النمذجة الجزيئية لدراسة الخصائص الفيزيائية – الكيميائية لبعض المركبات الكيميائية
Résumé: The aim of this work is to study the properties of some flavonoids based on molecular modeling methods by developing a comprehensive database for the physicochemical properties of some flavonoid compounds, and the study of the structural properties - activity of QSAR for a 70 compound of flavonoids that have antioxidant activity and such properties as surface area, volume Molar, hydration energy, refractive index, polarity and logP fragmentation coefficient that measure the pharmacological capacity and biological activity of compounds, in addition to studying the energy levels of HOMO and LUMO, as well as the charge of atoms of the basic structure, the length of their bonds and the measurement of the angles of their constituent atoms Which indicates the chemical effectiveness of the studied drugs. The MM + and PM3 method was used to find the relationship between the molecular properties and the activity of flavonoids. The obtained QSAR models link the physico-chemical properties and the half inhibitory concentration (IC 50) against flavonoid cells. The study also showed, the effect of the measured values when changing the substituents from the roots in The nucleoside structure, which is the common factor and the basic structure of those compounds. And this is the aim of this work...
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