ArticleChemistryOpen2025
Insights on Regioselective Synthesis of Fused Thiazoles: Density Functional Theory Calculations, Local Reactivity Indices, and Molecular Electrostatic Potential Analysis.
Article in ChemistryOpen, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Insights Into Bifenthrin Stereoisomers and Their Regulatory Implications.ChemistryOpen · 2026Article
- Synthesis, characterization, and DFT study of a novel pyrido[2',3':4,5]pyrimido[2,1-b][1,3]thiazines via Michael addition and intramolecular cyclization.BMC chemistry · 2026Article
- Synthesis, docking, SAR and ADMET evaluation of novel pyrrolo[3,4-c]pyrazole-4,6-dione derivatives.Scientific reports · 2026Article
- Insights on Regioselective Synthesis of Fused Thiazoles: Density Functional Theory Calculations, Local Reactivity Indices, and Molecular Electrostatic Potential Analysis.ChemistryOpen · 2025Article
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Authors and funding
9 authors.
Funding
Abstract
A regioselective protocol is developed and validated for the synthesis of pyrazolo[3,4-d]thiazoles and polycyclic-fused thiazoles through the reactions of 2-[((E)-benzylidene)hydrazono]-5-[(Z)-4-methoxybenzylidene]thiazolidin-4-one with hydrazine derivatives or heterocyclic amines, respectively. The products are confirmed by spectral and elemental analyses. Density functional theory studies, including frontier molecular orbital analysis, local reactivity indices, and molecular electrostatic potential mapping, explain the observed regioselectivity and support a proposed reaction mechanism. Molecular docking shows that several derivatives (e.g., 6c, 6d) have strong binding to S. aureus, E. coli, and topoisomerase IIα, with energies comparable to standard drugs. Absorption, distribution, metabolism, excretion, and toxicity predictions indicate good oral bioavailability, low blood-brain barrier permeability, and acceptable safety, suggesting these compounds as promising antibacterial and anticancer candidates.
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