Exploring Benzo[ <i>b</i> ][1,4]Thiazine Derivatives: Multitarget Inhibition, Structure–Activity Relationship, Molecular Docking, and ADMET Analysis

Abstract A series of benzothiazine derivatives ( 1 – 17 ) were synthesized via an intermolecular cyclocondensation reaction involving 2‐aminothiophenol ( i ) and substituted phenacyl bromide ( ii ). Structural elucidation of these synthetic derivatives utilized EI–MS, HR‐EIMS, 1 H NMR, and 13 C NMR spectroscopic techniques. The synthesized analogs were evaluated against key enzyme targets (acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and α‐glucosidase (α‐Glu)) and tested for cytotoxicity against various cancer cell lines. Six compounds were selected based on their inhibition profiles, exhibiting significant inhibitory potential against enzymes. In silico studies corroborated the observed inhibitory activities, aligning closely with experimental outcomes. Additionally, an ADME/T study provided insights into pharmacokinetic and safety profiles, identifying promising candidates for future drug development efforts.

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Publication Details

Journal
ChemistrySelect
Published
2024-10-01
DOI
https://doi.org/10.1002/slct.202404087
Citations
12
Primary Topic
Phenothiazines and Benzothiazines Synthesis and Activities
Type
article
Field-Weighted Citation Impact
2.81

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article

Exploring Benzo[ b ][1,4]Thiazine Derivatives: Multitarget Inhibition, Structure–Activity Relationship, Molecular Docking, and ADMET Analysis

Uzma Salar, Huri Dedeakayoğulları, Burak Tüzün, Shehryar Hameed et al.
12 citations
ChemistrySelect
Phenothiazines and Benzothiazines Synthesis and Activities
2.81
article

Exploring Benzo[ b ][1,4]Thiazine Derivatives: Multitarget Inhibition, Structure–Activity Relationship, Molecular Docking, and ADMET Analysis

Uzma Salar, Huri Dedeakayoğulları, Burak Tüzün, Shehryar Hameed, Muhammad Taha, Irfan Ali, Dilşad Özerkan, Parham Taslımı, Engı̇n Ulukaya, Alishba, Khalid Mohammed Khan, Nastaran Sadeghian
article en
12 citations

Abstract

Abstract A series of benzothiazine derivatives ( 1 – 17 ) were synthesized via an intermolecular cyclocondensation reaction involving 2‐aminothiophenol ( i ) and substituted phenacyl bromide ( ii ). Structural elucidation of these synthetic derivatives utilized EI–MS, HR‐EIMS, 1 H NMR, and 13 C NMR spectroscopic techniques. The synthesized analogs were evaluated against key enzyme targets (acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and α‐glucosidase (α‐Glu)) and tested for cytotoxicity against various cancer cell lines. Six compounds were selected based on their inhibition profiles, exhibiting significant inhibitory potential against enzymes. In silico studies corroborated the observed inhibitory activities, aligning closely with experimental outcomes. Additionally, an ADME/T study provided insights into pharmacokinetic and safety profiles, identifying promising candidates for future drug development efforts.

ChemistrySelectVol. 9(38)
Sivas Cumhuriyet Üniversitesi (TR), University of Karachi (PK), Bartin University (TR), Pakistan Academy of Sciences (PK), Biruni University (TR), Istinye University (TR), International Center for Chemical and Biological Sciences (PK), Imam Abdulrahman Bin Faisal University (SA), Kastamonu University (TR)
Pakistan Academy of Sciences
Good health and well-being
Openalex Percentile: Top 9%
Phenothiazines and Benzothiazines Synthesis and Activities
2.81
DOIOpen Access PDFOpenAlex
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