Novel oxadiazole-thiadiazole derivatives: synthesis, biological evaluation, and
            <i>in silico</i>
            studies

Evren, Asaf Evrim; Nuha, Demokrat; Dawbaa, Sam; Karaduman, Abdullah Burak; Sağlik, Begüm Nurpelin; Yurttaş, Leyla

doi:10.1080/07391102.2023.2247087

Journal of Biomolecular Structure and Dynamics

2023

DOI: 10.1080/07391102.2023.2247087

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Novel oxadiazole-thiadiazole derivatives: synthesis, biological evaluation, and in silico studies

Asaf Evrim Evren,

Demokrat Nuha,

Sam Dawbaa

et al.

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2024

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Cited by 6 publications

References 63 publications

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Design and synthesis of phenoxy methyl‐oxadiazole compounds against Alzheimer's disease

Evren,

Nuha,

Özkan

et al. 2024

Archiv der Pharmazie

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This study examines the synthesis and evaluation of 11 newly developed compounds as potential anti‐Alzheimer's agents that occur via cholinesterase and β‐secretase inhibition. The compounds were tested for their inhibitory activity against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) using the modified Ellman method. The results showed that several compounds exhibited significant inhibition of AChE, particularly compounds 6d, 7a, and 7e, which demonstrated high inhibitory activity at lower concentrations, with IC50 values of 0.120, 0.039, and 0.063 µM, respectively. However, the compounds showed limited effectiveness against BChE, with only a few compounds exhibiting moderate inhibition. Compound 7e showed an inhibitory effect against BACE‐1 close to that of the standard drug. Structural analysis revealed that the compounds with substituted benzothiazole and thiazole moieties exhibited the most promising inhibitory activity. This study provides valuable insights into the potential of these synthesized derivatives as a treatment against Alzheimer's disease. Moreover, the structure, stability, and properties of the active compounds were further investigated using density functional theory calculations. As a final note, the utilization of molecular docking and molecular dynamics simulation studies allowed us to elucidate the action mechanism of the active compounds and gain insights into the structure–activity relationship against AChE and β‐secretase proteins. These computational techniques provide valuable information on the binding modes, interactions with target enzymes, dynamic behavior, and conformational changes of the compounds, enabling a comprehensive understanding of their biological activity.

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Design and synthesis of phenoxy methyl‐oxadiazole compounds against Alzheimer's disease

Evren,

Nuha,

Özkan

et al. 2024

Archiv der Pharmazie

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Benzimidazole‐Containing Compounds as Anticancer Agents

Acar Çevik,

Işik,

Kaya

et al. 2024

ChemistrySelect

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Cancer is the second leading cause of death today and remains a threat to human health. The advent of multi‐drug resistance and adverse effects make the current first‐line anti‐cancer medicines inadequate, despite the fact that numerous efforts have been made in the field of cancer therapy and significant progress has been made in the diagnosis and treatment of cancer. Consequently, the development of novel anticancer drugs with high activity and minimal toxicity is imperative. The benzimidazole ring has attracted the attention of medicinal chemists due to its medicinal and pharmacological properties. The heterocyclic pharmacophore of benzimidazole is a crucial scaffold for developing pharmaceuticals and drugs. In this review, we summarized the recent progress of benzimidazole as a privileged scaffold for the discovery of anti‐cancer agents based on biological targets, such as VEGFR (Vascular Endothelial Growth Factor), PI3 K inhibitors (Phosphoinositide 3‐kinase), EGFR kinase inhibitors (Epidermal Growth Factor Receptor), PARPs (Poly ADP‐ribose polymerases), Tubulin Polymerization, HAT/HDAC (histone acetylase/histone deacetylase), SphK1 (Sphingosine kinase‐1 inhibitors), aromatase, carbonic anhydrase, and topoisomerase inhibitors. The last 5 years of literature have been reviewed and relevant studies have been summarized in this review.

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Design and synthesis of novel dithiazole carboxylic acid Derivatives: In vivo and in silico investigation of their Anti-Inflammatory and analgesic effects

Yücel,

Asfour,

Evren

et al. 2024

Bioorganic Chemistry

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Novel oxadiazole-thiadiazole derivatives: synthesis, biological evaluation, and in silico studies

Cited by 6 publications

References 63 publications

Design and synthesis of phenoxy methyl‐oxadiazole compounds against Alzheimer's disease

Design and synthesis of phenoxy methyl‐oxadiazole compounds against Alzheimer's disease

Benzimidazole‐Containing Compounds as Anticancer Agents

Design and synthesis of novel dithiazole carboxylic acid Derivatives: In vivo and in silico investigation of their Anti-Inflammatory and analgesic effects

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