Modern drug discovery for inflammatory bowel disease: The role of computational methods

Abstract

Inflammatory bowel diseases (IBDs) comprising ulcerative colitis, Crohn’s disease and microscopic colitis are characterized by chronic inflammation of the gastrointestinal tract. IBD has spread around the world and is becoming more prevalent at an alarming rate in developing countries whose societies have become more westernized. Cell therapy, intestinal microecology, apheresis therapy, exosome therapy and small molecules are emerging therapeutic options for IBD. Currently, it is thought that low-molecular-mass substances with good oral bio-availability and the ability to permeate the cell membrane to regulate the action of elements of the inflammatory signaling pathway are effective therapeutic options for the treatment of IBD. Several small molecule inhibitors are being developed as a promising alternative for IBD therapy. The use of highly efficient and time-saving techniques, such as computational methods, is still a viable option for the development of these small molecule drugs. The computer-aided (in silico) discovery approach is one drug development technique that has mostly proven efficacy. Computational approaches when combined with traditional drug development methodology dramatically boost the likelihood of drug discovery in a sustainable and cost-effective manner. This review focuses on the modern drug discovery approaches for the design of novel IBD drugs with an emphasis on the role of computational methods. Some computational approaches to IBD genomic studies, target identification, and virtual screening for the discovery of new drugs and in the repurposing of existing drugs are discussed.

Keywords: Inflammatory bowel disease, Computer-aided drug design, Janus Kinase, Molecular docking, Genome-wide association study, Molecular dynamics simulation

Core Tip: For the design of small molecule drugs to treat inflammatory bowel disease (IBD), highly effective and time-saving approaches, such as computational methods, are still a viable choice. By complementing experimental studies with computational approaches, the probability of successful drug discovery is increased while simultaneously reducing associated costs. This article provides a summary of the current drug discovery pipeline for IBD, with special emphasis on the part played by computational methods. The use of in silico genomic studies, target identification, and virtual screening to find new drugs and repurpose existing drugs for the treatment of IBD are discussed.