Unveiling the antiviral inhibitory activity of ebselen and ebsulfur derivatives on SARS-CoV-2 using machine learning-based QSAR, LB-PaCS-MD, and experimental assay

Unveiling the antiviral inhibitory activity of ebselen and ebsulfur derivatives on SARS-CoV-2 using machine learning-based QSAR, LB-PaCS-MD, and experimental assay

Abstract Ebsulfur and ebselen derivatives that were proven to be potent inhibitors against the main protease (MPro) of SARS-CoV-2 which is an essential enzyme for viral replication were chosen to study the quantitative structure–activity relationship (QSAR) analysis using a classical multiple linear...

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Main Authors: Silpsiri Sinsulpsiri, Yuji Nishii, Qing-Feng Xu-Xu, Masahiro Miura, Patcharin Wilasluck, Kanokwan Salamteh, Peerapon Deetanya, Kittikhun Wangkanont, Aphinya Suroengrit, Siwaporn Boonyasuppayakorn, Lian Duan, Ryuhei Harada, Kowit Hengphasatporn, Yasuteru Shigeta, Liyi Shi, Phornphimon Maitarad, Thanyada Rungrotmongkol
Format: Article
Language:English
Published: Nature Portfolio 2025-02-01
Series:Scientific Reports
Subjects:
Ebselen and ebsulfur derivatives
SARS-CoV-2 inhibitory activity
QSAR
Machine learning
LB-PaCS-MD
Online Access:https://doi.org/10.1038/s41598-025-91235-1
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https://doi.org/10.1038/s41598-025-91235-1

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