Application of Irinotecan based on simulation screening as AIBP inhibitor

A technology of inhibitors and aspects, applied in the field of medical research, can solve problems such as the unclarification of amino acid sites in specific structures

Pending Publication Date: 2020-03-20
NANTONG UNIVERSITY
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  • Abstract
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  • Claims
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Problems solved by technology

[0003] At present, the specific structure and amino acid position of AIBP binding to apo A-1 to exert its biological function have not been elucidated

Method used

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  • Application of Irinotecan based on simulation screening as AIBP inhibitor
  • Application of Irinotecan based on simulation screening as AIBP inhibitor
  • Application of Irinotecan based on simulation screening as AIBP inhibitor

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Embodiment Construction

[0037] In order to make the technical problems, technical solutions and advantages to be solved by the present invention clearer, a detailed description will be given below in conjunction with the accompanying drawings and specific embodiments.

[0038] The invention provides the application of Irinotecan as an AIBP inhibitor based on molecular docking and molecular dynamics simulation screening. Among them, Irinotecan inhibits the interaction between AIBP and apoA-I.

[0039] Furthermore, an application for screening AIBP inhibitors based on virtual screening, molecular docking, and molecular dynamics simulation. The simulated screening of Irinotecan binds to the unique Yje_N domain of AIBP to inhibit the interaction between AIBP and apoA-I, thereby inhibiting cholesterol from Flow out of the cell.

[0040] Predicting Irinotecan as an inhibitor of the interaction between AIBP and apoA-I is based on molecular docking and molecular dynamics simulations and found that Irinotecan can b...

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Abstract

The invention provides an application of Irinotecan based on molecular docking and molecular dynamics simulation screening as an AIBP inhibitor, and the Irinotecan is used for inhibiting interaction between AIBP and apoA-I, so that cholesterol is inhibited from flowing out of cells. The invention also provides a method for Irinotecan as an AIBP inhibitor based on molecular docking and molecular dynamics simulation screening. The method comprises the following steps: obtaining an AIBP protein structure through homologous simulation, and downloading a small molecular structure data set for docking, a molecular docking process and molecular dynamics simulation in a ZINC database. According to the method, the structure of AIBP is obtained through homologous simulation, the virtual screening isconducted on FDA authenticated drugs through molecular docking and molecular dynamics simulation on the basis of the new thought of old drugs, and it is found that Irinotecan can be stably bonded toa bonding interface of AIBP and apoA-I; or cholesterol can be inhibited from flowing out of cells, and the new application of the Irinotecan is excavated.

Description

Technical field [0001] The invention belongs to the technical field of medical research, and specifically relates to the application of Irinotecan as an AIBP inhibitor based on molecular docking and molecular dynamics simulation screening and a simulation screening method. Background technique [0002] Apo A-1 binding protein (AIBP) is a secreted protein that can bind to apoA-1. In recent years, a large number of studies have found that AIBP is related to the occurrence and development of cardiovascular diseases. Studies have confirmed that AIBP is highly expressed in myocardial tissue in patients with ischemic heart disease; AIBP can inhibit the occurrence and development of lipid metabolism disorders such as familial mixed hyperlipidemia; AIBP in the platelets of patients with deep vein thrombosis increases and inhibits thrombosis; AIBP can also regulate the cholesterol levels of human umbilical vein endothelial cells and zebrafish embryos, and inhibit vascular endothelial gro...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/50G16B20/00
CPCG16B20/00G16C20/50
Inventor 毛仁芳范义辉孙荣
Owner NANTONG UNIVERSITY
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