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Information × Registration Number 0220U000687, 0117U006445 , R & D reports Title Optimization of structures of potention bioactive compounds with analgesic and antiinflammatory activity in of series of condensed Azol- and Azino-containing heterocycles popup.stage_title Head Demchenko Anatoliy Michajlovich, Zeredinska Natalia Mykolayvna, Registration Date 02-11-2020 Organization State Institution "Institute of Pharmacology and Toxicology of National Academy of Medical Sciences of Ukraine" popup.description2 Virtual screening of studied derivatives of imidazo-thiazine, imidazo-azepine, triazolo-azepine, triazolo-thiadiazine, for whch probability of displaying analgesic, antiinflammatory, accompaning activity was predicted,and risks regarding bioavailability according to "drug-likeness" characteristics evaluated, was conducted.By the resulits of docking analysis, minimal free binding energy and aminoacid surrounding in COX-2 site were defined. The results molecular modeling of researched compounds indicate, that triazolo-azepine derivatives qre located in active COX-2 binding site, specific for Celecoxib,have advantages by characteristucs of their complexes with COX-2 , compared to other compounds. In the serie of triazolo-azepine compounds, that contain para-methylsulfonylphenylaminomethyl and para-methylsulfonylphenylaminomethyl-substitutes correspondingly,are perspective in further researches in creation of a new potential COX-2 inhibitor. Product Description popup.authors Баглай Олександр Юрійович Бершова Тетяна Анатоліївна Бобкова Людмила Станіславівна Голубов Михайло Іванович Киричок Лариса Михайлівна Козир Віталій Анатолійович Лук янчук Віктор Дмитрович Марченко Олена Миколаївна Середенко Ольга Володимирівна Суворова Олександра Сергіївна Хоменко Василь Станіславович Ядловський Олег Євгенович popup.nrat_date 2021-03-17 Close