title: ÐÐ·ÑÑÐµÐ½Ð¸Ðµ Ð²Ð·Ð°Ð¸Ð¼Ð¾Ð´ÐµÐ¹ÑÑÐ²Ð¸Ñ ÐÐÐ Ñ Ð°Ð»ÐºÐ°Ð»Ð¾Ð¸Ð´Ð°Ð¼Ð¸ Ð¸Ð·Ð¾Ñ Ð¸Ð½Ð¾Ð»Ð¸Ð½Ð¾Ð²Ð¾Ð³Ð¾ ÑÑÐ´Ð° in silico
title: Ð²ÑÐ¿ÑÑÐºÐ½Ð°Ñ ÐºÐ²Ð°Ð»Ð¸ÑÐ¸ÐºÐ°ÑÐ¸Ð¾Ð½Ð½Ð°Ñ ÑÐ°Ð±Ð¾ÑÐ° Ð±Ð°ÐºÐ°Ð»Ð°Ð²ÑÐ°
titleType: Subtitle
title: Study of the interaction of DNA with alkaloids of the isoquinoline series in silico
Creators: name: ÐÑÑÑÐ¸Ð½, ÐÐ¸ÐºÑÐ¾Ñ
Publisher: name: Ð¡Ð°Ð½ÐºÑ-ÐÐµÑÐµÑÐ±ÑÑÐ³ÑÐºÐ¸Ð¹ Ð¿Ð¾Ð»Ð¸ÑÐµÑÐ½Ð¸ÑÐµÑÐºÐ¸Ð¹ ÑÐ½Ð¸Ð²ÐµÑÑÐ¸ÑÐµÑ ÐÐµÑÑÐ° ÐÐµÐ»Ð¸ÐºÐ¾Ð³Ð¾
Year: 2019
Subjects: ÐÐÐ
Ð°Ð»ÐºÐ°Ð»Ð¾Ð¸Ð´Ñ Ð¸Ð·Ð¾Ñ Ð¸Ð½Ð¾Ð»Ð¸Ð½Ð¾Ð²Ð¾Ð³Ð¾ ÑÑÐ´Ð°
Ð´Ð¾ÐºÐ¸Ð½Ð³
ÐÐ/ÐÐ
Ð¼Ð¾Ð»ÐµÐºÑÐ»ÑÑÐ½Ð°Ñ Ð´Ð¸Ð½Ð°Ð¼Ð¸ÐºÐ°
DNA
isoquinoline alkaloids
QM/MM
docking
moleÑular dynamics

description: ÐÐ±ÑÐµÐºÑÐ°Ð¼Ð¸ Ð¸ÑÑÐ»ÐµÐ´Ð¾Ð²Ð°Ð½Ð¸Ñ Ð´Ð°Ð½Ð½Ð¾Ð¹ ÑÐ°Ð±Ð¾ÑÑ ÑÐ²Ð»ÑÑÑÑÑ Ð¸ Ð°Ð»ÐºÐ°Ð»Ð¾Ð¸Ð´Ñ Ð¸Ð·Ð¾ÑÐ¸Ð½Ð¾Ð»Ð¸Ð½Ð¾Ð²Ð¾Ð³Ð¾ ÑÑÐ´Ð°: Ð¸Ð½Ð´Ð¾Ð»ÑÐ½ÑÐµ Ð¿ÑÐ¾Ð¸Ð·Ð²Ð¾Ð´Ð½ÑÐµ Ð¸Ð·Ð¾ÑÐ¸Ð½Ð¾Ð»Ð¸Ð½Ð° Ð¸ Ð¿Ð¸ÑÑÐ¾Ð»Ð¾-Ð¸Ð·Ð¾ÑÐ¸Ð½Ð¾Ð»Ð¸Ð½Ñ.
Ð¦ÐµÐ»Ñ Ð¼Ð¾Ð»ÐµÐºÑÐ»ÑÑÐ½Ð¾Ð³Ð¾ Ð¼Ð¾Ð´ÐµÐ»Ð¸ÑÐ¾Ð²Ð°Ð½Ð¸Ñ â ÑÑÑÐ°Ð½Ð¾Ð²Ð»ÐµÐ½Ð¸Ðµ Ð¼ÐµÑÐ°Ð½Ð¸Ð·Ð¼Ð° ÑÐ²ÑÐ·ÑÐ²Ð°Ð½Ð¸Ñ Ð°Ð»ÐºÐ°Ð»Ð¾Ð¸Ð´Ð¾Ð² Ð¸Ð·Ð¾ÑÐ¸Ð½Ð¾Ð»Ð¸Ð½Ð¾Ð²Ð¾Ð³Ð¾ ÑÑÐ´Ð° Ñ Ð¼Ð¾Ð»ÐµÐºÑÐ»Ð¾Ð¹ ÐÐÐ Ð² Ð·Ð°Ð²Ð¸ÑÐ¸Ð¼Ð¾ÑÑÐ¸ Ð¾Ñ Ð·Ð°Ð¼ÐµÑÑÐ¸ÑÐµÐ»ÐµÐ¹ Ð² Ð¸Ñ ÑÑÑÑÐºÑÑÑÐ°Ñ. ÐÑÑÐ»ÐµÐ´Ð¾Ð²Ð°Ð½Ð¸Ðµ Ð²Ð·Ð°Ð¸Ð¼Ð¾Ð´ÐµÐ¹ÑÑÐ²Ð¸Ñ ÐÐÐ Ñ Ð°Ð»ÐºÐ°Ð»Ð¾Ð¸Ð´Ð°Ð¼Ð¸ Ð¿ÑÐ¾Ð²Ð¾Ð´Ð¸Ð»Ð¾ÑÑ Ñ Ð¿Ð¾Ð¼Ð¾ÑÑÑ ÐÐ/ÐÐ Ð´Ð¾ÐºÐ¸Ð½Ð³Ð° Ð¸ Ð¼Ð¾Ð»ÐµÐºÑÐ»ÑÑÐ½Ð¾Ð¹ Ð´Ð¸Ð½Ð°Ð¼Ð¸ÐºÐ¸.
