Synthesis and Anticancer Activity of Benzimidazole and Benzothiazole Derivatives Bearing Furan Moiety by CAN as a Catalyst Under Ultrasonic Irradiation and Molecular Docking Studies

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(2)

Published: Jan. 1, 2025

Abstract A practical method for the synthesis of 2‐(5‐arylfuran‐2‐yl)‐1 H ‐benzo[d]imidazole and 2‐(5‐arylfuran‐2‐yl)benzothiazole using cerium(IV) ammonium nitrate (CAN) as an inexpensive readily available catalyst, under ultrasonic conditions is described. With help molecular docking studies, anticancer properties these compounds were studied investigated first time. The study results revealed that synthesized significantly interacted with target protein 5WS1. compound 2‐(5‐(4‐chlorophenyl) furan‐2‐yl)‐5‐methyl‐1 achieved highest score. Finally, MTT assay was conducted on best identified through docking, revealing IC50 value 44.5 µg/mL. showed benzimidazole derivatives bearing furan are useful a template future design potent inhibitors against breast cancer cell lines (MCF7).

Language: 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, Journal Year: 2024, Volume and Issue: 9, P. 101671 - 101671

Published: July 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.

Language: Английский

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Comparative studies via in vitro anti-Alzheimer of thiazolidinone based chalcone derivatives: Insight into the synthesis, molecular docking and ADME analysis

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141532 - 141532

Published: Jan. 1, 2025

Language: Английский

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Design, Synthesis, Bio-evaluation, Molecular Docking and Simulation Study of Tetrazole-thiazole Hybrids as anti-Alzheimer’s Agents

Chemistry Africa, Journal Year: 2025, Volume and Issue: unknown

Published: March 26, 2025

Language: Английский

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Key proteins identification of Buyang Huanwu decoction in regulating macrophage polarization to alleviate atherosclerosis via an integrated strategy combining network pharmacology, batch molecular docking and experimental verification

International Journal of Biological Macromolecules, Journal Year: 2025, Volume and Issue: 310, P. 143380 - 143380

Published: April 19, 2025

Language: Английский

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Medicinal approaches toward diabetes mellitus based on chloro-1H-indazole-derived triazolo-thiadiazole hybrid derivatives: design, synthesis, characterization, in vitro and in silico insights

Journal of the Iranian Chemical Society, Journal Year: 2025, Volume and Issue: unknown

Published: May 8, 2025

Language: Английский

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In vitro and in silico analysis for elucidation of α-amylase and α-glucosidase: Synthesis, structural confirmation and drug likeness of benzothiazole derived thiazole base bis-Schiff base derivatives

Results in Chemistry, Journal Year: 2024, Volume and Issue: 8, P. 101594 - 101594

Published: June 1, 2024

In this study, we have synthesized S-substituted benzothiazole derived thiazole bearing bis-Schiff base derivatives (1–19) and characterized via different spectroscopic techniques including NMR HR-EIMS then screened against α-amylase α-glycosidase. All the analogues show excellent inhibitory capability. Analogues 1 (IC50 = 3.18 ± 0.72 µM 2.30 1.80 µM) 4 1.40 0.59 2.10 0.78 were found to be strongest among all in contrast with standard drug acarbose 4.30 0.18 6.45 1.84 for Some good potency both enzymes while few moderately potent. For molecules structure–activity relationship was carried determine decrease/increase due steric hindrance, bulky nature, position, type, size, quantity of substituent/s on phenyl rings. Molecular docking ADME analysis out signify binding interactions most potent active site enzymes.

Language: Английский

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Medicinal perspectives, molecular docking and structure activity relationship of benzothiazole derived thiazole-based bis-benzohydrazide as potential anti-Alzheimer agents

Results in Chemistry, Journal Year: 2024, Volume and Issue: 10, P. 101742 - 101742

Published: Aug. 1, 2024

Language: Английский

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A versatile inhibitory approach and molecular mechanism on cancer cells and cholinesterase enzymes: Synthesis, DFT, ADMET and molecular docking of thiadiazole and oxadiazole derivatives

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1322, P. 140325 - 140325

Published: Oct. 9, 2024

Language: Английский

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Exploring Natural Compounds as Potential CDK4 Inhibitors for Therapeutic Intervention in Neurodegenerative Diseases through Computational Analysis

Molecular Biotechnology, Journal Year: 2024, Volume and Issue: unknown

Published: Aug. 29, 2024

Language: Английский

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