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1Academic Journal
المؤلفون: Голдаева К.В.
المصدر: Journal of Bioinformatics and Genomics, Vol 26, Iss 4 (2024)
مصطلحات موضوعية: молекулярный докинг, виртуальный скрининг, компьютерное моделирование, разработка лекарственных средств, molecular docking, virtual screening, computer modelling, drug development, Genetics, QH426-470
وصف الملف: electronic resource
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2Academic Journal
المؤلفون: Latysheva, A.S., Misharin, A.Yu., Veselovsky, A.V., Morozevich, G.E., Novikov, R.A., Zolottsev, V.A.
المصدر: Biomedical Chemistry: Research and Methods; Vol. 7 No. 3 (2024); e00241 ; Biomedical Chemistry: Research and Methods; Том 7 № 3 (2024); e00241 ; 2618-7531
مصطلحات موضوعية: molecular docking, antiproliferative activity, synthesis of steroid derivatives, CYP17A1 inhibitors, prostate carcinoma cells, nitrogen-containing steroid derivatives, молекулярный докинг, антипролиферативная активность, синтез производных стероидов, ингибиторы СYP17А1, клетки карциномы простаты, азотсодержащие стероидные производные
وصف الملف: application/pdf; text/html
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3Academic Journal
المصدر: Food and Biotechnologies; Том 12, № 2 (2024); 38-47 ; Пищевые и биотехнологии; Том 12, № 2 (2024); 38-47 ; 2413-0559 ; 2310-2748
مصطلحات موضوعية: микотоксины, маскированные формы, белок, крахмал, молекулярный докинг
وصف الملف: application/pdf
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4Academic Journal
المؤلفون: V. A. Filatov, O. Yu. Kulyak, E. I. Kalenikova, В. А. Филатов, О. Ю. Куляк, Е. И. Каленикова
المساهمون: The results of the research were obtained using the equipment of the Federal State Budget Educational Institution of Higher Education M. V. Lomonosov Moscow State University (Lomonosov MSU), Federal State Autonomous Educational Institution of Higher Education "Kazan (Volga Region) Federal University" and the Central Public Educational Institution "Arctic" of the Federal State Autonomous Educational Institution of Higher Education "Northern (Arctic) Federal University named M. V. Lomonosov" with the administrative and financial support of LLC "Splat Global" and the Moscow branch of JSC "Skylab"., Результаты работы получены с использованием оборудования ФГБОУ ВО «Московский государственный университет имени М. В. Ломоносова», ФГАОУ ВО «Казанский (Приволжский) федеральный университет» и ЦКП НО «Арктика» ФГАОУ ВО «Северный (Арктический) федеральный университет имени М. В. Ломоносова» при административной и финансовой поддержке ООО «Сплат Глобал» и Московского филиала АО «Скайлаб».
المصدر: Drug development & registration; Том 13, № 2 (2024); 94-105 ; Разработка и регистрация лекарственных средств; Том 13, № 2 (2024); 94-105 ; 2658-5049 ; 2305-2066
مصطلحات موضوعية: ГХ-МС, tea tree oil, eucalyptol, bisabolol, antimicrobial activity, medical shampoo, docking, TLC, GC-MS, себорейный дерматит, чайное дерево, 1,8-цинеол, бисаболол, антимикробное действие, лекарственный шампунь, докинг, фармацевтический анализ, ТСХ
وصف الملف: application/pdf
Relation: https://www.pharmjournal.ru/jour/article/view/1834/1280; https://www.pharmjournal.ru/jour/article/downloadSuppFile/1834/2286; Katiyar C., Gupta A., Kanjilal S., Katiyar S. Drug discovery from plant sources: An integrated approach. AYU (An International Quarterly Journal of Research in Ayurveda). 2012;33(1):10–19. DOI:10.4103/0974-8520.100295.; Earm K., Earm Y. E. Integrative approach in the era of failing drug discovery and development. Integrative Medicine Research. 2014;3(4):211–216. DOI:10.1016/j.imr.2014.09.002.; Pinzi L., Rastelli G. Molecular Docking: Shifting Paradigms in Drug Discovery. International Journal of Molecular Sciences. 2019;20(18):4331. DOI:10.3390/ijms20184331.; Choeng W. K., Yeung C. K., Torsekar R. G., Suh D. H., Ungpakorn R., Widaty S., Azizan N. Z., Gabriel M. T., Tran H. K., Chong W. S., Shih I.-H., Dall’Oglio F., Micali G. Treatment of seborrhoeic dermatitis in Asia: a consensus guide. Skin Appendage Disorders. 2016;1(4):187–196. DOI:10.1159/000444682.; Gupta A. K., Madzia S. E., Batra R. Etiology and management of Seborrheic dermatitis. Dermatology. 