Ukr.Biochem.J. 2023; Том 95, № 2, березень-квітень, c. 93-105

doi: https://doi.org/10.15407/ubj95.02.093

Циклічні RGD-вмісні пептиди: in silico дослідження проти BCL-X(L)

14.07.2023   Uncategorized   No comments

A. K. Oyebamiji1*, E. T. Akintayo1,2, C. O. Akintayo1,3*,
H. O. Aworinde4, O. D. Adekunle1, S. A. Akintelu5,6*

1Industrial Chemistry Programme, Bowen University, Iwo, Osun State, Nigeria;
*e-mail: abeloyebamiji@gmail.com;
2Department of Chemistry, Ekiti State University, Ado-Ekiti, Nigeria;
3Department of Chemistry, Federal University, Oye-Ekiti, Ekiti State, Nigeria;
*e-mail: cecilia.akintayo@bowen.edu.ng;
4College of Computing and Communication Studies, Bowen University, Iwo, Nigeria;
5School of Chemistry and Chemical Engineering,
Beijing Institute of Technology, Beijing, China;
6Department of Pure and Applied Chemistry, Ladoke Akintola University
of Technology, Ogbomoso, Oyo State, Nigeria;
*e-mail: akintelusundayadewale@gmail.com

Отримано: 08 березня 2022; Виправлено: 28 квітня 2023;
Затверджено: 05 червня 2023; Доступно онлайн: 20 червня 2023

Циклічні пептиди привертають увагу можливим застосуванням у лікуванні раку. Ми перевірили здатність шести циклічних RGD-вмісних пептидів інгібувати надвелику В-клітинну лімфому (Bcl-XL) (PDB ID: 3zk6) з використанням методу in silico. Додавання електроноакцепторної групи (–Cl) до сполуки на основі циклічних RGD-вмісних пептидів спричиняло радикальне покращення міцності водневого зв’язку з Arg139 у Bcl-XL з Arg139. Було виявлено, що сполука F з -9,2 ккал/моль розташована в найкращому місці стикування в кишені зв’язування Bcl-XL і має більшу потенційну протиракову здатність, ніж інші досліджувані сполуки, а також контрольна сполука (доксорубіцин). Властивості сполуки F і доксорубіцину були досліджені за допомогою програми ADMET. Наші результати відкривають можливості для проектування та розробки бібліотеки ефективних циклічних RGD-вмісних пептидів на основі лікарських речовин як потенційних протиракових агентів.

Ключові слова: , , , , ,

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