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Repurposing drugs for the human dopamine transporter through WHALES descriptors-based virtual screening and bioactivity evaluation

Ding Luo Zhou Sha Junli Mao Jialing Liu Yue Zhou Haibo Wu Weiwei Xue

药物分析学报（英文）2025，Vol.15Issue(8)：1916-1925,10.

药物分析学报（英文）2025，Vol.15Issue(8)：1916-1925,10.DOI:10.1016/j.jpha.2025.101368

Repurposing drugs for the human dopamine transporter through WHALES descriptors-based virtual screening and bioactivity evaluation

Ding Luo ¹Zhou Sha ²Junli Mao ¹Jialing Liu ¹Yue Zhou ¹Haibo Wu ²Weiwei Xue¹

作者信息

1. School of Pharmaceutical Sciences,Chongqing Key Laboratory of Natural Product Synthesis and Drug Research,Chongqing University,Chongqing,401331,China
2. School of Life Sciences,Chongqing University,Chongqing,401331,China
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摘要

关键词

Dopamine transporter/Drug repurposing/Molecular descriptors/Virtual screening/Molecular dynamics simulation

Key words

Dopamine transporter/Drug repurposing/Molecular descriptors/Virtual screening/Molecular dynamics simulation

引用本文复制引用

Ding Luo,Zhou Sha,Junli Mao,Jialing Liu,Yue Zhou,Haibo Wu,Weiwei Xue..Repurposing drugs for the human dopamine transporter through WHALES descriptors-based virtual screening and bioactivity evaluation[J].药物分析学报（英文）,2025,15(8):1916-1925,10.

基金项目

This work was supported by the Natural Science Foundation of China(Grant No.:21505009),the Natural Science Foundation of Chongqing,China(Grant No.:2023NSCQ-MSX0140),and the Open Project of Central Nervous System Drug Key Laboratory of Sichuan Province,China(Grant No.:230012-01SZ).We thank Prof.Xiaojun Yao at Macao Polytechnic University(Macao,China)for help and discussion on docking study. （Grant No.:21505009）

药物分析学报（英文）

ISSN：2095-1779

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