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Relationship Between Matrix Metalloproteinase-2 Inhibition Constants With APP-IP Oligopeptide and Its Mutant Forms and Electronic Binding Descriptors

  • XXXI SYMPOSIUM “MODERN CHEMICAL PHYSICS” (TUAPSE, SEPTEMBER, 2019)
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Russian Journal of Physical Chemistry B Aims and scope Submit manuscript

Abstract

The electron density descriptors are calculated for the complexes of metalloproteinase-2 with the APP-IP inhibitor and its mutant forms, and it is shown that the electron localization function (ELF) of the coordination bond of the zinc cation and the ligand atom shows differences in the experimentally observed inhibition constants.

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ACKNOWLEDGMENTS

We acknowledge the use of supercomputer resources of Lomonosov Moscow State University.

Funding

This study was partly financially supported by the Russian Foundation for Basic Research (project no. 18-03-00605).

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Authors and Affiliations

  1. Moscow State University, Moscow, Russia

    A. M. Kulakova & M. G. Khrenova

  2. Bach Institute of Biochemistry, Federal Research Center “Fundamentals of Biotechnology”, Russian Academy of Sciences, Moscow, Russia

    M. G. Khrenova

Authors
  1. A. M. Kulakova
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  2. M. G. Khrenova
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Correspondence to M. G. Khrenova.

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Kulakova, A.M., Khrenova, M.G. Relationship Between Matrix Metalloproteinase-2 Inhibition Constants With APP-IP Oligopeptide and Its Mutant Forms and Electronic Binding Descriptors. Russ. J. Phys. Chem. B 15, 394–398 (2021). https://doi.org/10.1134/S1990793121030246

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  • DOI: https://doi.org/10.1134/S1990793121030246

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