Researchers have identified two molecules that could treat inflammatory disease. Referred to as T23 and T8, these molecules inhibit the function of the protein known as tumour necrosis factor, which is involved in inflammatory diseases such as multiple sclerosis, psoriasis, Crohn’s disease, rheumatoid arthritis, and more. According to a paper that was published in PLOS Computational Biology, the scientists identified the molecules using a drug screening method they developed.
Led by Georgia Melagraki, the researchers from Greece and Cyprus came up with a new computer-based drug screening platform that aided them to discover better tumour necrosis factor inhibitor drugs. The platform integrates proprietary molecular characteristics shared between tumour necrosis factor and another protein known as RANK, which also plays a role in chronic inflammatory diseases.
The scientists developed the platform based on several advanced computational tools. Then, the platform was used to screen almost 15, 0000 molecules with unidentified activity. After that, they predicted the interactions of the molecules with RANKL proteins and tumour necrosis factor; particularly, how the molecules might interrupt the protein-protein interactions leading to activation of these vital proteins. Out of thousands of candidates, the experiment identified nine potential molecules.
To further evaluate the potential of the molecules, the researchers studied how the nine molecules interacted with RANKL and tumour necrosis factor in real-world laboratory experiments. T23 and T8 were identified as strong tumour necrosis factor inhibitor.