Insights on Regioselective Synthesis of Fused Thiazoles: Density Functional Theory Calculations, Local Reactivity Indices, and Molecular Electrostatic Potential Analysis.

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Title:	Insights on Regioselective Synthesis of Fused Thiazoles: Density Functional Theory Calculations, Local Reactivity Indices, and Molecular Electrostatic Potential Analysis.
Authors:	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.
Source:	ChemistryOpen; Dec2025, Vol. 14 Issue 12, p1-16, 16p
Subject Terms:	Regioselectivity (Chemistry), Density functional theory, Potential energy surfaces, Antibacterial agents, Molecular docking, Antineoplastic agent development, Thiazoles
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. [ABSTRACT FROM AUTHOR]
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Database:	Complementary Index

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Header	DbId: edb DbLabel: Complementary Index An: 189844785 RelevancyScore: 1041 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 1040.81262207031
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Items	– Name: Title Label: Title Group: Ti Data: Insights on Regioselective Synthesis of Fused Thiazoles: Density Functional Theory Calculations, Local Reactivity Indices, and Molecular Electrostatic Potential Analysis. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Al‐Hazmi%2C+Ghaferah+H%2E%22">Al‐Hazmi, Ghaferah H.</searchLink><br /><searchLink fieldCode="AR" term="%22Al‐Humaidi%2C+Jehan+Y%2E%22">Al‐Humaidi, Jehan Y.</searchLink><br /><searchLink fieldCode="AR" term="%22Riyadh%2C+Sayed+M%2E%22">Riyadh, Sayed M.</searchLink><br /><searchLink fieldCode="AR" term="%22Ahmed%2C+Mohamed+S%2E+M%2E%22">Ahmed, Mohamed S. M.</searchLink><br /><searchLink fieldCode="AR" term="%22Zaki%2C+Magdi+E%2E+A%2E%22">Zaki, Magdi E. A.</searchLink><br /><searchLink fieldCode="AR" term="%22Alruwaili%2C+Awatif+H%2E%22">Alruwaili, Awatif H.</searchLink><br /><searchLink fieldCode="AR" term="%22Alanazi%2C+Khaled+A%2E%22">Alanazi, Khaled A.</searchLink><br /><searchLink fieldCode="AR" term="%22Almutairi%2C+Rajeh+H%2E%22">Almutairi, Rajeh H.</searchLink><br /><searchLink fieldCode="AR" term="%22Gomha%2C+Sobhi+M%2E%22">Gomha, Sobhi M.</searchLink> – Name: TitleSource Label: Source Group: Src Data: ChemistryOpen; Dec2025, Vol. 14 Issue 12, p1-16, 16p – Name: Subject Label: Subject Terms Group: Su Data: <searchLink fieldCode="DE" term="%22Regioselectivity+%28Chemistry%29%22">Regioselectivity (Chemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Potential+energy+surfaces%22">Potential energy surfaces</searchLink><br /><searchLink fieldCode="DE" term="%22Antibacterial+agents%22">Antibacterial agents</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+docking%22">Molecular docking</searchLink><br /><searchLink fieldCode="DE" term="%22Antineoplastic+agent+development%22">Antineoplastic agent development</searchLink><br /><searchLink fieldCode="DE" term="%22Thiazoles%22">Thiazoles</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: 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] – Name: Abstract Label: Group: Ab Data: <i>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.</i> (Copyright applies to all Abstracts.)
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RecordInfo	BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1002/open.202500393 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 16 StartPage: 1 Subjects: – SubjectFull: Regioselectivity (Chemistry) Type: general – SubjectFull: Density functional theory Type: general – SubjectFull: Potential energy surfaces Type: general – SubjectFull: Antibacterial agents Type: general – SubjectFull: Molecular docking Type: general – SubjectFull: Antineoplastic agent development Type: general – SubjectFull: Thiazoles Type: general Titles: – TitleFull: Insights on Regioselective Synthesis of Fused Thiazoles: Density Functional Theory Calculations, Local Reactivity Indices, and Molecular Electrostatic Potential Analysis. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Al‐Hazmi, Ghaferah H. – PersonEntity: Name: NameFull: Al‐Humaidi, Jehan Y. – PersonEntity: Name: NameFull: Riyadh, Sayed M. – PersonEntity: Name: NameFull: Ahmed, Mohamed S. M. – PersonEntity: Name: NameFull: Zaki, Magdi E. A. – PersonEntity: Name: NameFull: Alruwaili, Awatif H. – PersonEntity: Name: NameFull: Alanazi, Khaled A. – PersonEntity: Name: NameFull: Almutairi, Rajeh H. – PersonEntity: Name: NameFull: Gomha, Sobhi M. IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 12 Text: Dec2025 Type: published Y: 2025 Identifiers: – Type: issn-print Value: 21911363 Numbering: – Type: volume Value: 14 – Type: issue Value: 12 Titles: – TitleFull: ChemistryOpen Type: main
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