文献类型：期刊文献

英文题名：Effects of Computer Virtual Screening and Treatment Based on Pharmacophore BRD4-Targeted Small-Molecule Inhibitors on NSE and CA19-9 Levels in Patients with Liver Cancer

作者：Wang, Ying[1];Wang, Hongwei[1];Liang, Li[1];Jia, Chongyang[2]

第一作者：王莹

通信作者：Jia, CY[1]

机构：[1]Gansu Univ Chinese Med, Affiliated Hosp, Lanzhou 730020, Gansu, Peoples R China;[2]Second Peoples Hosp Lanzhou City, Lanzhou 730046, Gansu, Peoples R China

第一机构：甘肃中医药大学第二附属医院

通信机构：[1]corresponding author), Second Peoples Hosp Lanzhou City, Lanzhou 730046, Gansu, Peoples R China.

年份：2023

卷号：19

期号：7

起止页码：1295

外文期刊名：JOURNAL OF BIOMEDICAL NANOTECHNOLOGY

收录：;WOS:【SCI-EXPANDED(收录号:WOS:001068663000002)】；

语种：英文

外文关键词：Pharmacophore; BRD4-targeting Small-molecule Inhibitor; Virtual Screening; Liver Cancer; Tumour Marker; Computer

摘要：Objective: Neuron-specific enolase (NSE) and carbohydrate antigen 19-9 (CA19-9) levels were compared before and after treatment with brd4-targeting small-molecule inhibitors based on pharmacophores and computer technology to investigate an efficient virtual screening method for bromodomain protein 4 (brd4)-targeted small-molecule inhibitors. The purpose of this research was to examine the efficacy of pharmacophore screening and BRD4 targeting by small-molecule inhibitors in the management of liver cancer. Methods: Subjects included 106 individuals with hepatocellular cancer who were hospitalised between July 2019 and December 2021. Using a receiver operating characteristic (ROC) curve, we assessed the clinical relevance and utility of pharmacophor-based virtual screening for brd4-targeted small-molecule IP 203 8 0920 On: Tue 05 Sep 2023 06:23:45 inhibitors. The levels of the tumour markers NSE and CA19-9 weranalysed for changes using computational methods. Copyright: American Scientific Pub ishers Results: The pharmacophore model was built usingtheDeliveredHipHopby Ingetatechnique, and its results were validated and optimised utilising computational technology analysis. Twenty-four small-molecule classes were covered by the pharmacophore, and the number of mismatched pharmacodynamic characteristics was 0. The first eight pharmacophores each had two clusters of hydrophobic atoms, a hydrogen bond receptor, and an aromatic ring at its core. There were no changes to the pharmacodynamic characteristics, although their locations varied. False-positive and true-positive rates are depicted on the horizontal and vertical axes, respectively, in the figure below; the other two pharmacophore groups contained a hydrophobic cluster, a hydrogen bond receptor, and the centre of an aromatic ring. The ROC curve was quite consistent, as indicated by an AUC value close to 1, which was between 0 and 1. For pharmacophores 07 and 06, the area under the curve (AUC) was 0.949 and 0.955, respectively, very near to 1. Both the hydrophobic cluster and the hydrogen bond receptor are required for a pharmacophore to exist. The examination of pharmacodynamic definitions revealed a positive correlation between database reliability and element type (P < 0.05). Compared to pre-healing levels, post-healing CA19-9 and NSE levels were statistically considerably reduced (P < 0.05). Conclusions: The assessment approach was highly accurate and specific, and the pharmacophore-based virtual screening method and computer technology for brd4-targeting small-molecule inhibitors were of great benefit in the regulation of the cell cycle and the process of cell proliferation. Effective treatment modalities can be created to increase levels of tumour markers NSE and CA19-9, and pharmacophore and computational-based small-molecule inhibitors of brd4 can be employed as crucial virtual screening criteria for the evaluation of liver cancer.