Exploring 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.

ABSTRACT: 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 HCCs

SUBMITTER: Yang Z 

PROVIDER: S-EPMC9652097 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature