Application of Bevantol as AIBP inhibitor based on virtual screening

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...

AI Technical Summary

Problems solved by technology

[0003] The specific structure and amino acid position of AIBP binding to apoA-1 to exert its biological function have not yet been elucidated

Images