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

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.