Λεπτομέρειες βιβλιογραφικής εγγραφής
| Τίτλος: |
Insights on Regioselective Synthesis of Fused Thiazoles: Density Functional Theory Calculations, Local Reactivity Indices, and Molecular Electrostatic Potential Analysis. |
| Συγγραφείς: |
Al‐Hazmi, Ghaferah H., Al‐Humaidi, Jehan Y., Riyadh, Sayed M., Ahmed, Mohamed S. M., Zaki, Magdi E. A., Alruwaili, Awatif H., Alanazi, Khaled A., Almutairi, Rajeh H., Gomha, Sobhi M. |
| Πηγή: |
ChemistryOpen; Dec2025, Vol. 14 Issue 12, p1-16, 16p |
| Θεματικοί όροι: |
Regioselectivity (Chemistry), Density functional theory, Potential energy surfaces, Antibacterial agents, Molecular docking, Antineoplastic agent development, Thiazoles |
| Περίληψη: |
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. [ABSTRACT FROM AUTHOR] |
|
Copyright of ChemistryOpen is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) |
| Βάση Δεδομένων: |
Complementary Index |