2004;208(2):89–93. DOI:10.1159/000076478.; Borda L. J., Wikramanayake T. C. Seborrheic Dermatitis and Dandruff: A Comprehensive Review. Journal of Clinical and Investigative Dermatology. 2015;3(2):10. DOI:10.13188/2373-1044.1000019.; Adalsteinsson J. A., Kaushik S., Muzumdar S., Guttman-Yassky E., Ungar J. An update on the microbiology, immunology and genetics of seborrheic dermatitis. Experimental Dermatology. 2020;29(5):481–489. DOI:10.1111/exd.14091.; Polonskaya A. S., Shatokhina E. A., Kruglova L. S. Seborrheic dermatitis: current ideas of the etiology, pathogenesis, and treatment approaches. 2020;19(4):451–458. (In Russ.) DOI:10.17116/klinderma202019041451.; Tao R., Li R., Wang R. Skin microbiome alterations in seborrheic dermatitis and dandruff: A systematic review. Experimental Dermatology. 2021;30(10):1546–1553. DOI:10.1111/exd.14450.; Leong C., Chan J. W. K., Lee S. M., Lam Y. I., Goh J. P. Z., Ianiri G., Dawson T. L. Azole resistance mechanisms in pathogenic Malassezia furfur. Antimicrobial Agents and Chemotherapy. 2021;65(5):1975–2000. DOI:10.1128/AAC.01975-20.; Bukvić Mokos Z., Kralj M., Basta-Juzbašić A., Lakoš Jukić I. Seborrheic dermatitis: an update. Acta Dermatovenerologica Croatica. 2012;20(2):98–104.; Reuter J., Merfort I., Schempp C. M. Botanicals in dermatology: an evidence-based review. American Journal of Clinical Dermatology. 2010;11(4):247–267. DOI:10.2165/11533220-000000000-00000.; Olisova O. Y., Snarskaya E. S., Gladko V. V., Burova E. P. Russian traditional medicine in dermatology. Clinics in Dermatology. 2018;36(3):325–337. DOI:10.1016/j.clindermatol.2018.03.007.; Karimi A., Majlesi M., Rafieian-Kopaei M. Herbal versus synthetic drugs; beliefs and facts. Journal of Nephropharmacology. 2015;4(1):27–30.; Lynch N., Berry D. Differences in perceived risks and benefits of herbal, over-the-counter conventional, and prescribed conventional, medicines, and the implications of this for the safe and effective use of herbal products. Complementary Therapies in Medicine. 2007;15(2):84–91. DOI:10.1016/j.ctim.2006.06.007.; Enioutina E. Yu., Teng L., Fateeva T. V., Brown J. C. S., Job K. M., Bortnikova V. V., Krepkova L. V., Gubarev M. I., Sherwin C. M. T. Phytotherapy as an alternative to conventional antimicrobials: combating microbial resistance. Expert Review of Clinical Pharmacology. 2017;10(11):1203–1214. DOI:10.1080/17512433.2017.1371591.; Abers M., Schroeder S., Goelz L., Sulser A., St Rose T., Puchalski K., Langland J. Antimicrobial activity of the volatile substances from essential oils. BMC Complementary Medicine and Therapies. 2021;21(1):124. DOI:10.1186/s12906-021-03285-3.; Jain S., Arora P., Nainwal L. M. Essential Oils as Potential Source of Anti-dandruff Agents: A Review. Combinatorial Chemistry & High Throughput Screening. 2022;25(9):1411–1426. DOI:10.2174/1386207324666210712094148.; Mączka W., Duda-Madej A., Górny A., Grabarczyk M., Wińska K. Can eucalyptol replace antibiotics? Molecules. 2021;26(16):4933. DOI:10.3390/molecules26164933.; Mustarichie R., Rostinawati T., Pitaloka D. A. E., Saptarini N. M., Iskandar Y. Herbal Therapy for the Treatment of Seborrhea Dermatitis. Clinical, Cosmetic and Investigational Dermatology. 2022;2022(15):2391–2405. DOI:10.2147/CCID.S376700.; Ayatollahi A., Firooz A., Lotfali E., Mojab F., Fattahi M. Herbal Therapy for the Management of Seborrheic Dermatitis: A Narrative Review. Recent Advances in Anti-Infective Drug Discovery. 2021;16(3):209–226. DOI:10.2174/2772434416666211029113213.; Brophy J. J., Davies N. W., Southwell I. A., Stiff I. A., Williams L. R. Gas chromatographic quality control for oil of Melaleuca terpinen-4-ol type (Australian tea tree). Journal of Agricultural and Food Chemistry. 1989;37:1330–1335.; Carson C. F., Hammer K. A., Riley T. V. Melaleuca alternifolia (Tea Tree) Oil: a review of antimicrobial and other medicinal properties. Clinical Microbiology Reviews. 2006;19(1):50–62. DOI:10.1128/CMR.19.1.50-62.2006.; Hammer K. A., Carson C. F., Riley T. V. Antifungal activity of the components of Melaleuca alternifolia (tea tree) oil. Journal of Applied Microbiology. 