CVDHD: a cardiovascular disease herbal database for drug discovery and network pharmacology

Journal of Cheminformatics
Jiangyong GuXiaojie Xu

Abstract

Cardiovascular disease (CVD) is the leading cause of death and associates with multiple risk factors. Herb medicines have been used to treat CVD long ago in china and several natural products or derivatives (e.g., aspirin and reserpine) are most common drugs all over the world. The objective of this work was to construct a systematic database for drug discovery based on natural products separated from CVD-related medicinal herbs and to research on action mechanism of herb medicines. The cardiovascular disease herbal database (CVDHD) was designed to be a comprehensive resource for virtual screening and drug discovery from natural products isolated from medicinal herbs for cardiovascular-related diseases. CVDHD comprises 35230 distinct molecules and their identification information (chemical name, CAS registry number, molecular formula, molecular weight, international chemical identifier (InChI) and SMILES), calculated molecular properties (AlogP, number of hydrogen bond acceptor and donors, etc.), docking results between all molecules and 2395 target proteins, cardiovascular-related diseases, pathways and clinical biomarkers. All 3D structures were optimized in the MMFF94 force field and can be freely accessed. CVDHD integrated ...Continue Reading

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Citations

Apr 17, 2014·Journal of Cheminformatics·Jinlong RuLing Yang
May 27, 2015·Cell Proliferation·Tao XieJian Huang
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Sep 2, 2020·Natural Product Reports·Ruihan ZhangWeilie Xiao
Mar 10, 2020·Evidence-based Complementary and Alternative Medicine : ECAM·Zhuchen ZhouYuyan Zhang
Dec 25, 2019·Journal of Chemical Information and Modeling·Thanh-Hoang Nguyen-VoLy Le
Mar 6, 2021·Journal of Biomolecular Structure & Dynamics·Duaa Ahmad KhanTuba Gonenc
Oct 3, 2020·Pharmacological Research : the Official Journal of the Italian Pharmacological Society·Li ShenBairong Shen
Feb 9, 2018·Journal of Chemical Information and Modeling·Zhihong LiuJun Xu

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Methods Mentioned

BETA
X-ray
NMR

Software Mentioned

autodock4
Cytoscape
Open Babel
InChIKey
Discovery Studio
Apache Tomcat
CentiBin
CVDHD

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