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. 2015 Nov-Dec;61(6):785-90.
doi: 10.18097/PBMC20156106785.

[Common features of antibacterial compounds: an analysis of 104 compounds library]

[Article in Russian]
M S Veselov  1 , P V Sergiev  2 , I A Osterman  2 , D A Skvortsov  2 , A Ya Golovina  2 , E S Andreyanova  2 , I G Laptev  2 , P I Pletnev  2 , S A Evfratov  2 , E I Marusich  1 , S V Leonov  1 , Ya A Ivanenkov  1 , A A Bogdanov  2 , O A Dontsova  2
Affiliations

[Common features of antibacterial compounds: an analysis of 104 compounds library]

[Article in Russian]
M S Veselov et al. Biomed Khim. 2015 Nov-Dec.

Abstract
in English, Russian

Antibacterial compounds are one of the essential classes of clinically important drugs. High throughput screening allowed revealing potential antibiotics active towards any molecular target in bacterial cell. We used a library of 9820 organic compounds with highly diversified structures to screen for antibacterial activity. As the result of automated screening, 103 compounds were found to possess antibacterial activity against Escherichia coli. The properties of these compounds were compared with those of initial library. Non-linear Kohonen mapping was used to analyze the differences between non-active molecules from initial library, identified antibacterial hits and compounds with reported antibacterial activity. It was found that identified antibacterial compounds are located in the separated area of chemical space. It can be therefore suggested that these molecules belong to novel classes of antibacterial compounds and could be studied further.

Antibakterial'nye soedineniia – odin iz vazhneĭshikh klassov lekarstvennykh preparatov. Pri vysokoproizvoditel'nom poiske organicheskikh soedineniĭ mogut byt' vyiavleny potentsial'nye antibiotiki, deĭstvuiushchie na samye raznye misheni v bakterial'noĭ kletke. My ispol'zovali vyborku 9820 organicheskikh veshchestv, skomponovannuiu na osnove maksimizatsii khimicheskogo raznoobraziia dlia vysokoproizvoditel'nogo skrininga antibakterial'noĭ aktivnosti. V rezul'tate robotizirovannogo skrininga bylo obnaruzheno 103 soedineniia, proiavivshikh antibakterial'nuiu aktivnost' v otnoshenii model'noĭ gramotritsatel'noĭ bakterii, Escherichia coli. Dlia iskhodnoĭ vyborki i obnaruzhennykh aktivnykh molekul byl rasschitan riad molekuliarnykh deskriptorov i vyiavleny osnovnye razlichiia v svoĭstvakh étikh dvukh grupp molekul. Dlia nagliadnogo sravneniia protestirovannykh molekul i izvestnykh antibakterial'nykh soedineniĭ byla postroena samoorganizuiushchaiasia karta Kokhonena. Analiz rezul'tatov nelineĭnogo kartirovaniia pokazal, chto obnaruzhennye soedineniia, proiavivshie antimikrobnuiu aktivnost', otlichaiutsia ot khemotipov uzhe izvestnykh antibakterial'nykh molekul i predstavliaiut interes dlia dal'neĭshego issledovaniia.

Keywords: antibiotic; bacteria; molecular descriptors; screening.

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