing inhibitor for both hAChE (IC50 of 0.23 μM) and hBChE (IC50 of 0.74 μM). Additionally, compounds 9 and 11 displayed potent inhibitory effects on hCAI and hCAII, with IC50 values of 0.18 μM and 0.15 μM, respectively. Furthermore, in silico studies provided valuable insights into the interaction mechanisms and stability of the ligand‐protein complexes. Compound 9 demonstrated strong binding scores of −12.063 kcal/mol for hAChE and −9.359 kcal/mol for hBChE, while Compound 11 exhibited substantial scores of −7.040 kcal/mol for hCAI and −8.216 kcal/mol for hCAII. In conclusion, they stand out as promising inhibitors of hAChE, hBChE, hCAI and hCAII enzymes. Their inhibitory activity, supported by low IC50 values, indicated their potential to inhibit enzymes associated with neurological and metabolic processes.

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Section: Methodsmentioning

confidence: 99%

4‐Furfuryloxymethyl‐1,2,3‐triazol‐1‐yl‐acetohydrazide Hybrids as Cholinesterase and Carbonic Anhydrase Inhibitors: Synthesis, Characterization and Comprehensive Biological Activity Studies

Şenol

2024

ChemistrySelect

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“…The methods previously published by our research group were used to perform molecular docking validations. 53 4.5. Formation of Micelles.…”

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confidence: 99%

Synthesis of Sorafenib−Ruthenium Complexes, Investigation of Biological Activities and Applications in Drug Delivery Systems as an Anticancer Agent

Zengin Kurt,

Öztürk Civelek,

Çakmak

et al. 2024

J. Med. Chem.

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Sorafenib, a multiple kinase inhibitor, is widely used as a first-line treatment for hepatocellular carcinoma. However, there is a need for more effective alternatives when sorafenib proves insufficient. In this study, we aimed to design a structure that surpasses sorafenib's efficacy, leading us to synthesize sorafenib− ruthenium complexes for the first time and investigate their properties. Our results indicate that the sorafenib−ruthenium complexes exhibit superior epidermal growth factor receptor (EGFR) inhibition compared to sorafenib alone. Interestingly, among these complexes, Ru3S demonstrated high activity against various cancer cell lines including sorafenib-resistant HepG2 cells while exhibiting significantly lower cytotoxicity than sorafenib in healthy cell lines. Further evaluation of cell cycle, cell apoptosis, and antiangiogenic effects, molecular docking, and molecular dynamics studies revealed that Ru3S holds great potential as a drug candidate. Additionally, when free Ru3S was encapsulated into polymeric micelles M1, enhanced cytotoxicity on HepG2 cells was observed. Collectively, these findings position Ru3S as a promising candidate for EGFR inhibition and warrant further exploration for drug development purposes.

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LC–MS and GC‐MS Analyses on Green Algae Penicillus Capitatus: Cytotoxic, Antimicrobial and Anticholinesterase Activity Screening Enhanced by Molecular Docking & Dynamics and ADME Studies

Toraman,

Atasoy,

Şenol

et al. 2024

Chemistry & Biodiversity

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In this comprehensive screening study, the chemical composition, and cytotoxic, antimicrobial, and anticholinergic activities of the green algae Penicillus capitatus, collected from Antalya‐Türkiye, were determined as in vitro and in silico. GC‐MS analysis of the hexane extract revealed a high content of fatty acids, with hexadecanoic acid constituting half of the total fatty acid content. LC‐HRMS analysis of the DCM:MeOH extract identified ascorbic acid as the most abundant compound, followed by (‐)‐epigallocatechin and salicylic acid. The DCM:MeOH extract exhibited potent cytotoxicity against MDA‐MB‐231 and MCF7 breast cancer cell lines, outperforming doxorubicin with lower IC50 values and a higher selectivity index. Additionally, the extract demonstrated significant antimicrobial activity against Staphylococcus aureus, Escherichia coli, and Candida albicans, along with selective inhibition of acetylcholinesterase (hAChE) over butyrylcholinesterase (hBChE). Molecular docking and dynamics studies revealed that apigenin‐7‐O‐glucoside and epigallocatechin form stable interactions with estrogen receptor alpha (ERα) and hAChE, suggesting their potential as inhibitors. In silico ADME studies indicated favorable pharmacokinetic profiles for the detected compounds, supporting their potential as drug candidates. The promising cytotoxic activity of the P. capitatus extracts, coupled with significant antimicrobial properties and selective hAChE inhibition, highlights their therapeutic potential for breast cancer treatment, infection management, and neurodegenerative disease intervention.

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3‐Amino‐thiophene‐2‐carbohydrazide Derivatives as Anti Colon Cancer Agents: Synthesis, Characterization, In‐Silico and In‐Vitro Biological Activity Studies

Cited by 15 publications

References 39 publications

4‐Furfuryloxymethyl‐1,2,3‐triazol‐1‐yl‐acetohydrazide Hybrids as Cholinesterase and Carbonic Anhydrase Inhibitors: Synthesis, Characterization and Comprehensive Biological Activity Studies

4‐Furfuryloxymethyl‐1,2,3‐triazol‐1‐yl‐acetohydrazide Hybrids as Cholinesterase and Carbonic Anhydrase Inhibitors: Synthesis, Characterization and Comprehensive Biological Activity Studies

Synthesis of Sorafenib−Ruthenium Complexes, Investigation of Biological Activities and Applications in Drug Delivery Systems as an Anticancer Agent

LC–MS and GC‐MS Analyses on Green Algae Penicillus Capitatus: Cytotoxic, Antimicrobial and Anticholinesterase Activity Screening Enhanced by Molecular Docking & Dynamics and ADME Studies

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