Development and Biological Assessment of Thiazole-Based Pyridines for Targeted Therapy in Lung Cancer DOI Creative Commons
Demokrat Nuha, Sam Dawbaa, Asaf Evrim Evren

и другие.

ACS Omega, Год журнала: 2025, Номер unknown

Опубликована: Апрель 23, 2025

The study aims to synthesize, characterize, and evaluate a series of novel compounds for their potential anticancer activity targeting the A549 lung cancer cell line. hydrazonothiazole-based pyridine (2a-2o) were characterized through melting point analysis, 1H NMR, 13C high-resolution mass spectrometry (HRMS). Their physicochemical properties evaluated using in silico tools, all found comply with Lipinski's drug-likeness rule, suggesting favorable drug-like characteristics. Biological studies revealed that synthesized exhibited potent cytotoxicity against line, several showing greater efficacy than standard drug, cisplatin. Selectivity indices also calculated, revealing 2b, 2c, 2f, 2m enhanced selectivity cells relative healthy cells. Mechanistic flow cytometry demonstrated these induced apoptosis, compound demonstrating highest apoptotic activity. Mitochondrial membrane assay caspase-3 activation confirmed involvement mitochondrial pathways apoptosis induction. Furthermore, MMP-9 enzyme inhibition assays identified 2f as most effective inhibitor, molecular docking dynamics simulation confirming its strong binding interactions key residues enzyme's active site. Overall, this suggests compounds, particularly 2m, hold promise agents further development optimization treatment cancer.

Язык: Английский

Thiazole derivatives: prospectives and biological applications DOI
Usama Fathy

Journal of Sulfur Chemistry, Год журнала: 2024, Номер 45(5), С. 786 - 828

Опубликована: Апрель 24, 2024

Thiazole derivatives have long been a hot topic in pharmaceutical research and remain among the greatest active fields heterocyclic chemistry. derivatives, as one of potentially favored structure, extensively desirable by industrial medicinal researchers gained significant success previous decades due to their various biological activities, such anticancer, antibacterial, antifungal, anti-HIV, antiulcer, anti-inflammatory activity. In addition, many thiazole drugs are well-known pharmaceuticals on market.

Язык: Английский

Процитировано

6
Synthesis, Anti-Inflammatory Activity, Inverse Molecular Docking, and Acid Dissociation Constants of New Naphthoquinone-Thiazole Hybrids DOI
Çağla Efeoğlu,

Sena Taskin,

Özge Selcuk

и другие.

Bioorganic & Medicinal Chemistry, Год журнала: 2023, Номер 95, С. 117510 - 117510

Опубликована: Ноя. 1, 2023

Язык: Английский

Процитировано

13
1,2,3‐Triazole Derivatives as an Emerging Scaffold for Antifungal Drug Development against Candida albicans: A Comprehensive Review DOI
Atamjit Singh, Karanvir Singh, Aman Sharma

и другие.

Chemistry & Biodiversity, Год журнала: 2023, Номер 20(5)

Опубликована: Апрель 5, 2023

Abstract Candida infections are most prominent among fungal majorly target immunocompromised and hospitalized patients cause significant morbidity mortality. albicans is the notorious prevalent all pathogenic strains. Its emerging resistance toward available antifungal agents making it hard to tackle as global healthcare emergency. Simultaneously, 1,2,3‐triazole nucleus a privileged scaffold that gaining importance in drug development due being bioactive linker isostere of triazole based class core 1,2,4‐triazole. Numerous reports have been updated scientific literature last few decades related utilization against . Present review will shed light on various preclinical studies focused derivatives targeting along with brief highlight clinical trials newly approved drugs. Structure‐activity relationship has precisely discussed for each architect future perspective help medicinal chemists design potent tackling derived from

Язык: Английский

Процитировано

12
2-Amino Thiazole Derivatives as Prospective Aurora Kinase Inhibitors against Breast Cancer: QSAR, ADMET Prediction, Molecular Docking, and Molecular Dynamic Simulation Studies DOI Creative Commons
B. Sivakumar, Sankaranarayanan Murugesan,

Beutline Malgija

и другие.