Ð Ð¿ÑÐ¾ÑÐµÑÑÐµ Ð´Ð¾ÐºÐ¸Ð½Ð³Ð° Ð¾ÑÑÑÐµÑÑÐ²Ð»ÑÐ½ Ð¾ÑÐ±Ð¾Ñ Ð¿Ð¾Ð· Ð»Ð¸Ð³Ð°Ð½Ð´Ð¾Ð². ÐÐ°Ð¸Ð±Ð¾Ð»ÐµÐµ Ð¿ÑÐµÐ´Ð¿Ð¾ÑÑÐ¸ÑÐµÐ»ÑÐ½ÑÐ¼ Ð¾ÐºÐ°Ð·Ð°Ð»Ð¾ÑÑ Ð²Ð·Ð°Ð¸Ð¼Ð¾Ð´ÐµÐ¹ÑÑÐ²Ð¸Ðµ Ñ ÐÐÐ Ð¿Ð¾ ÐºÐ¾Ð¼Ð±Ð¸Ð½Ð¸ÑÐ¾Ð²Ð°Ð½Ð½Ð¾Ð¼Ñ Ð¼ÐµÑÐ°Ð½Ð¸Ð·Ð¼Ñ Ñ Ð¿ÑÐµÐ¾Ð±Ð»Ð°Ð´Ð°Ð½Ð¸ÐµÐ¼ Ð¸Ð½ÑÐµÑÐºÐ°Ð»ÑÑÐ¸Ð¸. Ð£ÑÑÐ°Ð½Ð¾Ð²Ð»ÐµÐ½Ð° ÑÐ¾Ð»Ñ Ð·Ð°Ð¼ÐµÑÑÐ¸ÑÐµÐ»ÐµÐ¹ Ð² Ð°Ð»ÐºÐ°Ð»Ð¾Ð¸Ð´Ð°Ñ Ð² Ð¾Ð±ÑÐ°Ð·Ð¾Ð²Ð°Ð½Ð¸Ð¸ Ð½ÐµÐºÐ¾Ð²Ð°Ð»ÐµÐ½ÑÐ½ÑÑ Ð²Ð·Ð°Ð¸Ð¼Ð¾Ð´ÐµÐ¹ÑÑÐ²Ð¸Ð¹ Ñ ÐÐÐ. Ð ÑÐ¾Ð´Ðµ Ð¿ÑÐ¾ÑÐµÐ´ÑÑÑ Ð¼Ð¾Ð»ÐµÐºÑÐ»ÑÑÐ½Ð¾Ð¹ Ð´Ð¸Ð½Ð°Ð¼Ð¸ÐºÐ¸ Ð¿ÑÐ¾Ð²ÐµÑÐµÐ½Ð° ÑÑÑÐ¾Ð¹ÑÐ¸Ð²Ð¾ÑÑÑ Ð¾ÑÐ¾Ð±ÑÐ°Ð½Ð½ÑÑ ÐºÐ¾Ð¼Ð¿Ð»ÐµÐºÑÐ¾Ð². Ð¡ Ð¿Ð¾Ð¼Ð¾ÑÑÑ ÐºÐ»Ð°ÑÑÐµÑÐ¸Ð·Ð°ÑÐ¸Ð¸ Ð¿Ð¾Ð»ÑÑÐµÐ½Ð½ÑÑ ÑÑÐ°ÐµÐºÑÐ¾ÑÐ¸Ð¹ Ð²ÑÐ´ÐµÐ»ÐµÐ½Ñ Ð½Ð°Ð¸Ð±Ð¾Ð»ÐµÐµ ÑÐ°ÑÑÐ¾ Ð²ÑÑÑÐµÑÐ°ÑÑÐ¸ÐµÑÑ ÑÑÑÑÐºÑÑÑÑ.
description: The objects of study are DNA and isoquinoline alkaloids: indole derivatives of isoquinoline and pyrroloisoquinolines. The goal of molecular modeling is to establish the mechanism of binding of the isoquinoline alkaloids with the DNA molecule depending on the substituents in their structures. The study of the interaction of DNA with alkaloids was carried out using QM/MM docking and molecular dynamics.
In the process of docking, the selection of poses of ligands was carried out. The most preferred was the interaction with DNA by a combined mechanism with a predominance of intercalation. Alkaloids have been established to provide DNA binding. During the molecular dynamics procedure, the stability of the selected complexes is established. The role of substituents in alkaloids in the formation of non-covalent interactions with DNA has been established. During the molecular dynamics procedure, the stability of the selected complexes was tested. Using clustering of the trajectories, the most frequently encountered structures were identified.