4-(6-FENIL-7H-[1,2,4]TRIAZOLO[3,4-B][1,3,4]TIADIAZIN-3-IL)ANILIN ATSIL HOSILALARI 5BK8 VA 9EHA OQSILLARINING TAHMINIY INGIBITORI
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Ushbu tadqiqotda SHP2 oqsil-tirozin fosfatazaga nisbatan yangi biologik faol birikmalarning bog'lanish xususiyatlari molekulyar
docking usuli yordamida o‘rganildi. Tadqiqot uchun Protein Data Bank bazasidan olingan 5BK8 kristall strukturasi tanlandi va
BIOVIA Discovery Studio dasturida docking hisob-kitoblariga tayyorlandi. Ligandlarning uch o'lchovli tuzilmalari Avogadro
dasturida yaratilib, geometrik optimallashtirish amalga oshirildi. Molekulyar docking hisob-kitoblari AutoDock Vina dasturida
bajarildi va ligandlarning bog'lanish energiyasi hamda oqsilning faol markazidagi aminokislotalar bilan o‘zaro ta’siri baholandi.
Olingan natijalar tadqiq qilingan birikmalarning SHP2 oqsiliga nisbatan istiqbolli inhibitor bo‘lish imkoniyatini ko‘rsatdi hamda
kelgusida eksperimental tadqiqotlar o‘tkazish uchun ilmiy asos yaratdi.
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tyrosine kinases // Nature. – 2016. – Vol. 535, No. 7610. – P. 148–152. – DOI: 10.1038/nature18621.
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optimization, and multithreading // Journal of Computational Chemistry. – 2010. – Vol. 31, No. 2. – P. 455–461. – DOI:
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drug screening with AutoDock // Nature Protocols. – 2016. – Vol. 11, No. 5. – P. 905–919. – DOI: 10.1038/nprot.2016.051.
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chemical editor, visualization, and analysis platform // Journal of Cheminformatics. – 2012. – Vol. 4. – Art. 17. – DOI:
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DOI: 10.2174/1568026614666140929124445.
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