DFT and QSAR investigations of substituent effects in pyrazolooxazine derivatives Activity prediction

Zehira Haddadi (1) , Hacène Meghezzi (1) , Anissa Amar (1) , Abdou Boucekkine (2) , Norah Bennamane (1) , Bellara Nedjar-Kolli (1) , Salah Belaidi (3) , Aicha Kerassa (3)

1 USTHB - Université des Sciences et de la Technologie Houari Boumediene = University of Sciences and Technology Houari Boumediene [Alger]
2 ISCR - Institut des Sciences Chimiques de Rennes
3 BISKRA - Université Mohamed Khider de Biskra

Mots clés: electrostatic potential; Pyrazolooxazine; QSAR; structure-activity relationship; DFT; NBO

Domaines: Chimie

Zehira Haddadi, Hacène Meghezzi, Anissa Amar, Abdou Boucekkine, Norah Bennamane, et al.. DFT and QSAR investigations of substituent effects in pyrazolooxazine derivatives Activity prediction. Journal of Theoretical and Computational Chemistry, 2019, 18 (1), ⟨10.1142/S0219633619500019⟩. ⟨hal-02086462⟩