Since the worldwide is currently facing the COVID-19 pandemic, there are no drugs or vaccines have been approved
for the treatment of SARS-CoV-2 infection. Therefore, there is an urgent need for in-depth research on emerging
human infectious coronaviruses. As part of our endeavour in combating this COVID-19 pandemic, in this paper, we
report on the discovery of an active antiviral small-molecule from Indonesian traditional herbal medicine used in Jamu
to inhibit 3CLpro of SARS-CoV-2 using in-silico approaches. As one of the mega biodiversity countries, Indonesia has
more than 1,180 species that can be prospected for medicine plants. Jamu, the Indonesian traditional herbal medicine,
is supposed to have similar potentials as those of traditional Chinese medicine (TCM). However, due to the lack of
scientific proof, Jamu is not recognised in the Guideline of COVID-19 Patients, particularly in Indonesia. Thus, in
this study, we performed virtual docking screening along with pharmacokinetic and DFT studies of selected 49
bioactive phytochemicals from several medicinal plants used in Jamu against the 3CLpro enzyme of SARS-CoV-2.
From the result, it was noted that from a set of 49 phytochemicals of medicinal plants used in Jamu, 2 phytochemicals,
i.e., Luteolin and Naringenin were identified as potential druggable inhibitors candidates of 3CLpro of SARS CoV-2.
ESI Journal of Biomolecular Structure and Dynamics