{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Yang Z"],"funding":["National Natural Science Foundation of China"],"pagination":["106288"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9652097"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["151(Pt A)"],"pubmed_abstract":["SARS-CoV-2 M<sup>pro</sup> (Mpro) is the critical cysteine protease in coronavirus viral replication. Tea polyphenols are effective M<sup>pro</sup> inhibitors. Therefore, we aim to isolate and synthesize more novel tea polyphenols from Zhenghedabai (ZHDB) white tea methanol-water (MW) extracts that might inhibit COVID-19. Through molecular networking, 33 compounds were identified and divided into 5 clusters. Further, natural products molecular network (MN) analysis showed that MN1 has new phenylpropanoid-substituted ester-catechin (PSEC), and MN5 has the important basic compound type hydroxycinnamoylcatechins (HCCs). Thus, a new PSEC (1, PSEC636) was isolated, which can be further detected in 14 green tea samples. A series of HCCs were synthesized (2-6), including three new acetylated HCCs"],"journal":["Computers in biology and medicine"],"pubmed_title":["Exploring new catechin derivatives as SARS-CoV-2 M<sup>pro</sup> inhibitors from tea by molecular networking, surface plasma resonance, enzyme inhibition, induced fit docking, and metadynamics simulations."],"pmcid":["PMC9652097"],"funding_grant_id":["31972462"],"pubmed_authors":["Yang Z","Chu GX","Yang Y","Liu JZ","Qi Y","Bao GH","Wang W","Chen CH"],"additional_accession":[]},"is_claimable":false,"name":"Exploring new catechin derivatives as SARS-CoV-2 M<sup>pro</sup> inhibitors from tea by molecular networking, surface plasma resonance, enzyme inhibition, induced fit docking, and metadynamics simulations.","description":"SARS-CoV-2 M<sup>pro</sup> (Mpro) is the critical cysteine protease in coronavirus viral replication. Tea polyphenols are effective M<sup>pro</sup> inhibitors. Therefore, we aim to isolate and synthesize more novel tea polyphenols from Zhenghedabai (ZHDB) white tea methanol-water (MW) extracts that might inhibit COVID-19. Through molecular networking, 33 compounds were identified and divided into 5 clusters. Further, natural products molecular network (MN) analysis showed that MN1 has new phenylpropanoid-substituted ester-catechin (PSEC), and MN5 has the important basic compound type hydroxycinnamoylcatechins (HCCs). Thus, a new PSEC (1, PSEC636) was isolated, which can be further detected in 14 green tea samples. A series of HCCs were synthesized (2-6), including three new acetylated HCCs","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Dec","modification":"2026-05-31T23:01:06.327Z","creation":"2024-11-15T00:46:45.65Z"},"accession":"S-EPMC9652097","cross_references":{"pubmed":["36401970"],"doi":["10.1016/j.compbiomed.2022.106288"]}}