2003;95(4):853–860. DOI:10.1046/j.1365-2672.2003.02059.x.; Brand C., Ferrante A., Prager R. H., Riley T. V., Carson C. F., Finlay-Jones J. J., Hart P. H. The water-soluble components of the essential oil of Melaleuca alternifolia (tea tree oil) suppress the production of superoxide by human monocytes, but not neutrophils, activated in vitro. Inflammation Research. 2001;50(4):213–219. DOI:10.1007/s000110050746.; Waldroup W., Scheinfeld N. Medicated shampoos for the treatment of seborrheic dermatitis. Journal of Drugs in Dermatology. 2008;7(7):699–703.; Satchell A. C., Saurajen A., Bell C., Barnetson R. S. Treatment of dandruff with 5% tea tree oil shampoo. Journal of the American Academy of Dermatology. 2002;47(6):852–855. DOI:10.1067/mjd.2002.122734.; Dhakad A. K., Pandey V. V., Beg S., Rawat J. M., Singh A. Biological, medicinal and toxicological significance of Eucalyptus leaf essential oil: a review. Journal of the Science of Food and Agriculture. 2017;98(3):833–848. DOI:10.1002/jsfa.8600.; Sikkema J., de Bont J. A., Poolman B. Interactions of cyclic hydrocarbons with biological membranes. Journal of Biological Chemistry. 1994;269(11):8022–8028.; Zengin H., Baysal A. H. Antibacterial and antioxidant activity of essential oil terpenes against pathogenic and spoilage-forming bacteria and cell structure-activity relationships evaluated by SEM microscopy. Molecules. 2014;19(11):17773–177798. DOI:10.3390/molecules191117773.; Kamatou G. P. P., Viljoen A. M. A review of the application and pharmacological properties of α-bisabolol and α-bisabolol-rich oils. Journal of the American Oil Chemists' Society. 2010;87(1):1–7.; De Lucca A. J., Pauli A., Schilcher H., Sien T., Bhatnagar D., Walsh T. J. Fungicidal and Bactericidal Properties of Bisabolol and Dragosantol. Journal of Essential Oil Research. 2011;23(3):47–54.; Filatov V. A., Kulyak O. Yu., Kalenikova E. I. Chemical Composition and Antimicrobial Potential of a Plant-Based Substance for the Treatment of Seborrheic Dermatitis. Pharmaceuticals. 2023;16(3):328. DOI:10.3390/ph16030328.; Filatov V. A., Kulyak O. Yu., Kalenikova E. I. In vitro and in vivo antimicrobial activity of an active plant-based quadrocomplex for skin hygiene. Journal of Pharmacy & Pharmacognosy Research. 2022;10(5):905–921.; Filatov V. A., Ilin E. A., Kulyak O. Yu., Kalenikova E. I. Development and Validation of a Gas Chromatography–Mass Spectrometry Method for the Analysis of the Novel Plant-Based Substance with Antimicrobial Activity. Antibiotics. 2023;12(10):1558. DOI:10.3390/antibiotics12101558.; Ionov N., Druzhilovskiy D., Filimonov D., Poroikov V. Phyto4Health: Database of Phytocomponents from Russian Pharmacopoeia Plants. Journal of Chemical Information and Modeling. 2023;63(7):1847–1851. DOI:10.1021/acs.jcim.2c01567.; Bellio P., Fagnani L., Nazzicone L., Celenza G. New and simplified method for drug combination studies by checkerboard assay. MethodsX. 2021;8:101543. DOI:10.1016/j.mex.2021.101543.; Odds F. C. Synergy, antagonism, and what the chequerboard puts between them. Journal of Antimicrobial Chemotherapy. 2003;52(1):1. DOI:10.1093/jac/dkg301.; Piovan A., Caniato R., Brun P., Costa V. D., Filippini R. Rapid and feasible TLC screening of tea tree oil commercial samples. Journal of Pharmacognosy and Phytochemistry. 2021;10(1):175–180. DOI:10.22271/phyto.2021.v10.i1c.13304.; Shaha A., Salunkhe V. R. Development and validation of a high performance thin layer chromatographic method for determination of 1,8-Cineole in Callistemon Citrinus. Pharmacognosy Research. 2014;6(2):143–147.; Hendry E. R., Worthington T., Conway B. R., Lambert P. A. Antimicrobial efficacy of eucalyptus oil and 1,8-cineole alone and in combination with chlorhexidine digluconate against microorganisms grown in planktonic and biofilm cultures. Journal of Antimicrobial Chemotherapy. 2009;64(6):1219–1225. DOI:10.1093/jac/dkp362.; Filatov V. A., Kulyak O. Yu., Kalenikova E. I. The Development of Medical Shampoo with a Plant-Based Substance for the Treatment of Seborrheic Dermatitis. Medical Sciences Forum. 2023;21(1):51. DOI:10.3390/ECB2023-14084.; https://www.pharmjournal.ru/jour/article/view/1834
