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Discovery of a potential CERS2 inhibitor: hit compound identification via structure-based virtual screening and molecular dynamics simulations.

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Title: Discovery of a potential CERS2 inhibitor: hit compound identification via structure-based virtual screening and molecular dynamics simulations.
Authors: Yu B; Sphingolipid Metabolism and Aging, Jiangxi Key Laboratory of Aging and Disease, Human Aging Research Institute (HARI) and School of Life Science, Nanchang University, Nanchang, 330031, Jiangxi, China., Mo S; Sphingolipid Metabolism and Aging, Jiangxi Key Laboratory of Aging and Disease, Human Aging Research Institute (HARI) and School of Life Science, Nanchang University, Nanchang, 330031, Jiangxi, China., Chen Y; Sphingolipid Metabolism and Aging, Jiangxi Key Laboratory of Aging and Disease, Human Aging Research Institute (HARI) and School of Life Science, Nanchang University, Nanchang, 330031, Jiangxi, China., Hua Y; School of Basic Medical Sciences, Nanchang University, Nanchang, 330031, Jiangxi, China., Che T; School of Basic Medical Sciences, Nanchang University, Nanchang, 330031, Jiangxi, China., Zhang J; School of Basic Medical Sciences, Nanchang University, Nanchang, 330031, Jiangxi, China., Futerman AH; Department of Biomolecular Sciences, Weizmann Institute of Science, Rehovot, Israel., Duan J; Sphingolipid Metabolism and Aging, Jiangxi Key Laboratory of Aging and Disease, Human Aging Research Institute (HARI) and School of Life Science, Nanchang University, Nanchang, 330031, Jiangxi, China. duan.jingjing@ncu.edu.cn.
Source: Molecular diversity [Mol Divers] 2026 Aug; Vol. 30 (4), pp. 5411-5424. Date of Electronic Publication: 2026 Jan 03.
Publication Type: Journal Article
Journal Info: Publisher: ESCOM Science Publishers Country of Publication: Netherlands NLM ID: 9516534 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1573-501X (Electronic) Linking ISSN: 13811991 NLM ISO Abbreviation: Mol Divers Subsets: MEDLINE
Database: MEDLINE Ultimate
Description
ISSN:1573-501X
DOI:10.1007/s11030-025-11436-8