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Bioinformatic and chemoneurocytological analysis of the pharmacological properties of vitamin B $_{12}$ $_{12}$ and some of its derivatives

Institute of Pharmacoinformatics, Federal Research Center “Computer Science and Control” of Russian Academy of Sciences, Moscow, Russia

E-mail Address: unesco.gromova@gmail.com

Corresponding author, tel. +7 916 1080903.

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Ivan Yu. Torshin

Institute of Pharmacoinformatics, Federal Research Center “Computer Science and Control” of Russian Academy of Sciences, Moscow, Russia

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Larissa A. Maiorova

Institute of Pharmacoinformatics, Federal Research Center “Computer Science and Control” of Russian Academy of Sciences, Moscow, Russia

Institute of Macroheterocyclic Compounds, Ivanovo State University of Chemistry and Technology, 153000 Ivanovo, Russian Federation

E-mail Address: maiorova.larissa@gmail.com

Corresponding author, tel. +7 915 8435775.

SPP full member in good standing.

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Oscar I. Koifman

Institute of Macroheterocyclic Compounds, Ivanovo State University of Chemistry and Technology, 153000 Ivanovo, Russian Federation

G.A. Krestov Institute of Solution Chemistry, Russian Academy of Sciences, 153045 Ivanovo, Russian Federation

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, and

Denis S. Salnikov

Institute of Macroheterocyclic Compounds, Ivanovo State University of Chemistry and Technology, 153000 Ivanovo, Russian Federation

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https://doi.org/10.1142/S1088424621500644Cited by:11 (Source: Crossref)

Abstract

More than three thousand five hundred biological properties of vitamin B $_{12}$ $_{12}$ and four of its derivatives (aquacobalamin, cyanoaquacobyrinic acid heptamethyl ester, dicyanocobyrinic acid heptamethyl ester and stable yellow corrinoid) have been assessed by bioinformation analysis. Based on the data obtained (including the assessments of the interaction of molecules with the proteins of rat proteome), conclusions were drawn about the potential effects and safety of the investigated substances. In particular, it has been shown that heptamethyl esters of cyanoaquacobyrinic and dicyanocobyrinic acids, as well as a stable yellow corrinoid (antivitamin), can be recommended for further study as analgesics, anti-inflammatory drugs and, also, antitumor agents aimed at the therapy of glioblastoma, hepatoblastoma and T-cell leukemia. Estimates of the LD50 constants for rats and the TD50 and IC50 constants for rat muscle cells in culture, along with the results of assessments of the interaction of molecules with the rat proteome, showed that all the compounds studied were of low toxicity. At the same time, cyanocobalamin and aquacobalamin are distinguished by the least cumulative properties in comparison with other studied compounds. Chemoneurocytological analysis of compounds showed that cyanocobalamin and aquacobalamin may have the greatest neuroprotective effects: increase in the concentration of the substances by 1 mmol/l causes the estimate of neuronal survival to increase by 25%.

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Vol. 25, No. 09

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Received 5 February 2021

Accepted 29 April 2021

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Bioinformatic and chemoneurocytological analysis of the pharmacological properties of vitamin B $_{12}$ $_{12}$ and some of its derivatives

Abstract

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