biostudies-literatureYang ZNational Natural Science Foundation of China106288https://www.ebi.ac.uk/biostudies/studies/S-EPMC9652097biostudies-literatureUnknown151(Pt A)SARS-CoV-2 M^pro (Mpro) is the critical cysteine protease in coronavirus viral replication. Tea polyphenols are effective M^pro 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 HCCsComputers in biology and medicineExploring new catechin derivatives as SARS-CoV-2 M^pro inhibitors from tea by molecular networking, surface plasma resonance, enzyme inhibition, induced fit docking, and metadynamics simulations.PMC965209731972462Yang ZChu GXYang YLiu JZQi YBao GHWang WChen CHfalseExploring new catechin derivatives as SARS-CoV-2 M^pro inhibitors from tea by molecular networking, surface plasma resonance, enzyme inhibition, induced fit docking, and metadynamics simulations.SARS-CoV-2 M^pro (Mpro) is the critical cysteine protease in coronavirus viral replication. Tea polyphenols are effective M^pro 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 HCCs2022-01-01T00:00:00Z2022 Dec2026-05-31T23:01:06.327Z2024-11-15T00:46:45.65ZS-EPMC96520973640197010.1016/j.compbiomed.2022.106288