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5Academic Journal
المؤلفون: A. M. Andrianov, K. V. Furs, A. D. Karpenko, T. D. Vaitko, A. V. Tuzikov, А. М. Андрианов, К. В. Фурс, А. Д. Карпенко, Т. Д. Войтко, А. В. Тузиков
المساهمون: The work was supported by the State Scientific Research Program “Convergence 2025” (subprogram “Interdisciplinary Research and New Technologies”, project 3.04.1)., Работа выполнена при поддержке Государственной программы научных исследований «Конвергенция 2025» (подпрограмма «Междисциплинарные исследования и новые технологии», задание 3.04.1)
المصدر: Doklady of the National Academy of Sciences of Belarus; Том 68, № 3 (2024); 196-206 ; Доклады Национальной академии наук Беларуси; Том 68, № 3 (2024); 196-206 ; 2524-2431 ; 1561-8323 ; 10.29235/1561-8323-2024-68-3
مصطلحات موضوعية: молекулярная динамика, chronic myeloid leukemia, deep learning generative neural networks, molecular docking, molecular dynamics, anticancer drugs, хронический миелоидный лейкоз, противоопухолевые препараты, генеративные нейронные сети глубокого обучения, молекулярный докинг
وصف الملف: application/pdf
Relation: https://doklady.belnauka.by/jour/article/view/1191/1192; Cortes, J. Third-line therapy for chronic myeloid leukemia: current status and future directions / J. Cortes, F. Lang // J. Hematol. Oncol. – 2021. – Vol. 14. – Art. 44. https://doi.org/10.1186/s13045-021-01055-9; Kumar, V. Developing therapeutic approaches for chronic myeloid leukemia: a review / V. Kumar, Jyotirmayee, M. Verma // Mol. Cell. Biochem. – 2023. – Vol. 478, N 5. – P. 1013–1029. https://doi.org/10.1007/s11010-022-04576-0; Management of chronic myeloid leukemia in 2023 – common ground and common sense / J. Senapati [et al.] // J. Blood Cancer J. – 2023. – Vol. 13. – Art. 58. https://doi.org/10.1038/s41408-023-00823-9; Buchdunger, E. Pharmacology of imatinib (STI571) / E. Buchdunger, T. O’Reilley, J. Wood // Eur. J. Cancer. – 2002. – Vol. 38, N 5. – P. S28–S36. https://doi.org/10.1016/s0959-8049(02)80600-1; Advances and perspectives in applying deep learning for drug design and discovery / C. F. Lipinski [et al.] // Front. Robotics and AI. – 2019. – Vol. 6. – Art. 108. https://doi.org/10.3389/frobt.2019.00108; Deep learning enables rapid identification of potent DDR1 kinase inhibitors / A. Zhavoronkov [et al.] // Nat. Biotechnol. – 2019. – Vol. 37. – P. 1038–1040. https://doi.org/10.1038/s41587-019-0224-x; Application of deep learning and molecular modeling to identify small drug-like compounds as potential HIV-1 entry inhibitors / A. M. Andrianov [et al.] // J. Biomol. Struct. Dyn. – 2022. – Vol. 40, N 16. – P. 7555–7573. https://doi.org/10.1080/07391102.2021.1905559; Discovery of a structural class of antibiotics with explainable deep learning / F. Wong [et al.] // Nature. – 2024. – Vol. 626. – P. 177–185. https://doi.org/10.1038/s41586-023-06887-8; Генеративная нейронная сеть на основе модели гетероэнкодера для de novo дизайна потенциальных противоопухолевых препаратов: применение к Bcr-Abl тирозинкиназе / А. Д. Карпенко [и др.] // Информатика. – 2023. – Т. 20, № 3. – С. 7–20. https://doi.org/10.37661/1816-0301-2023-20-3-7-20; Recent advances in Bcr-Abl tyrosine kinase inhibitors for overriding T315I mutation / J. Liu [et al.] // Chem. Biol. Drug Des. – 2021. – Vol. 97, N 3. – P. 649–664. https://doi.org/10.1111/cbdd.13801; Exponential consensus ranking improves the outcome in docking and receptor ensemble docking / K. PalacioRodriguez [et al.] // Sci. Rep. – 2019. – Vol. 9. – Art. 5142. https://doi.org/10.1038/s41598-019-41594-3; Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings / C. A. Lipinski [et al.] // Adv. Drug Deliv. Rev. – 2001. – Vol. 46, N 1–3. – P. 3–26. https://doi.org/10.1016/s0169-409x(00)00129-0; Molecular properties that influence the oral bioavailability of drug candidates / D. F. Veber [et al.] // J. Med. Chem. – 2002. – Vol. 45, N 12. – P. 2615–2623. https://doi.org/10.1021/jm020017n; Daina, A. SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules / A. Daina, O. Michielin, V. Zoete // Sci. Rep. – 2017. – Vol. 7, N 42717. https://doi.org/10.1038/srep42717; https://doklady.belnauka.by/jour/article/view/1191
