Molecules of interest in the fight against COVID-19
March 26, 2020
At the CCDC we have been deeply saddened by the devastating impact that COVID-19 has had around the world. During these difficult times it has, however, been heart-warming to see the scientific community coming together to try to find a cure and a vaccine.
|Blog last updated 12th January 2022
About the dataFor structures where we have identified that the compound is being investigated as a potential candidate, we have also added additional text in the bioactivity field to make the structures as easy as possible for users to find. For example, CSD Refcode DOHVED now has “Favipiravir was investigated in 2020 as a potential candidate to target COVID-19 (coronavirus)” added to the bioactivity field in the CSD. You can also use the CSD to find similar structures, for example a similarity search for Chloroquine results in 26 hits with a number of the similar structures already having known bioactivity, these include CSD Refcode GOMRIJ which is an active anti-malarial aminoquinoline, CSD Refcode LURGUA which is a potent bisquinoline anti-malarial agent and CSD Refcode BIDSIS which has antitumour and antimycobacterial activity. If you would like more information about how to perform similarity searches using our advanced online WebCSD search system we have a number of FAQs to help to get you started including:
- How does the similarity search work?
- What should I sketch for a similarity search?
- What are the strengths/weaknesses of similarity searching in WebCSD?
- WebCSD information page
Keep in touch and get involvedWe will try to keep up with research activities to help ensure the CSD is as informative as possible. If you spot a new candidate small molecule structure then you can tweet us using @ccdc_cambridge or email us on to let us know. Anyone can also freely search the CSD based on a Drug Name on our Access Structures service where they can also download the associated CIF. Do let us know if you are using the CSD and software to help fight COVID-19, or if you want to collaborate with us get in touch using . .You may also be interested in our other blogs on COVID-19. . These structures are of interest in early stage research only. This article is not to be taken as medical advice.
|Drug Candidate||CSD Refcode|
|Colchicine||DIHSAO (S enantiomer)|
|Ciclesonide||KOJPIJ - solvate EMIQAU, EMIQEY|
|Alpha lipoic acid||THOCAR|
|Doxycycline||LATQAA - 02 (monohydrate)|
|Niclosamide||HEBFUR - 01|
|Atazanavir||LISTEP, (also LUQRAS, LUQREW)|
|Chlorpromazine , chlorpromazine||CPROMZ, 01|
|Clavulanate||BICLAV10 (Benzyl ester)|
|Bismuth Potassium Citrate||REGSUS|
|Amoxicillin||AMOXCT10 (zwitterionic, trihydrate)|
|Metformin||ETIVUY (N,N-Dimethylbiguanidium bromide) JAMRIY (N,N-Dimethylbiguanide hydrochloride)|
|Noscapine||PUJMOX (rac-β-Noscapine) BOVPUA (rac-α-Noscapine)|
- https://pubs.acs.org/doi/10.1021/acscentsci.0c00272Research and Development on Therapeutic Agents and Vaccines for COVID-19 and Related Human Coronavirus Diseases, ACS Cent. Sci.
- https://blog.drugbankplus.com/data-driven-approaches-to-identify-potential-covid-19-therapies/DrugBank white paper
- http://www.ox.ac.uk/news/2020-03-23-first-patients-enrolled-new-clinical-trial-possible-covid-19-treatments(oxford clinical trial)