PloS one · 2024
Elucidating the monoamine oxidase B inhibitory effect of kaurene diterpenoids from Xylopia aethiopica: An in silico approach.
Источник пометил эту публикацию как отозванную.
СтатьяОтозванная публикацияНазвание и аннотация: Перевод пока не подготовлен
Обработка статьи · этапы, ошибки и управление
Загрузка состояния…
Ошибки и ограничения
История · было → стало
Состояние обновляется каждые 5 секунд, пока блок открыт. Процент показывается только там, где известен объём работы. Пауза останавливает продолжение этапа; текущий запрос к источнику может завершиться.
Famuyiwa Funmilayo Gladys, Patil Rajesh B, Famuyiwa Samson Oluwaseyi, Olayemi Uduak Ime, Olanudun Esther Aina, Bhongade Bhoomendra A, Sangshetti Jaiprakash N, Shalom Esther Oluwatosin, Vakare Suvarna N, Musa Mohammed Sakib, Moin Abu Tayab, Uddin Mohammad Helal, Faloye Kolade Olatubosun
Аннотация
Parkinson disease is a neurogenerative disease common in adults and results in different kinds of memory dysfuntions. This study evaluated the monoamine oxidase B (MAO-B) inhibitory potential of kaurane diterpenoids previously isolated from Xylopia aethiopica through comprehensive computational approaches. Molecular docking study and molecular dynamics simulation were used to access the binding mode and interaction of xylopic acid and MAO-B enzyme. The ADMET properties of the phytochemical were evaluated to provide information on its druggability. The molecular docking and molecular dynamics simulation revealed xylopic acid as potential MAO-B inhibitor due to the good binding energy elicited and stability throughout the 100 ns simulation period. The ADMET properties of the ligand showed it as a promising drug candidate. The study recommend further comprehensive in vitro investigation towards the development of xylopic acid as potent MAO-B inhibitor.