In Silico Analysis of Bioactive Compounds from Sea Urchin (Echinometra mathaei) against SARS-COV-2
Angelica Kresnamurti1*
, Farizah Izazi2, Ersanda Nurma Praditapuspa3 and Siswandono41Department of Clinical Pharmacy, Hang Tuah University, Surabaya, Indonesia
2Department of Biology Pharmacy, Hang Tuah University, Surabaya, Indonesia
3Department of Chemistry Pharmacy, Hang Tuah University, Surabaya, Indonesia
4Department of Pharmaceutical Chemistry Pharmacy, Airlangga University, Surabaya, Indonesia.
Corresponding Author E-mail: angelica.kresnamurti@hangtuah.ac.id
Abstract: SARS-CoV-2 is a kind of coronavirus that produces Covid-19 illness, which is still a public health concern in Indonesia. Meanwhile, an effective drug has not yet been found and although vaccination has been carried out, in several regions and neighboring countries there is still an increase in Covid-19 cases. This study aimed to obtain bioactive compounds from sea urchins (Echinometra mathaei) that have greater antiviral potential and lower toxicity than remdesivir. This research was started by predicting druglikeness with SwissADME, followed ADMET predicition with pkCSM online, and docking of molecule using the Molegro Virtual Docker (MVD) 5.5 software against the main protease (Mpro) target (PDB ID: 6W63). The results showed that six compounds from sea urchins (Echinometra mathaei) had antiviral activity, where the bioactive compound from sea urchins (Echinometra mathaei) with the highest affinity was shown by Spinochrome C a smaller rerank score compared with Remdesivir and native ligand (X77). So that Spinochrome C compounds are candidates as SARS-CoV-2 inhibitors potential developed drug.
Keywords: ADMET; Druglikeness; molecular docking; Sea urchin; SARS-COV-2 Back to TOC