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This study is devoted to investigation of 10 iridoids applying quantitative structure-activity relationship analysis (QSAR) to correlate and predict their hepatoprotective activity. Iridoids, the largest class of monoterpenoids, are widespread group of substances occurring in various plant organisms. Quantum-chemical descriptors were calculated by semi-empirical RM1 approach. The obtained model is useful for description of iridoids hepatoprotective activity and can be used to estimate the hepatoprotective activity of new substituted iridoids. The model obtained in our study shows not only statistical significance, but also an excellent predictive ability. The estimated predictive ability (r 2 test) of the model for the external set is 0.99.

  • Internet havola
  • DOIhttps://dx.doi.org/10.36522/2181-9637-2020-4-16
  • UzSCI tizimida yaratilgan sana 07-04-2022
  • O'qishlar soni 289
  • Nashr sanasi 10-09-2020
  • Asosiy tilIngliz
  • Sahifalar159-165
Ўзбек

Мазкур тадқиқот иши миқдорий нисбат тузилиши фаоллигини (МНТФ) қўллаш орқали 10 та иридоиднинг гепатопротекторлик фаоллигини коррелация ва башорат қилишни ўрганишга бағишланган. Иридоидлар ўсимликнинг турли қисмларида учрайдиган монотерпеноидларнинг энг катта синфи ҳисобланади. Квант-кимёвий дискрипторлар ярим эмперик RM1 усулини қўллаш орқали ҳисобланди. Олинган модель иридоидларнинг гепатоҳимоя фаоллигини ёритиш учун фойдали ва уни янги иридоидларнинг гепатопротекторлик фаоллигига баҳо беришда қўлласа бўлади. Тадқиқотлар натижасида олинган модель нафақат яхши статистик кўрсаткич, балки яхши башорат қилиш қобилиятини ҳам кўрсатди. Моделнинг башорат қилиш кўрсаткичи (r2test) 0,99 ни ташкил қилади.

Русский

Данная статья посвящена исследованию 10 иридоидов с применением метода количественного соотношения структурной активности (КССА) для корреляции и прогнозирования гепатопротекторной активности иридоидов. Они относятся к самому большому классу монотерпеноидов, представляют собой широко распространенную группу веществ, встречающихся в различных растительных организмах. Квантово-химические дескрипторы были рассчитаны с помощью полуэмпирического подхода RM1. Полученная модель полезна для описания гепатозащитной активности иридоидов и может быть использована для оценки гепатозащитной активности новых иридоидов. Модель, полученная в нашем исследовании, продемонстрировала не только статистическую значимость, но и превосходную прогностическую способность. Предполагаемая прогностическая способность модели (r2test) для внешнего набора составляет 0,99.

English

This study is devoted to investigation of 10 iridoids applying quantitative structure-activity relationship analysis (QSAR) to correlate and predict their hepatoprotective activity. Iridoids, the largest class of monoterpenoids, are widespread group of substances occurring in various plant organisms. Quantum-chemical descriptors were calculated by semi-empirical RM1 approach. The obtained model is useful for description of iridoids hepatoprotective activity and can be used to estimate the hepatoprotective activity of new substituted iridoids. The model obtained in our study shows not only statistical significance, but also an excellent predictive ability. The estimated predictive ability (r 2 test) of the model for the external set is 0.99.

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