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Activation of CA enzyme by 1-(2-aminoethyl) piperazine: A quantum mechanical approach

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Year: 2019
COI code: IRCCE06_026
Paper Language: English

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Authors Activation of CA enzyme by 1-(2-aminoethyl) piperazine: A quantum mechanical approach

  Mina Ghiasi - Department of Chemistry, Faculty of Physics and Chemistry, Alzahra University, Vanak, Tehran
  Mona Taheri - Department of Chemistry, Faculty of Physics and Chemistry, Alzahra University, Vanak, Tehran

Abstract:

Activation process of human carbonic anhydrase (hCA) isoform II, with1-(2-aminoethyl) piperazine has been studied by using quantum mechanical calculations. DFT calculations have been employed to calculate the electronic energy and structure of active and inactive forms of carbonic anhydrase enzyme active center, isoform II (CA). In addition, thermodynamic functions for the total reaction are evaluated. The calculated results indicate that 1-(2-aminoethyl) piperazine is a potent activator with three different sites, which one of them is the best one for interaction with hCA(II). In our calculations, solvent effects have been calculated in water using PCM method.

Keywords:

Carbonic anhydrase, Activator, Thermodynamic functions, QM calculation

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COI code: IRCCE06_026

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Ghiasi, Mina & Mona Taheri, 2019, Activation of CA enzyme by 1-(2-aminoethyl) piperazine: A quantum mechanical approach, 6th International Conference on Chemical and Chemical Engineering, تهران, دبيرخانه دائمي كنفرانس, https://www.civilica.com/Paper-IRCCE06-IRCCE06_026.htmlInside the text, wherever referred to or an achievement of this article is mentioned, after mentioning the article, inside the parental, the following specifications are written.
First Time: (Ghiasi, Mina & Mona Taheri, 2019)
Second and more: (Ghiasi & Taheri, 2019)
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Type: state university
Paper No.: 5006
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