Screening of active ingredients from traditional Chinese medicine against the novel Coronavirus based on molecular docking

ABSTRACT

ADMEN prediction was used to perform the first round screening from Traditional Chinese Medicine Database and Analysis Platform(TCMSP). then VASARA and molecular docking were used to screen again based on targets spike glyoprotein and angiotensin converting enzyme 2. and finally the interaction between target and drug was analyzed. 425 candidate ingredients of traditional Chinese medicine were screened from TCMSP database. when targeted by Spike glycoprotein. 12 ingredients were screened. They were contained artemisia apiacea salvia miltiorrhiza bge. scutellaria baicalensis. pinellia ternate. liquorice. radixImplettri and other traditional Chinese medicine. With ACE2 as the target. 77 components of traditional Chinese medicine were screened out. including salvia miltiorrhiza bge scutellaria baicalensis. pinellia ternatc. Liquorice. radix bupleuri. ephedra and other traditional Chinese medicine. At last. salviolone and dihydrotanshinlactone were found to be the potential inhibitor.