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6Academic Journal
المؤلفون: Владимиров, Сергей Алимович, Рухович, Глеб Дмитриевич, Радченко, Евгений Валерьевич, Перминова, Ирина Васильевна
المصدر: chemistry of plant raw material; No 2 (2024); 329-339 ; Химия растительного сырья; № 2 (2024); 329-339 ; 1029-5143 ; 1029-5151
مصطلحات موضوعية: Beta-lactamase inhibitors, humic substances, molecular modeling, dereplication, docking, molecular dynamics, Ингибиторы бета-лактамаз, гуминовые вещества, молекулярное моделирование, дерепликация, докинг, молекулярная динамика
وصف الملف: application/pdf
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7Academic Journal
المؤلفون: Anastasiya Dudko, Matvey S. Horetski, Nina S. Frolova, Yaroslav V. Faletrov, Vladimir M. Shkumatov
المصدر: Журнал Белорусского государственного университета: Химия, Iss 1, Pp 61-71 (2022)
مصطلحات موضوعية: бордипиррометен, бычий сывороточный альбумин, молекулярный докинг, молекулярный ротор, флуоресценция, Chemistry, QD1-999
وصف الملف: electronic resource
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8Academic Journal
المؤلفون: A. Kh. Taldaev, R. P. Terekhov, I. A. Selivanova
المصدر: Бюллетень сибирской медицины, Vol 21, Iss 1, Pp 103-108 (2022)
مصطلحات موضوعية: sars-cov-2, covid-19, флавоноиды, молекулярный докинг, виртуальный скрининг, кокцинеон б, Medicine
وصف الملف: electronic resource
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9Academic Journal
المؤلفون: Рахмонов Б.Д., Мансуров Д.А., Якубов У.М., Хаитбаев А.Х.
المصدر: Educational Research in Universal Sciences, 2(4), 951-954, (2023-04-30)
مصطلحات موضوعية: Пикарновирус, 3NKY хиназолон-4, 3-гексил хиназолон-4, молекулярные докинг, AutoDock
Relation: https://doi.org/10.5281/zenodo.7905130; https://doi.org/10.5281/zenodo.7905129; oai:zenodo.org:7905130
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10Academic Journal
المؤلفون: Авазбек Ибрагимов, Жамшид Ашуров, Алишер Ешимбетов
مصطلحات موضوعية: 3,5-динитробензойная кислота, антимикробная активность, молекуляр-ное и кристаллическое строение, молекулярный докинг
Relation: https://zenodo.org/communities/sai_2181-3337; https://doi.org/10.5281/zenodo.8367861; https://doi.org/10.5281/zenodo.8367862; oai:zenodo.org:8367862
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11Academic Journal
المؤلفون: Рахмонов Б.Д., Мансуров Д.А., Якубов У.М., Хаитбаев А.Х.
المصدر: Educational Research in Universal Sciences, 2(4), 955-958, (2023-04-30)
مصطلحات موضوعية: Пикарновирус, 6R82 хиназолон-4, 2-метил, 3-гептил хиназолон-4, молекулярные докинг, AutoDock
Relation: https://doi.org/10.5281/zenodo.7905141; https://doi.org/10.5281/zenodo.7905140; oai:zenodo.org:7905141
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12Academic Journal
المؤلفون: N. A. Buzmakova, K. V. Аndryukov, T. M. Zamaraeva, I. P. Rudakova, K. V. Podchezertseva, A. S. Goman, E. V. Avdeeva, N. V. Slepova, N. V. Dozmorova, Н. А. Бузмакова, К. В. Андрюков, Т. М. Замараева, И. П. Рудакова, К. В. Подчезерцева, А. С. Гоман, Е. В. Авдеева, Н. В. Слепова, Н. В. Дозморова
المساهمون: The study was carried out with the financial support of the Perm Scientific and Educational Center "Rational Subsoil Use", 2023., Исследование проведено при финансовой поддержке Пермского научно-образовательного центра «Рациональное недропользование», 2023 год.
المصدر: Drug development & registration; Том 12, № 4 (2023): Приложение 1; 13-18 ; Разработка и регистрация лекарственных средств; Том 12, № 4 (2023): Приложение 1; 13-18 ; 2658-5049 ; 2305-2066
مصطلحات موضوعية: анальгетическая активность, molecular docking, cyclooxygenase, analgesic activity, молекулярный докинг, циклооксигеназа
وصف الملف: application/pdf
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13Academic Journal
المؤلفون: A. D. Karpenko, T. D. Vaitko, A. V. Tuzikov, A. M. Andrianov, А. Д. Карпенко, Т. Д. Войтко, А. В. Тузиков, А. М. Андрианов
المساهمون: Работа выполнена при поддержке Государственной программы научных исследований «Конвергенция 2025» (подпрограмма «Междисциплинарные исследования и новые технологии», задание 3.04.1).
