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.
Please note: these molecules are still being investigated and are not currently approved for treatment. This article presents early stage research for information only, and is not intended to give any medical advice.
|Blog last updated 12th January 2022 |
Various teams at the CCDC are already working on several ideas to support global COVID-19 efforts and have been delighted to hear from some of our users about research they are doing using the Cambridge Structural Database (CSD) and our software to help fight the COVID-19 pandemic.
Amazingly there are already several potential vaccines and small molecule drug candidates for COVID-19 and so we thought we would seek out some of these structures in the CSD in case they are of use to others. Each individual structure is freely available in the CSD with curated chemical information such as a 2D diagram as well as the underlying dataset with coordinates from our free Access Structures service.
The table at the bottom of this page shows some of the structures we have found in the CSD so far.
About the Data
For 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
Note: you can now access the structures through the COVID-19 drug subset on our desktop software, and in the CSD-Python API. Learn more here.
Keep in Touch and Get Involved
We 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.
Other structures of interest to COVID-19 based on research papers are listed below:
Additional structures identified from ‘Global Coronavirus COVID-19 Clinical Trial Tracker’ (www.covid19-trials.com) by Cytel
Every structure in the table below can be accessed freely by searching for the CSD Refcode in our Access Structures service – www.ccdc.cam.ac.uk/structures
|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)
The articles we used to compile this list so far are:
- 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)