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<article article-type="research-article" dtd-version="1.3" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xml:lang="en"><front><journal-meta><journal-id journal-id-type="publisher-id">nnp</journal-id><journal-title-group><journal-title xml:lang="en">Neurology, Neuropsychiatry, Psychosomatics</journal-title><trans-title-group xml:lang="ru"><trans-title>Неврология, нейропсихиатрия, психосоматика</trans-title></trans-title-group></journal-title-group><issn pub-type="ppub">2074-2711</issn><issn pub-type="epub">2310-1342</issn><publisher><publisher-name>"IMA-Press", LLC</publisher-name></publisher></journal-meta><article-meta><article-id pub-id-type="doi">10.14412/2074-2711-2017-2-30-35</article-id><article-id custom-type="elpub" pub-id-type="custom">nnp-743</article-id><article-categories><subj-group subj-group-type="heading"><subject>Research Article</subject></subj-group><subj-group subj-group-type="section-heading" xml:lang="en"><subject>ORIGINAL INVESTIGATIONS</subject></subj-group><subj-group subj-group-type="section-heading" xml:lang="ru"><subject>ОРИГИНАЛЬНЫЕ ИССЛЕДОВАНИЯ И МЕТОДИКИ</subject></subj-group></article-categories><title-group><article-title>Chemoreactomic analysis of citrulline malate molecules</article-title><trans-title-group xml:lang="ru"><trans-title>Хемореактомный анализ молекул цитруллина и малата</trans-title></trans-title-group></title-group><contrib-group><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Торшин</surname><given-names>И. Ю.</given-names></name><name name-style="western" xml:lang="en"><surname>Torshin</surname><given-names>I. Yu.</given-names></name></name-alternatives><bio xml:lang="ru"><p>141700, Московская область, Долгопрудный, Институтский пер., 9</p></bio><bio xml:lang="en"><p>9, Institutsky Lane, Dolgoprudnyi, Moscow Region 141700</p></bio><xref ref-type="aff" rid="aff-1"/></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Громова</surname><given-names>О. А.</given-names></name><name name-style="western" xml:lang="en"><surname>Gromova</surname><given-names>O. A.</given-names></name></name-alternatives><bio xml:lang="ru"><p>153000, Иваново, Шереметевский пр., 8</p></bio><bio xml:lang="en"><p>8, Sheremetevsky Passage., Ivanovo 153000</p></bio><email xlink:type="simple">unesco.gromova@gmail.com</email><xref ref-type="aff" rid="aff-2"/></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Федотова</surname><given-names>Л. Э.</given-names></name><name name-style="western" xml:lang="en"><surname>Fedotova</surname><given-names>L. E.</given-names></name></name-alternatives><bio xml:lang="ru"><p>153000, Иваново, Шереметевский пр., 8</p></bio><bio xml:lang="en"><p>8, Sheremetevsky Passage., Ivanovo 153000</p></bio><xref ref-type="aff" rid="aff-2"/></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Громов</surname><given-names>А. Н.</given-names></name><name name-style="western" xml:lang="en"><surname>Gromov</surname><given-names>A. N.</given-names></name></name-alternatives><bio xml:lang="ru"><p>119333, Москва, ул. Вавилова, 44/2</p></bio><bio xml:lang="en"><p>44/2, Vavilov St., Moscow 119333</p></bio><xref ref-type="aff" rid="aff-3"/></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Рудаков</surname><given-names>К. В.</given-names></name><name name-style="western" xml:lang="en"><surname>Rudakov</surname><given-names>K. V.</given-names></name></name-alternatives><bio xml:lang="ru"><p>141700, Московская область, Долгопрудный, Институтский пер., 9</p></bio><bio xml:lang="en"><p>9, Institutsky Lane, Dolgoprudnyi, Moscow Region 141700</p></bio><xref ref-type="aff" rid="aff-1"/></contrib></contrib-group><aff-alternatives id="aff-1"><aff xml:lang="ru"><institution>ФГБОУ ВО «Московский физико-технический институт», Долгопрудный</institution><country>Россия</country></aff><aff xml:lang="en"><institution>Moscow Institute of Physics and Technology, Dolgoprudnyi, Moscow Region</institution><country>Russian Federation</country></aff></aff-alternatives><aff-alternatives id="aff-2"><aff xml:lang="ru"><institution>ФГБОУ ВО «Ивановская государственная медицинская академия» Минздрава России, Иваново</institution><country>Россия</country></aff><aff xml:lang="en"><institution>Ivanovo State Medical Academy, Ministry of Health of Russia, Ivanovo</institution><country>Russian Federation</country></aff></aff-alternatives><aff-alternatives id="aff-3"><aff xml:lang="ru"><institution>ФГБУ «Федеральный исследовательский центр «Информатика и управление» РАН, Москва</institution><country>Россия</country></aff><aff xml:lang="en"><institution>Federal Research Center of Informatics and Management, Russian Academy of Sciences, Moscow</institution><country>Russian Federation</country></aff></aff-alternatives><pub-date pub-type="collection"><year>2017</year></pub-date><pub-date pub-type="epub"><day>02</day><month>07</month><year>2017</year></pub-date><volume>9</volume><issue>2</issue><fpage>30</fpage><lpage>35</lpage><permissions><copyright-statement>Copyright &amp;#x00A9; Torshin I.Y., Gromova O.A., Fedotova L.E., Gromov A.N., Rudakov K.V., 2017</copyright-statement><copyright-year>2017</copyright-year><copyright-holder xml:lang="ru">Торшин И.Ю., Громова О.А., Федотова Л.Э., Громов А.Н., Рудаков К.В.</copyright-holder><copyright-holder xml:lang="en">Torshin I.Y., Gromova O.A., Fedotova L.E., Gromov A.N., Rudakov K.V.