المصدر: Informatics; Том 20, № 3 (2023); 7-20 ; Информатика; Том 20, № 3 (2023); 7-20 ; 2617-6963 ; 1816-0301
مصطلحات موضوعية: хронический миелоидный лейкоз, deep learning, generative neural networks, hetero-encoders, Bcr-Abl tyrosine kinase, molecular docking, anticancer drugs, chronic myeloid leukemia, глубокое обучение, генеративные нейронные сети, гетероэнкодеры, Bcr-Abl тирозинкиназа, молекулярный докинг, противоопухолевые препараты
وصف الملف: application/pdf
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I., Tuzikov A. V. Application of deep learning and molecular modeling to identify small drug-like compounds as potential HIV-1 entry inhibitors. Journal if Biomolecular Structure and Dynamics, 2022, vol. 40, no. 16, pp. 7555-7573. https://doi.org/10.1080/07391102.2021.1905559; Zhang Y., Ye T., Xi H., Juhas M., Li J. Deep learning driven drug discovery: Tackling Severe Acute Respiratory Syndrome Coronavirus 2. Frontiers in Microbiology, 2021, vol. 12. Available at: https://www.frontiersin.org/articles/10.3389/fmicb.2021.739684/full (accessed 07.08.2023). https://doi.org/10.3389/fmicb.2021.739684; Stokes J. M., Yang K., Swanson K., Jin W., Cubillos-Ruiz A., ., Collins J. J. A deep learning approach to antibiotic discovery. Cell, 2020, vol. 180, no. 4, art. e13, pp. 688-702. https://doi.org/10.1016/j.cell.2020.01.021; Mercado R., Rastemo T., Lindelof E., Klambauer G., Engkvist O., Bjerrum E. J. Practical notes on building molecular graph generative models. ChemRxiv, 2020. 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14Academic Journal
المؤلفون: D. Luthfiana, M. Soleha, A. Prasetiyo, W. A. Kusuma, R. Fatriani, L. Nurfadhila, N. Yunitasari, A. H. Ahkam, T. L. Wargasetia, R. Irfandi, A. N. M. Ansori, V. D. Kharisma, S. W. Naw, E. Ullah, V. Jakhmola, R. Zainul, Д. Лютфиана, М. Салеха, А. Прасетийо, В. А. Кусума, Р. Фатриани, Л. Нурфадхила, Н. Юнитасари, А. Х. Ахкам, Т. Л. Варгасетия, Р. Ирфанди, А. Н.М. Ансори, В. Д. Харишма, С. В. Нау, Э. Улла, В. Яхмола, Р. Зайнул
المصدر: Food systems; Vol 6, No 3 (2023); 365-389 ; Пищевые системы; Vol 6, No 3 (2023); 365-389 ; 2618-7272 ; 2618-9771 ; 10.21323/2618-9771-2023-6-3
مصطلحات موضوعية: осциллатоксины, molecular docking, network pharmacology, oscillatoxins, молекулярный докинг, сетевая фармакология
وصف الملف: application/pdf
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15Academic Journal
المؤلفون: A. M. Andrianov, K. V. Furs, M. A. Shuldau, A. V. Tuzikov, А. М. Андрианов, К. В. Фурс, Н. А. Шульдов, А. В. Тузиков
المصدر: Doklady of the National Academy of Sciences of Belarus; Том 67, № 3 (2023); 197-206 ; Доклады Национальной академии наук Беларуси; Том 67, № 3 (2023); 197-206 ; 2524-2431 ; 1561-8323 ; 10.29235/1561-8323-2023-67-3
مصطلحات موضوعية: противовирусные препараты, SARS-CoV-2, main protease, molecular docking, molecular dynamics, antiviral drugs, основная протеаза, молекулярный докинг, молекулярная динамика
وصف الملف: application/pdf
