Design, computational studies, Hirshfeld surface and In-Silico approach of novel pyrazoles and pyrazolines derivatives as promising antidiabetic agents

Novel pyrazole 3a-d, g and pyrazolines derivatives 3e-f were synthesized through nitrile imine-mediated tetrazolene cycloaddition (NITEC) reaction and the reasonable mechanism of the NITEC reaction was discussed using Density Functional Theory (DFT) at B3LYP/6–311+G(d,p) basis set in the gas phase....

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Bibliographic Details

Published in:	Scientific African
Main Authors:	Mohamed Amine Ben Abdallah, Rania Omrani, Chiraz Labassi, Sonia Taktouk, Jean-Luc Fillaut, Rafik Gatri
Format:	Article
Language:	English
Published:	Elsevier 2025-09-01
Subjects:	DFT studies Hirshfeld surface analysis Molecular docking NITEC reaction X-ray diffraction
Online Access:	http://www.sciencedirect.com/science/article/pii/S2468227625002662