Computer Analysis of Stability of Cation Complexes with Ionophore Antibiotics
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uter Analysis of Stability of Cation Complexes with Ionophore Antibiotics N. V. Bondareva,* a V.N.
Karazin Kharkiv National University, Kharkiv, 61022 Ukraine *e-mail: [email protected]
Received March 19, 2020; revised March 19, 2020; accepted March 27, 2020
Abstract—Exploration (factor, cluster, and decision tree), regression (multiple linear regression), and neural network (regression, classification) models of clustering, approximation and prediction of the stability constants of cation complexes with ionophore antibiotics (nonactin, monactin, dinactin, trinactin, ennatin B, monensin A, and valinomycin) according to the properties of organic solvents (methanol, ethanol, acetonitrile, and nitrobenzene) and cations (Li+, Na+, K+, Rb+, Cs+, Tl+, Ag+, NH4+, Mg2+, Ca2+, Sr2+, Ba2+, and Mn2+) have been developed. It has been shown that neural network performance is better than that of multiple linear regression (the correlation coefficient on the training sample 0.756 compared to 0.697). The neural network classifier and the classification tree has confirmed the clustering of stability of ionophore–cation complexes carried out by the exploratory k-means method by 97.2%. The prognostic capabilities of the constructed multilayer perceptron have been demonstrated. Keywords: ionophore antibiotics, computer analysis, multilayer perceptron, neural network classifier, neural network approximator
DOI: 10.1134/S1070363220080149 The membranes can be divided into the large classes of natural (biological) and synthetic (artificial) ones [1]. Biological membranes are further divided into the membranes of living organisms and the membranes which can function outside an organism, for example, liposomes and vesicles of phospholipids used in medicine and medical biology in the study of the separation processes [2]. Ionophores form liposoluble complexes with cations which can be carried across the lipid bilayer. Ionophore antibiotics are used as a tool to investigate the ions transport across artificial membranes [3]. Valinomycin (a depsipeptide produced from a Streptomyces strain) is an example of a mobile carrier used as a specific potassium ionophore. Other ionophores capable of transporting mono- as well as divalent ions include cyclic macrotetralides of the nactins group (nonactin, monactin, dinactin, and trinactin), enniatins А and B (Fusarium fungi), monensin, nigericin, antibiotic А-537, and calcimycin (antibiotic А-23187) containing open polyether chain, macrocyclic polyethers (crown ethers), liposoluble weak acids (protonophores), etc. Biologically active metal ions (Na, K, Mg, Ca, V, Cr, Mo, Mn, Fe, Co, Ni, and Cu) [4] have been considered
the most important inorganic components involved in the cellular and tissue metabolism. Valinomycin is a representative of natural neutral ionophores. It has been suggested that valinomycin affects the electrical properties of cellular membranes via selective transport of ions [5]. Biomimetic membranes for the transport of salts of amino acids esters as well as heavy and transition
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