Relation: https://doklady.belnauka.by/jour/article/view/1129/1129; Advances and perspectives in applying deep learning for drug design and discovery / C. F. Lipinski [et al.] // Front. Robotics and AI. - 2019. - Vol. 6, N 108. https://doi.org/10.3389/frobt.2019.00108; Deep learning enables rapid identification of potent DDR1 kinase inhibitors / A. Zhavoronkov [et al.] // Nat. Biotechnol. - 2019. - Vol. 37, N 9. - P. 1038-1040. https://doi.org/10.1038/s41587-019-0224-x; Application of deep learning and molecular modeling to identify small drug-like compounds as potential HIV-1 entry inhibitors / A. M. Andrianov [et al.] // J. Biomol. Struct. Dyn. - 2022. - Vol. 40, N 16. - P. 7555–7573. https://doi.org/10.1080/07391102.2021.1905559; Review on the use of Molecular Docking as the First Line Tool in Drug Discovery and Development / R. N. Sahoo [et al.] // Indian J. Pharm. Sci. - 2022. - Vol. 84, N 5. - P. 1334-1337. https://doi.org/10.36468/pharmaceutical-sciences.1031; Hollingsworth, S. A. Molecular dynamics simulation for all / S. A. Hollingsworth, R. O. Dror // Neuron. - 2018. - Vol. 99, N 6. - P. 1129–1143. https://doi.org/10.1016/j.neuron.2018.08.011; Разработка генеративной нейронной сети глубокого обучения для компьютерного дизайна потенциальных ингибиторов коронавируса SARS-CoV-2 / Н. А. Шульдов [и др.] // Математическая биология и биоинформатика. - 2022. - Т. 17, № 2. - С. 188–207. https://doi.org/10.17537/2022.17.188; Ullrich, S. The SARS-CoV-2 main protease as drug target / S. Ullrich, C. Nitsche // Bioorg. Med. Chem. Lett. - 2020. - Vol. 30, N 17. – Art. 127377. https://doi.org/10.1016/j.bmcl.2020.127377; Review on development of potential inhibitors of SARS-CoV-2 main protease (MPro) / S. G. Katre [et al.] // Futur. J. Pharm. Sci. - 2022. - Vol. 8, N 1. – Art. 36. https://doi.org/10.1186/s43094-022-00423-7; Exponential consensus ranking improves the outcome in docking and receptor ensemble docking / K. Palacio-Rodriguez [et al.] // Sci. Rep. – 2019. – Vol. 9, N 1. – Art. 5142. https://doi.org/10.1038/s41598-019-41594-3; Genheden, S. The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities / S. Genheden, U. Ryde // Expert Opin. Drug Discov. - 2015. - Vol. 10, N 5. - P. 449-461. https://doi.org/10.1517/17460441.2015.1032936; Potent noncovalent inhibitors of the main Protease of SARS-CoV-2 from molecular sculpting of the drug perampanel guided by free energy perturbation calculations / C. H. Zhang [et al.] // ACS Cent. Sci. - 2021. - Vol. 7, N 3. - P. 467–475. https://doi.org/10.1021/acscentsci.1c00039; Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings / C. A. Lipinski [et al.] // Adv. Drug Deliv. Rev. - 1997. - Vol. 23, N 1–3. - P. 3–25. https://doi.org/10.1016/s0169-409x(96)00423-1; Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants / M. T. Qamar [et al.] // J. Pharm. Anal. - 2020. - Vol. 10, N 4. - P. 313-319. https://doi.org/10.1016/j.jpha.2020.03.009; Sharma, G. Thermodynamic analysis reveals a temperature-dependent change in the catalytic mechanism of Bacillus stearothermophilus tyrosyl-tRNA synthetase / G. Sharma, E. A. First // J. Biol. Chem. - 2009. - Vol. 284, N 7. - P. 4179–4190. https://doi.org/10.1074/jbc.m808500200; Can machine learning consistently improve the scoring power of classical scoring functions? Insights into the role of machine learning in scoring functions / C. Shen [et al.] // Brief. Bioinf. - 2021. - Vol. 22, N 1. - P. 497–514. https://doi.org/10.1093/bib/bbz173; https://doklady.belnauka.by/jour/article/view/1129
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16Academic JournalA Way for Finding Ligands for New Binding Sites ; Способ поиска лигандов для новых сайтов связывания
المؤلفون: Shcherbakov, K.A., Veselovsky, A.V.
