Volume 5, Issue 2-2, April 2016, Page: 8-10
Quantum Chemical Modeling of Molecule 6-Aminopenicillanic Acid (6-Apa), of Model of 6-Apa-Phosgene and 6-Apa-Acetyl Chloride
А. К. Boshkayeva, Pharmaceutical Faculty, Asfendiyarov Kazakh National Medical University, Almaty, Republic of Kazakhstan
R. A. Omarova, Pharmaceutical Faculty, Asfendiyarov Kazakh National Medical University, Almaty, Republic of Kazakhstan
A. S. Kozhamzharovа, Pharmaceutical Faculty, Asfendiyarov Kazakh National Medical University, Almaty, Republic of Kazakhstan
А. D. Masakbayev, Pharmaceutical Faculty, Asfendiyarov Kazakh National Medical University, Almaty, Republic of Kazakhstan
L. Kiyekbayeva, Pharmaceutical Faculty, Asfendiyarov Kazakh National Medical University, Almaty, Republic of Kazakhstan
G. Ibadullayeva, Pharmaceutical Faculty, Asfendiyarov Kazakh National Medical University, Almaty, Republic of Kazakhstan
E. М. Bisenbaev, Pharmaceutical Faculty, Asfendiyarov Kazakh National Medical University, Almaty, Republic of Kazakhstan
Z. Olatayeva, Pharmaceutical Faculty, Asfendiyarov Kazakh National Medical University, Almaty, Republic of Kazakhstan
Zh. Muhametkan, Pharmaceutical Faculty, Asfendiyarov Kazakh National Medical University, Almaty, Republic of Kazakhstan
M. Kudaybergenova, Pharmaceutical Faculty, Asfendiyarov Kazakh National Medical University, Almaty, Republic of Kazakhstan
R. Abdykalykov, Pharmaceutical Faculty, Asfendiyarov Kazakh National Medical University, Almaty, Republic of Kazakhstan
Received: Feb. 17, 2016;       Accepted: Mar. 17, 2016;       Published: Aug. 2, 2016
DOI: 10.11648/j.cmr.s.2016050202.12      View  2301      Downloads  31
Abstract
For the first time a quantum-chemical method PM3 (Parametric Method 3) in semi empirical approach appreciated geometric and electronic parameters of the new acylated form the molecules 6-APA (6-aminopenicillanic acid), identified patterns of change according to the nature of the acylating agent. In general, the process of acylation of the molecule 6-APA by acylating agents (phosgene and acetyl chloride) leads to much larger changes in new systems of electronic structure than in its spatial structure. In this electronic structure analysis indicates that the acylation of 6-APA of the molecule both acylating agents leads to formation of more stable in the plan hydrolytic cleavage of form of this acid. This fact is a prediction of the characters and is positive for future synthesis of new antibiotics on the basis of 6-APA. Significant absolute value and the sign of the negative enthalpy of formation calculated by PM3, for both systems 6-APA-phosgene 6-APA-acetyl chloride indicate their high thermodynamic stability. The most stable in terms of the thermodynamic system is the 6-APA-acetyl chloride.
Keywords
Semiempirical Quantum Chemical Method, Schrödinger Equation, Parametric Method 3, Modeling, 6-Aminopenicillanic Acid
To cite this article
А. К. Boshkayeva, R. A. Omarova, A. S. Kozhamzharovа, А. D. Masakbayev, L. Kiyekbayeva, G. Ibadullayeva, E. М. Bisenbaev, Z. Olatayeva, Zh. Muhametkan, M. Kudaybergenova, R. Abdykalykov, Quantum Chemical Modeling of Molecule 6-Aminopenicillanic Acid (6-Apa), of Model of 6-Apa-Phosgene and 6-Apa-Acetyl Chloride, Clinical Medicine Research. Special Issue:Development of Drugs: Computer Simulation, Chemical Synthesis and Clinical Trials. Vol. 5, No. 2-2, 2016, pp. 8-10. doi: 10.11648/j.cmr.s.2016050202.12
Copyright
Copyright © 2016 Authors retain the copyright of this article.
This article is an open access article distributed under the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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