更新于：2024-11-21

Acetyldigitoxin

乙酰洋地黄毒甙

更新于：2024-11-21

概要

概要

基本信息

药物类型

小分子化药

别名

Acylanid

靶点-

作用机制-

治疗领域-

在研适应症-

非在研适应症-

原研机构

Novartis Pharmaceuticals Corp.

在研机构-

非在研机构

Novartis Pharmaceuticals Corp.

最高研发阶段撤市

首次获批日期

美国 (1975-04-24)

最高研发阶段(中国)-

特殊审评-

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结构

分子式C43H66O14

InChIKeyHPMZBILYSWLILX-UMDUKNJSSA-N

CAS号1111-39-3

关联

100 项与乙酰洋地黄毒甙相关的临床结果

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100 项与乙酰洋地黄毒甙相关的转化医学

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100 项与乙酰洋地黄毒甙相关的专利（医药）

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110

项与乙酰洋地黄毒甙相关的文献（医药）

2022-06-01·Journal of Chemical Sciences4区 · 化学

Applying polypharmacology approach for drug repurposing for SARS-CoV2

4区 · 化学

Article

作者: Nagamani, Selvaraman ; Kiewhuo, Kikrusenuo ; Gaur, Anamika Singh ; Subramanian, Venkatesan ; Priyadarsinee, Lipsa ; Rawal, Ravindra K ; Sarma, Himakshi ; Jamir, Esther ; Sastry, G Narahari ; Murugan, Natarajan Arul

Exploring the new therapeutic indications of known drugs for treating COVID-19, popularly known as drug repurposing, is emerging as a pragmatic approach especially owing to the mounting pressure to control the pandemic. Targeting multiple targets with a single drug by employing drug repurposing known as the polypharmacology approach may be an optimised strategy for the development of effective therapeutics. In this study, virtual screening has been carried out on seven popular SARS-CoV-2 targets (3CL^pro, PL^pro, RdRp (NSP12), NSP13, NSP14, NSP15, and NSP16). A total of 4015 approved drugs were screened against these targets. Four drugs namely venetoclax, tirilazad, acetyldigitoxin, and ledipasvir have been selected based on the docking score, ability to interact with four or more targets and having a reasonably good number of interactions with key residues in the targets. The MD simulations and MM-PBSA studies showed reasonable stability of protein-drug complexes and sustainability of key interactions between the drugs with their respective targets throughout the course of MD simulations. The identified four drug molecules were also compared with the known drugs namely elbasvir and nafamostat. While the study has provided a detailed account of the chosen protein-drug complexes, it has explored the nature of seven important targets of SARS-CoV-2 by evaluating the protein-drug complexation process in great detail.Graphical abstractDrug repurposing strategy against SARS-CoV2 drug targets. Computational analysis was performed to identify repurposable approved drug candidates against SARS-CoV2 using approaches such as virtual screening, molecular dynamics simulation and MM-PBSA calculations. Four drugs namely venetoclax, tirilazad, acetyldigitoxin, and ledipasvir have been selected as potential candidates.Supplementary InformationThe online version contains supplementary material available at 10.1007/s12039-022-02046-0.

2020-11-21·Journal of Biomolecular Structure and Dynamics

Identifying potential entry inhibitors for emerging Nipah virus by molecular docking and chemical-protein interaction network

Article

作者: Randhawa, Vinay ; Kumar, Manoj ; Pathania, Shivalika

Nipah Virus (NiV) is a newly emergent paramyxovirus that has caused various outbreaks in Asian countries. Despite its acute pathogenicity and lack of approved therapeutics for human use, there is an urgent need to determine inhibitors against NiV. Hence, this work includes prospection of potential entry inhibitors by implementing an integrative structure- and network-based drug discovery approach. FDA-approved drugs were screened against attachment glycoprotein (NiV-G, PDB: 2VSM), one of the prime targets to inhibit viral entry, using a molecular docking approach that was benchmarked both on CCDC/ASTEX and known NIV-G inhibitor set. The predicted small molecules were prioritized on the basis of topological analysis of the chemical-protein interaction network, which was inferred by integrating the drug-target network, NiV-human interaction network, and human protein-protein interaction network. A total of 17 drugs were predicted to be NiV-G inhibitors using molecular docking studies that were further prioritized to 3 novel leads - Nilotinib, Deslanoside and Acetyldigitoxin - on the basis of topological analysis of inferred chemical-protein interaction network. While Deslanoside and Acetyldigitoxin belong to an already known class of anti-NiV inhibitors, Nilotinib belongs to Benzenoids chemical class that has not been reported hitherto for developing anti-NiV inhibitors. These identified drugs are expected to be successful in further experimental evaluation and therefore could be used for anti-Nipah drug discovery. Apart, we also obtained various insights into the underlying chemical-protein interaction network, based on which several important network nodes were predicted. The applicability of our proposed approach was also demonstrated by prospecting for anti-NiV phytochemicals on an independent dataset.Communicated by Ramaswamy H. Sarma.

1999-09-01·Analytical Chemistry1区 · 化学

Characterization of Minor Site Probes for Human Serum Albumin by High-Performance Affinity Chromatography

1区 · 化学

Article

作者: Hage, David S. ; Sengupta, Arundhati

This study used high-performance affinity chromatography (HPAC) and immobilized human serum albumin (HSA) columns to examine the specificity and cross-reactivity of various compounds that have been proposed as markers for the minor binding sites of HSA. These agents included acetyldigitoxin and digitoxin as probes for the digitoxin site, phenol red as a probe for the bilirubin site, and cisor trans-clomiphene as markers for the tamoxifen site. None of these probes showed any significant binding at HSA's indole-benzodiazepine site. However, phenol red did bind at the warfarin-azapropazone site of HSA, and cis/trans-clomiphene gave positive allosteric effects caused by the binding of warfarin to HSA. Digitoxin and acetyldigitoxin were found to bind to a common, unique region on HSA; cis- and trans-clomiphene also appeared to interact at a unique site, although trans-clomiphene displayed additional direct competition with phenol red. From these results it was possible to develop a model that described the general relationship between these binding regions on HSA. This information should be useful in future studies that employ HPAC for characterizing the binding of HSA to other drugs or clinical agents.

100 项与乙酰洋地黄毒甙相关的药物交易

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