المصدر: Biomedical Chemistry: Research and Methods; Vol. 6 No. 3 (2023); e00200 ; Biomedical Chemistry: Research and Methods; Том 6 № 3 (2023); e00200 ; 2618-7531
مصطلحات موضوعية: design de novo, HSP90, molecular dynamics, pharmacophore model, binding site, molecular docking, конструирование de novo, молекулярная динамика, модель фармакофора, место связывания, молекулярный докинг
وصف الملف: application/pdf; text/html
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17Academic Journal
المؤلفون: Y. V. Faletrov, H. I. Pozniak, P. S. Yakovets, N. S. Frolova, V. M. Shkumatov, Я. В. Фалетров, Г. И. Позняк, П. С. Яковец, Н. С. Фролова, В. М. Шкуматов
المصدر: Proceedings of the National Academy of Sciences of Belarus, Chemical Series; Том 58, № 1 (2022); 62-67 ; Известия Национальной академии наук Беларуси. Серия химических наук; Том 58, № 1 (2022); 62-67 ; 2524-2342 ; 1561-8331 ; 10.29235/1561-8331-2022-58-1
مصطلحات موضوعية: докинг, hexanoic acid, cholesterol, in silico membrane permeability, docking, гексановая кислота, холестерин, in silico анализ проницаемости мембран
وصف الملف: application/pdf
Relation: https://vestichem.belnauka.by/jour/article/view/705/652; Ishiguro, K. Novel application of 4-nitro-7-(1-piperazinyl)-2,1,3-benzoxadiazole to visualize lysosomes in live cells / K. Ishiguro, T. Ando, H. Goto // Biotechniques. – 2008. – Vol. 45. – P. 467–468. https://doi.org/10.2144/000112912; Fan, J. A Two-Photon Fluorescent Probe for Lysosomal Thiols in Live Cells and Tissues / J. Fan, Z. Han, Y. Kang, X. Peng // Sci. Rep. – 2016. – Vol. 6. – P. 19562. https://doi.org/10.1038/srep19562; Piperazine-tuned NBD-based colorimetric and fluorescent turn-off probes for hydrogen sulfide / Z. Xu [et al.] // Anal. Methods. – 2018. – Vol. 10. – P. 3375–3379. https://doi.org/10.1039/C8AY00797G; Взаимодействие нитробензоксадиазольных производных пиперазина и анилина с бычьим сывороточным альбумином in silico и in vitro / Я. В. Фалетров [и др.] // Журн. Бел. гос. ун-та. Химия. – 2021. – № 2. – С. 25–35. https://doi.org/10.33581/2520-257X-2021-2-25-35; In silico моделирование взаимодействия конъюгатов изониазид-стероид с цитохромами Р450 микобактерий и их превращение in vitro в клетках данных микроорганизмов / Я. В. Фалетров [и др.] // Биомед. хим. – 2020. – Т. 66, N 5. – С. 378–385. https://doi.org/10.18097/PBMC20206605378; Lomize, A. L. Anisotropic solvent model of the lipid bilayer. 2. Energetics of insertion of small molecules, peptides, and proteins in membranes / A. L. Lomize, I. D. Pogozheva, H. I. Mosberg // J. Chem. Inf. Mod. – 2011. – Vol. 51. – P. 930– 946. https://doi.org/10.1021/ci200020k; https://vestichem.belnauka.by/jour/article/view/705
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18Academic Journal
المؤلفون: Kayal, W. E. (Wassim), Severina, H. (Hanna), Tsyvunin, V. (Vadim), Zalevskyi, S. (Sergiy), Shtrygol’, S. (Sergiy), Vlasov, S. (Sergiy), Golovchenko, O. (Olga), Kovalenko, S. (Sergiy), Georgiyants, V. (Victoriya)
المصدر: ScienceRise: Pharmaceutical Science
مصطلحات موضوعية: synthesis, протисудомна активність, хиназолин, докинг, quinazolin, benzyl, docking, GABA, Indonesia, синтез, хіназолін, бензил, докінг, ГАМК, противосудорожная активность, anticonvulsant activity
وصف الملف: application/pdf
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19Academic Journal
المؤلفون: Ya. V. Faletrov, V. A. Staravoitava, H. I. Pozniak, V. M. Shkumatov, Я. В. Фалетров, В. А. Старовойтова, Г. И. Позняк, В. М. Шкуматов
المساهمون: The work was supported by BRFFR grant X19COVID-030, Работа выполнена при поддержке Белорусского республиканского фонда фундаментальных исследований (грант Х19КОВИД-030)
المصدر: Proceedings of the National Academy of Sciences of Belarus, Chemical Series; Том 58, № 3 (2022); 280-285 ; Известия Национальной академии наук Беларуси. Серия химических наук; Том 58, № 3 (2022); 280-285 ; 2524-2342 ; 1561-8331 ; 10.29235/1561-8331-2022-58-3
مصطلحات موضوعية: SARS-CoV-2, tetrahydrocurcumine, wallitaxane E, virtual screening, docking, тетрагидрокуркумин, валлитаксан E, виртуальный скрининг, докинг
وصف الملف: application/pdf
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20Academic Journal
المؤلفون: Y. V. Faletrov, V. O. Maliugin, N. S. Frolova, V. M. Shkumatov, Я. В. Фалетров, В. O. Малюгин, Н. С. Фролова, В. М. Шкуматов
المساهمون: The work was supported by SPSR (grant № 20210560)., Работа выполнена при поддержке задания Государственной программы научных исследований (№ г.р. 20210560).
المصدر: Proceedings of the National Academy of Sciences of Belarus, Chemical Series; Том 58, № 2 (2022); 186-190 ; Известия Национальной академии наук Беларуси. Серия химических наук; Том 58, № 2 (2022); 186-190 ; 2524-2342 ; 1561-8331 ; 10.29235/1561-8331-2022-58-2
مصطلحات موضوعية: цитохромы P450, in silico, virtual screening, docking, cytochromes P450, виртуальный скрининг, докинг
وصف الملف: application/pdf
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