Synthesis of functionalized aminopyrazole and pyrazolopyrimidine derivatives: Molecular modeling and docking as anticancer agents

Synthesis of functionalized aminopyrazole and pyrazolopyrimidine derivatives: Molecular modeling and docking as anticancer agents

Three new functionalized 4-aminopyrazole derivatives were synthesized and cyclized with phenyl isothiocyanate to yield the corresponding three pyrazolo[4,3-d]pyrimidine analogues. The DFT quantum chemical calculations were utilized in the determination of the frontier molecular orbital energies and...

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Bibliographic Details
Main Authors: Aisha Hossan, Meshari Aljohani, Abdulmajeed F. Alrefaei, Khalid Althumayri, Abrar Bayazeed, Fawaz A. Saad, Hana M. Abumelha, Nashwa M. El-Metwaly
Format: Article
Language:English
Published: Elsevier 2023-04-01
Series:Arabian Journal of Chemistry
Subjects:
4-Aminopyrazole
Pyrazolo[4,3-d]pyrimidines
Fukui’s indices
Cytotoxicity
Molecular docking
Online Access:http://www.sciencedirect.com/science/article/pii/S1878535223001065

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http://www.sciencedirect.com/science/article/pii/S1878535223001065

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