Exploration of electronic properties, radical scavenging activity and QSAR of oxadiazole derivatives by molecular docking and first-principles approaches

Eight new oxadiazole derivatives were designed then geometries for ground state were optimized through Density Functional Theory (DFT) at B3LYP/6-31G** level. Single electron transfer mechanism has been studied to understand the antioxidant ability of the oxadiazole derivatives. Then molecular elect...

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Detalles Bibliográficos
Autores principales: Irfan, Ahmad, Imran, Muhammad, Al-Sehemi, Abdullah G., Shah, Asma Tufail, Hussien, Mohamed, Mumtaz, Muhammad Waseem
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2021
Materias:
Original Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8626296/
https://www.ncbi.nlm.nih.gov/pubmed/34867045
http://dx.doi.org/10.1016/j.sjbs.2021.08.049

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