Tracking the relevant researches of CADD drug development against COVID-19


121304016  602.647
RB NOA Rings logP


DrugBank ID:



Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the causative agent of coronavirus disease 2019 (COVID-19), which is a respiratory disease that is capable of progressing to viral pneumonia and acute respiratory distress syndrome (ARDS); COVID-19 can be fatal. Like other RNA viruses, SARS-CoV-2 depends on an RNA-dependent RNA polymerase (RdRp) enzyme complex for genomic replication, which can be inhibited by a class of drugs known as nucleoside analogues.Remdesivir (GS-5734) is an adenosine triphosphate analogue first described in the literature in 2016 as a potential treatment for Ebola.Broad antiviral activity of remdesivir is suggested by its mechanism of action,and to date, it has demonstratedin vitroactivity against theArenaviridae,Flaviviridae,Filoviridae,Paramyxoviridae,Pneumoviridae, andCoronaviridaeviral families.Remdesivir activity against theCoronaviridaefamily was first demonstrated in 2017,leading to considerable interest in remdesivir as a possible treatment for COVID-19.Remdesivir was confirmed as a non-obligate chain terminator of RdRp from SARS-CoV-2 and the related SARS-CoV and MERS-CoV,and has been investigated in multiple COVID-19 clinical trials.Based on aggregate data, remdesivir was granted an FDA Emergency Use Authorization (EUA) on May 1st, 2020.The FDA subsequently granted full approval for remdesivir as a COVID-19 treatment on October 22, 2020, while simultaneously updating the EUA to cover those patients not included under the approved indication.Remdesivir is currently marketed under the trademark name VEKLURY® by Gilead Sciences Inc.Remdesivir in combination withbaricitinibfor the treatment of COVID-19, was granted an FDA Emergency Use Authorization on 19 Novermber 2020. [DrugBank]


Replicase polyprotein 1ab (SARS-CoV-2); Replicase polyprotein 1ab (SARS-CoV); Replicase polyprotein 1ab (Middle East respiratory syndrome-related coronavirus (isolate United Kingdom/H123990006/2012)); RNA-directed RNA polymerase L (Zaire ebolavirus (strain Mayinga-76)) [DrugBank]


Remdesivir is a nucleoside analog used to inhibit the action of RNA polymerase.3 The duration of action is moderate, as it is given once daily.16 Due to much higher selectivity of mammalian DNA and RNA polymerases, including human mitochondrial RNA polymerase, for ATP over remdesivir triphosphate, remdesivir is not a significant inhibitor of these enzymes, which contributes to its overall tolerability and safety profile.10,18 Despite this, remdesivir carries risks for hypersensitivity reactions, including anaphylaxis and other infusion-related reactions, elevated transaminase levels, and potential decreased efficacy when combined with hydroxychloroquine or chloroquine.16,18 [DrugBank]




2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Remdesivir

Vina score: -8

Off-target analysis based on ligand similarity (Homo sapiens)

Step 1 - Target prediction for Remdesivir: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Remdesivir in the SMILES input box.

Step 2 - Blind docking for Remdesivir: CB-Dock

Tips: Click on the link to jump to the 'CB-Dock' webserver. Upload the structure file of target predicted by 'SwissTargetPrediction' and the 2D/3D structure file of Remdesivir to perform blind docking.