</copyright-holder><license xml:lang="ru" license-type="creative-commons-attribution" xlink:href="https://creativecommons.org/licenses/by/4.0/" xlink:type="simple"><license-p>Данная работа распространяется под лицензией Creative Commons Attribution 4.0.</license-p></license><license xml:lang="en" license-type="creative-commons-attribution" xlink:href="https://creativecommons.org/licenses/by/4.0/" xlink:type="simple"><license-p>This work is licensed under a Creative Commons Attribution 4.0 License.</license-p></license></permissions><self-uri xlink:href="https://nnp.ima-press.net/nnp/article/view/743">https://nnp.ima-press.net/nnp/article/view/743</self-uri><abstract><p>Citrulline malate that is essential for the biosynthesis of arginine promotes dehydration of ammonium endotoxins, by participating in the urea cycle. The indications for the use of citrulline malate are functional asthenia, asthenic syndrome, overfatigue, increased fatigue, and rehabilitation during recovery following diseases.</p><sec><title>Objective</title><p>Objective: to simulate the biological properties of citrulline malate.</p></sec><sec><title>Material and methods</title><p>Material and methods. Reliable estimates of more than 2,500 biological activities were obtained for this molecule, which were compared with those of the reference molecules of acetylcarnitine and meldonium.</p></sec><sec><title>Results and discussion</title><p>Results and discussion. The data obtained from chemoreactome simulation may suggest that there are substantial differences between the pharmacological effects of citrulline malate and the reference molecules. Malate anion as a component of citrulline malate significantly enhances the absorption of citrulline molecules in the gastrointestinal tract regardless of gastric acidity. Citrulline malate improves renal bicarbonate anion absorption, which contributes to the overcoming of acidosis. The results of chemoreactome simulation indicate that citrulline malate has antidepressant, anxiolytic, and anti-inflammatory properties, which can make a substantial contribution to the development of anti-asthenic and detoxifying effects of the drug. Citrulline malate can also show anticoagulant, antivasopressor, hypoglycemic, antihypercholesterolemic, and antimicrobial effects. These properties of citrulline malate can contribute to the earliest recovery of patients after asthenia or intensive strenuous exercises as compared to those of the reference molecules (meldonium, acetylcarnitine).</p></sec><sec><title>Conclusion</title><p>Conclusion. The findings are consistent with the available experimental and clinical data and are indicative of promising clinical applications of citrulline malate. </p></sec></abstract><trans-abstract xml:lang="ru"><p>Цитруллина малат способствует обезвреживанию аммиачных эндотоксинов за счет участия в цикле мочевины, необходим для биосинтеза аргинина. Показаниями для назначения цитруллина малата являются функциональная астения, астенический синдром, переутомление, повышенная усталость, реабилитация в период выздоровления после перенесенных заболеваний.</p><p>Цель исследования – провести моделирование биологических свойств цитруллина малата.</p><sec><title>Материал и методы</title><p>Материал и методы. Для данной молекулы получены достоверные оценки более 2500 биологических активностей и проведено сравнение с контрольными молекулами – ацетилкарнитином и мельдонием.</p></sec><sec><title>Результаты и обсуждение</title><p>Результаты и обсуждение. Полученные при хемореактомном моделировании данные позволяют предположить существенные отличия между фармакологическими эффектами цитруллина малата и контрольными молекулами. Малат-анион в составе малата цитруллина значимо повышает всасывание молекул цитруллина в желудочно-кишечном тракте независимо от кислотности желудка. Цитруллина малат улучшает всасывание бикарбонат-аниона в почках, что способствует преодолению ацидоза. Результаты хемореактомного моделирования указывают на антидепрессивные, анксиолитические, противовоспалительные свойства цитруллина малата, что может вносить существенный вклад в развитие противоастенического и детоксикационного эффекта препарата. Цитруллина малат также может проявлять антикоагулянтный, антивазопрессорный, гипогликемический, антигиперхолестеринемический и антибактериальный эффект. Эти свойства цитруллина малата могут способствовать скорейшему восстановлению пациентов после астении или интенсивных физических нагрузок по сравнению с контрольными молекулами (мельдоний, ацетилкарнитин).</p></sec><sec><title>Заключение</title><p>Заключение. Полученные результаты соответствуют имеющимся экспериментальным и клиническим данным и указывают на перспективные направления терапевтического применения цитруллина малата. </p></sec></trans-abstract><kwd-group xml:lang="ru"><kwd>цитруллина малат</kwd><kwd>ацетилкарнитин</kwd><kwd>мельдоний</kwd><kwd>хемореактомное моделирование</kwd><kwd>биоинформатика</kwd></kwd-group><kwd-group xml:lang="en"><kwd>citrulline malate</kwd><kwd>acetylcarnitine</kwd><kwd>meldonium</kwd><kwd>chemoreactome simulation</kwd><kwd>bioinformatics</kwd></kwd-group></article-meta></front><back><ref-list><title>References</title><ref id="cit1"><label>1</label><citation-alternatives><mixed-citation xml:lang="ru">Bendahan D, Mattei JP, Ghattas B, et al. 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