النظام القانوني لتعويض متضرري الحرب وأعمال الارهاب (العراق إنموذجاً)

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Simulation in terms of enzymatic activity and estimation the process oftransfer of electronic active sites of the compound 2-hydroxyphenyl iminonaphthalen-2-ol (Schiff basis) synthesized have called upon valuablecomputational programs such as the docking in which we used theArguslab program and the Gaussian endowed to the calculation of thefunctional density theory consists the investigated molecule. And as theexperimental study designed under difficult, expensive or sometimesimpossible conditions, docking program simulates the molecular bindingof protein targets with ligand, which itself can reveal the arrangement ofhydrogen and hydrophobic bonds that link the active sites and the ligand,
It is an economical step in terms of time and money that can lead to theselectivity of the product interest in drug manufacturing. In this context,we have currently focused on the study of the inhibitory effect of thismolecule with the enzyme (6lu7) fighting against covid-19, and have themcompare it to the drug chloroquine. The results obtained show that thecalculated Gibbs free energy of protease is -9.215 Kcal/mol which isalmost more inhibiting than chloroquine (-7.26517 Kcal/mol). The DFTmethod estimates the molecular electrostatic potential that the potentiallypositive sites consists an easily yielding electron when they are broughtinto contact with oxidizing species during the reduction reaction. Thestudy of the superoxide anion scavenging activity via this product isperformed practically by electrochemical way, the standard Gibbs energyis noted (-16.9022 KJ/mol) explains that the reaction can spontaneouslyform very stable inactive species with the oxidant ions.
 
 

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