Design, synthesis, in vitro biological assessment and in silico molecular modeling study of thiazole-thiazolidinone derivatives as potent anti-cancer agents

Results in Chemistry, Год журнала: 2024, Номер 7, С. 101507 - 101507

Опубликована: Янв. 1, 2024

The current study addressed the synthesis of thiazole-based thiazolidinone derivatives (1–18) using stepwise reaction processes, and their structure was confirmed various characterization techniques such as 1HNMR, 13CNMR, HREI-MS. Furthermore, biological features these analogues anti-cancer drugs against human cancer cell lines (HCC78 H3122) were identified. Their inhibitory potentials determined half-maximal concentration (MIC50) in presence standard Tetrandrineb (IC50 = 10.70 ± 0.30 µM), respectively. Structure activity relationship (SAR) established for all synthesized scaffolds compared with standard, which 1 5.20 0.40 2 4.10 0.20 3 6.30 4 8.90 0.10 6 8.10 7 8.70 8 3.90 9 2.10 10 3.30 µM) 16 exhibited most influential activity. These compounds subsequently examined molecular docking experiments, evaluate binding interactions ligands enzyme active sites.

Язык: Английский

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Novel carbazole-oxadiazole derivatives as anti-α-glucosidase and anti-α-amylase agents: Design, synthesis, molecular docking, and biological evaluation

European Journal of Medicinal Chemistry, Год журнала: 2024, Номер 275, С. 116600 - 116600

Опубликована: Июнь 15, 2024

Язык: Английский

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Synthesis of oxadiazole derivatives: Anti-bacterial, DNA binding and in silico molecular modelling approaches

Journal of Molecular Structure, Год журнала: 2024, Номер 1318, С. 139350 - 139350

Опубликована: Июль 18, 2024

Язык: Английский

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A combined in vitro and in silico approach of thiadiazole based Schiff base derivatives as multipotent inhibitor: Synthesis, spectral analysis, antidiabetic and antimicrobial activity

Results in Chemistry, Год журнала: 2024, Номер 9, С. 101671 - 101671

Опубликована: Июль 1, 2024

We have developed new thiadiazole-containing Schiff base derivatives and examined their ability to inhibit α-amylase α-glucosidase. Among the members of series, analogue 1 showed excellent inhibitory potential (IC50 = 1.60 ± 0.20 2.40 0.10 µM for α-glucosidase) as compare standard Acarbose 5.30 6.10 µM). Trifluoromethyl substituted analogue-1 best properties because hydrogen bond formation. Analogue 3 9 were also found potent against target enzymes. All compounds investigated antibacterial antifungal activity. 1, exhibited bacterial inhibition 42.3 %, 40.1 38.2 36.5 respectively in contrast streptomycin (44 %). 4 anti-fungal potency 43.4, 31.9 34.3 compared terinafine (50.6675 Scaffolds (1–12) analyzed through HREI-mass spectrometry, 13C NMR, 1H NMR. The functioning active interacting residues enzymes was determined by molecular docking (MD), it that thiadiazole bearing could be considered suitable anti-diabetic drugs. ADMET DFT analysis performed determine stability, drug electronic (electrophilic, nucleophilic, HOMO, LUMO) synthesized compounds.

Язык: Английский

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Synthesis, α-Glucosidase, α-Amylase, and Aldol Reductase Inhibitory Activity with Molecular Docking Study of Novel Imidazo[1,2-a]pyridine Derivatives

ACS Omega, Год журнала: 2024, Номер 9(42), С. 42905 - 42914

Опубликована: Окт. 11, 2024

Inhibition ofaldose reductase (AR), α-glycosidase (α-GLY), and α-amylase (α-AMY) are some of the essential targets in diabetes mellitus (DM). Here, a series imidazo[1,2-

Язык: Английский

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Identification of novel benzothiazole–thiadiazole-based thiazolidinone derivative: in vitro and in silico approaches to develop promising anti-Alzheimer’s agents

Future Medicinal Chemistry, Год журнала: 2024, Номер 16(16), С. 1601 - 1613

Опубликована: Июнь 28, 2024

The present study describes benzothiazole derived thiazolidinone based thiadiazole derivatives (

Язык: Английский

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Investigating the Efficacy of Naphthalene-Thiazole Hybrid hydrazones as α-Glucosidase Inhibitors

Journal of Molecular Structure, Год журнала: 2024, Номер 1322, С. 140288 - 140288

Опубликована: Окт. 6, 2024

Язык: Английский

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Biological Characterization of One Oxadiazole Derivative (5(4‐Hydroxyphenyl)‐2‐(N‐Phenyl Amino)‐1,3,4‐Oxadiazole): In Vitro, In Silico, and Network Pharmacological Approaches

Chemical Biology & Drug Design, Год журнала: 2025, Номер 105(1)

Опубликована: Янв. 1, 2025

ABSTRACT Oxadiazole compounds are of great interest because they have a range biological activities ranging from antioxidants to anticancer agents. Against this background, we wanted demonstrate the antioxidant, enzyme inhibitory, and effects 5(4‐hydroxyphenyl)‐2‐(N‐phenylamino)‐1,3,4‐oxadiazole (Hppo). Antioxidant abilities were measured through free radical scavenging reducing power tests. Enzyme inhibitory studied by cholinesterases, tyrosinase, amylase, glucosidase. The effect was tested on pancreatic cancer cell lines (PANC‐1, CRL‐169) HEK293 lines. compound showed significant antioxidant activity (particularly in CUPRAC (cupric acid‐reducing capacity) assay) properties glucosidase inhibition). In test, strong with apoptotic signaling pathways. These results confirmed molecular modeling bioinformatics tools. Thus, our findings can provide novel versatile for development multidirectional drugs pharmaceutical industry.

Язык: Английский

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Synthesis and Anti-acute Myeloid Leukemia Activity of Cyclopropane-1,1-diamide Derivatives Containing Imidazo[1,2-a]pyridine

Chinese Journal of Organic Chemistry, Год журнала: 2025, Номер 45(1), С. 286 - 286

Опубликована: Янв. 1, 2025

Язык: Английский

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Insight into in vitro thymidine phosphorylase and in silico molecular docking studies: identification of hybrid thiazole bearing Schiff base derivatives

Zeitschrift für Naturforschung C, Год журнала: 2025, Номер unknown

Опубликована: Фев. 5, 2025

Abstract In pursuit of effective thymidine phosphorylase inhibitors, a series hybrid analogs thiazole-hydrazone derivatives (1–15) were synthesized and evaluated for their enzyme inhibitory potential using 7-deazaxanthine as positive control. The goal was to determine these derivatives’ effectiveness in suppressing activity, target relevant antitumor strategies due the enzyme’s role angiogenesis tumor growth. Biological evaluations indicated that all displayed significant moderate with IC 50 values between 3.93 ± 0.90 25.75 4.30 µM. Particularly, compounds 12, 9, 28 exhibited superior potency, 0.90, 4.10 1.10, 4.50 1.10 µM, respectively, surpassing standard inhibitor (IC = 16.8 2.20 µM). Additionally, molecular docking studies performed elucidate binding interactions active site phosphorylase. results aligned well experimental data, revealing favorable conformations support observed activities, particularly most potent compounds. These findings underscore promise suggesting targeted structural modifications could further enhance activity. Further investigations, including vivo studies, are warranted explore applications anticancer therapies. This study highlights valuable understanding structure–activity relationship (SAR) derivatives, emphasizing advancing inhibition therapeutic purposes.

Язык: Английский

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