ACS Omega, Год журнала: 2023, Номер 8(46), С. 44287 - 44311

Опубликована: Ноя. 7, 2023

The aurora kinase is a key enzyme that implicated in tumor growth. Research revealed small molecules target have beneficial effects as anticancer agents. In the present study, order to identify potential antibreast cancer agents with inhibitory activity, we employed QSARINS software perform quantitative structure-activity relationship (QSAR). statistical values resulted from study include R2 = 0.8902, CCCtr 0.7580, Q2 LOO 0.7875, Q2LMO 0.7624, CCCcv 0.7535, R2ext 0.8735, and CCCext 0.8783. Among four generated models, two best models encompass five important variables, including PSA, EstateVSA5, MoRSEP3, MATSp5, RDFC24. parameters atomic volume, charges, Sanderson's electronegativity played an role designing newer lead compounds. Based on above data, designed six series of compounds 1a-e, 2a-e, 3a-e, 4a-e, 5a-e, 6a-e. All these were subjected molecular docking studies by using AutoDock v4.2.6 against protein (1MQ4). 30 compounds, 2-amino thiazole derivatives 1a, 2a, 3e, 4d, 5d, 6d excellent binding interactions active site 1MQ4. Compound 1a had highest score (-9.67) hence was additionally dynamic simulation investigations for 100 ns. stable compound 1MQ4 verified RMSD, RMSF, RoG, H-bond, mechanics-generalized Born surface area (MM-GBSA), free energy calculations, solvent-accessible (SASA) analyses. Furthermore, newly exhibited ADMET properties. findings, propose may be utilized theoretical future experimental research selective inhibition kinase, therefore assisting creation new drugs.

Язык: Английский

Процитировано

12
Copper-Catalyzed One-Pot Synthesis of Thiazolidin-2-imines DOI Creative Commons
Leandros P. Zorba,

Ioannis Stylianakis,

Nikolaos Tsoureas

и другие.

The Journal of Organic Chemistry, Год журнала: 2024, Номер 89(11), С. 7727 - 7740

Опубликована: Май 10, 2024

The synthesis of thiazolines, thiazolidines, and thiazolidinones has been extensively studied, due to their biological activity related neurodegenerative diseases, such as Parkinson's Alzheimer's, well antiparasitic antihypertensive properties. closely thiazolidin-2-imines have studied less, efficient strategies for synthesizing them, mainly based on the reaction propargylamines with isothiocyanates, explored less. use one-pot approaches, providing modular, straightforward, sustainable access these compounds, also received very little attention. Herein, we report a novel, one-pot, multicomponent, copper-catalyzed among primary amines, ketones, terminal alkynes, toward bearing quaternary carbon centers five-membered ring, in good excellent yields. Density functional theory calculations, combined experimental mechanistic findings, suggest that copper(I)-catalyzed between situ-formed isothiocyanates proceeds lower energy barrier pathway leading S-cyclized product, compared N-cyclized one, chemo- regioselective formation 5-exo-dig thiazolidin-2-imines.

Язык: Английский

Процитировано

4
Recent development and strategies towards target interactions: Synthesis, characterization and in silico analysis of benzimidazole based thiadiazole as potential anti-Alzheimer agents DOI
Shoaib Khan, Rafaqat Hussain,

Tayyiaba Iqbal

и другие.

Biochemical and Biophysical Research Communications, Год журнала: 2024, Номер 726, С. 150201 - 150201

Опубликована: Июнь 3, 2024

Язык: Английский

Процитировано

4
Design of Promising Thiazoloindazole-Based Acetylcholinesterase Inhibitors Guided by Molecular Docking and Experimental Insights DOI Creative Commons

Fatima Laghchioua,

Carlos F. M. Silva, Diana C. G. A. Pinto

и другие.

