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Molecular docking analysis of natural compounds as TNF-α inhibitors for Crohn's disease management



Mamdoh S. Moawadh*



Medical Technology Department, Faculty of Applied Medical Sciences, University of Tabuk, Saudi Arabia; *Corresponding author



Mamdoh S. Moawadh - E-mail: mamdohsmksa@gmail.com; mmoawadh@ut.edu.sa


Article Type

Research Article



Received June 1, 2023; Revised June 30, 2023; Accepted June 30, 2023, Published June 30, 2023



Crohn's disease (CD) is a type of inflammatory bowel disease that is immune-mediated and affects the gastrointestinal tract. The chronic and severe nature of this condition leads to diminished health-related life quality, and frequent hospitalization. While medications such as sulfasalazine, corticosteroids, and immuno-suppressants are used to manage the condition, there are no definite treatments for pain and inflammation associated with CD. TNF-α is a prominent target, and medicines such as infliximab and adalimumab have pharmacological efficacy; however, they also have significant toxicity. Here, the natural compound library (2706 compounds) was screened against TNF-α to find natural TNF-α inhibitors to combat CD. The compounds namely ZINC5223934, ZINC6482465, ZINC4098633, ZINC1702729, and ZINC4649679 had higher binding affinity and interaction with the TNF-α protein than the positive control. Furthermore, these compounds had promising drug-like properties, indicating their potential for future exploration and optimization as TNF-α inhibitors for the treatment of CD.



Crohn's disease, TNF-α, natural compound, drug-likeness.  



Moawadh, Bioinformation 19(6): 716-720 (2023)


Edited by

P Kangueane






Biomedical Informatics



This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.