Application of Bevantol as AIBP inhibitor based on virtual screening

A technology of inhibitor and homology simulation, applied in the field of medical research, which can solve the problems such as specific structures and amino acid sites that have not yet been elucidated

Pending Publication Date: 2020-03-27
NANTONG UNIVERSITY
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  • Abstract
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Problems solved by technology

[0003] The specific structure and amino acid position of AIBP bindi...

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  • Application of Bevantol as AIBP inhibitor based on virtual screening
  • Application of Bevantol as AIBP inhibitor based on virtual screening
  • Application of Bevantol as AIBP inhibitor based on virtual screening

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Embodiment Construction

[0040] In order to make the technical problems, technical solutions and advantages to be solved by the present invention clearer, the following will describe in detail with reference to the drawings and specific embodiments.

[0041] An embodiment of the present invention provides an application of Bevantolol as an AIBP inhibitor based on molecular docking and molecular dynamics simulation screening.

[0042] In a further embodiment, the simulated screened Bevantolol can inhibit the interaction between AIBP and apoA-I.

[0043]In a further embodiment, the simulated screened Bevantolol binds to the unique Yje_N domain of AIBP to inhibit the interaction between AIBP and apoA-I, thereby inhibiting the outflow of cholesterol from the cell.

[0044] An embodiment of the present invention is also a method for screening Bevantolol as an AIBP inhibitor based on molecular docking and molecular dynamics simulation, including the following process:

[0045] (1) Obtain the AIBP protein s...

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Abstract

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

Description

technical field [0001] The invention belongs to the technical field of medical research, and in particular relates to the application of Bevantolol as an AIBP inhibitor based on molecular docking and molecular dynamics simulation screening and a simulation screening method. Background technique [0002] Apolipoprotein A-1 binding protein (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 of patients with ischemic heart disease; AIBP can inhibit the occurrence and development of lipid metabolism disorders such as familial mixed hyperlipidemia; AIBP content in platelets in patients with deep vein thrombosis increases and inhibits thrombus formation; AIBP can also regulate cholesterol levels in human umbilical vein endothelial cells and zebra...

Claims

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Application Information

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IPC IPC(8): G16B15/30G16B30/00G16B35/20
CPCG16B15/30G16B30/00G16B35/20
Inventor 孙荣毛仁芳范义辉
Owner NANTONG UNIVERSITY
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