ACS Chemical Neuroscience, Год журнала: 2024, Номер 15(15), С. 2853 - 2869

Опубликована: Июль 22, 2024

Alzheimer's disease is characterized by a progressive deterioration of cognitive function and memory loss, it closely associated with the dysregulation cholinergic neurotransmission. Since acetylcholinesterase (AChE) critical enzyme in nervous system, responsible for breaking down neurotransmitter acetylcholine, its inhibition holds significant interest treatment various neurological disorders. Therefore, crucial to develop efficient AChE inhibitors capable increasing acetylcholine levels, ultimately leading improved The results reported here represent step forward development novel thiazoloindazole-based compounds that have potential serve as effective inhibitors. Molecular docking studies revealed certain evaluated nitroindazole-based outperformed donepezil, well-known inhibitor used treatment. Sustained these findings, two series were synthesized. One included triazole moiety (Tl45a–c), while other incorporated carbazole (Tl58a–c). These isolated yields ranging from 66 87% through nucleophilic substitution Cu(I)-catalyzed azide–alkyne 1,3-dipolar cycloaddition (CuAAC) reactions. Among synthesized compounds, 6b core derivatives emerged selective inhibitors, exhibiting remarkable IC50 values less than 1.0 μM. Notably, derivative Tl45b displays superior performance an inhibitor, boasting lowest (0.071 ± 0.014 μM). Structure–activity relationship (SAR) analysis indicated containing bis(trifluoromethyl)phenyl-triazolyl group demonstrated most promising activity against AChE, when compared more rigid substituents such carbazolyl moiety. combination molecular experimental synthesis provides suitable strategy new

Язык: Английский

Процитировано

4
1,3-Thiazole derivatives as privileged structures for anti-Trypanosoma cruzi activity: Rational design, synthesis, in silico and in vitro studies DOI
Mabilly Cox Holanda de Barros Dias,

Mayara Souza Barbalho,

Gevânio Bezerra de Oliveira Filho

и другие.

European Journal of Medicinal Chemistry, Год журнала: 2023, Номер 257, С. 115508 - 115508

Опубликована: Май 19, 2023

Язык: Английский

Процитировано

10
Exploring mesophase behavior and biological potential of liquid crystalline Schiff base derivatives of vanilloxy ester: experimental and theoretical studies DOI

Paresh Solanki,

Kalpesh R. Kholiya,

Pritisha J. Gohel

и другие.

New Journal of Chemistry, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

Schiff bases of vanilloyl ester derivatives reveal structural and physical properties.

Язык: Английский

Процитировано

0
Design, synthesis of novel thiazole‐thiomorpholine derivatives and evaluation of their anticancer activity via in vitro and in silico studies DOI Open Access
Sam Dawbaa, Asaf Evrim Evren, Demokrat Nuha

и другие.

Archiv der Pharmazie, Год журнала: 2025, Номер 358(3)

Опубликована: Март 1, 2025

Abstract Continuous efforts are carried out to find new cancer treatments. Compounds including thiazole or thiomorpholine rings showed favorable biological activities for various diseases cancer. In this study, a series of 4‐(4‐{[2‐(4‐phenylthiazol‐2‐yl)hydrazono]methyl}phenyl)thiomorpholine derivatives were synthesized and tested in vitro their anticancer activity. Twelve compounds 4‐phenylthiazol single 4‐(2‐naphthyl)thiazole analyzed by 1 H‐nuclear magnetic resonance (NMR), 13 C‐NMR, high‐resolution mass spectrometry (HRMS). The cytotoxic effects the on A549 lung cell line L929 healthy line. Six ( 3a , 3b 3c, 3d 3e 3f ) better inhibitory activity against cells than reference drug cisplatin. Compound (4‐CH 3 phenyl derivative) was most potent with an IC 50 3.72 µM. evaluated all displayed values more 500 µM, indicating selectivity toward A549. Activity matrix metalloproteinase‐9 also result indicated %inhibition 68.02 52.77 3g 3j respectively. silico evaluation achieved via Density Functional Theory calculations molecular dynamic simulations results those tests.

Язык: Английский

Процитировано

0