Browsing by Author "Benbelkacem, Juba"

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    Etude de la réactivité et des propriétés ADMET de nouvelles molécules à propriété antioxydante
    (UMMTO, 2022) Mouri, Menad; Benbelkacem, Juba
    Coumarines are a large class of heterocycles. Coumarin, natural substances derived from benzo-?-pyrone, are widely distributed in the plant kingdom. There is structural diversity in this family of compounds, which have long been of interest due to their biological activities, including anticoagulant, antimicrobial, antiviral, anticancer, anti-inflammatory, antioxidant, and on the central nervous system. In this work we looked at the study of molecular properties, antioxidant activity and pharmacokinetic properties of some compounds derived from coumarin.We considered two series, the compounds for each series have the same basic skeleton and differ in the nature of the substituent. For the calculation of molecular properties we used the Gaussian 09 program chain and for the pharmacokinetic properties the two servers: PreADMET and SwissADME. We studied the influence of the substituent on the electronic energy, the dipolar moment and the anti-oxidant activity of these compounds. The pharmacokinetic parameters of these compounds were then investigated in order to Define the ADMISSION profile of the studied molecules. We also tested the bioavailability of these compounds by conducting a Drug-likeness analysis