Tag: pKa

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Determining the Properties of Phenobarbital an Antiepileptic Drug Using Chemcalise Software

Barbiturate-class medications are used to treat some disorders, such as insomnia (difficulty sleeping), and to control certain seizures. Phenobarbital is an example of a medicinally important chemical. It’s also renowned for its anticonvulsant, antidepressant, and antihypnotic properties [1]. Phenobarbital is used to treat seizures, and its structure is being investigated with the goal of making…
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October 30, 2021 0

Comparative Study of CBS-Q Calculated and Experimental pKa Values for Fluoro-acetoxy Derivative

The pKa values were calculated for some acetoxy group molecules using CBS-Q method which is one of the Complete Basis Set methods to find accurate energies. The acetoxy group molecules were also planned by Quantitative Structure Activity Relationship (QSAR) to study their effect on paraoxonase1 activity. The results of this study showed a strong relationship,…
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December 13, 2019 0