Virtual Screening Approaches Towards the Discovery of Toll-like Receptor 7 (TLR7) Antagonists for the Management of Rheumatoid Arthritis During COVID Infection.

BACKGROUND

Rheumatoid arthritis(RA) patients prompt to have high level of TLR7, when coronavirus (CoV-2) infect to these patients, further the level of TLR7 cloud be upregulated and leads to severe condition of RA. Since, some TLR7 antagonists targeting the TLR7 protein are in the clinical trials, but yet to reach the market, and many lead to serious toxicities.

OBJECTIVE

So, we have framed a hypothesis to discover the TLR7 antagonist that may inhibit to the upregulation of TLR 7 in RA patients during the CoV-2 infection via virtual screening methodology.

METHODS

Here we have focused to discover some novel TLR7 inhibitors from the ZINC database, which may effectively inhibit TLR7. Series of virtual screening analysis lead to the discovery of three active hits.

RESULTS AND DISCUSSION: Among these three molecules, ZINC95412580 had a highest binding energy of -15.4273 kcal/mol against the TLR7 protein (PDB Id: 6LW1) that also showed the maximum interactions within the binding pocket. c

Conclusion

Thus, the compounds discovered through the use of various software can possibly be used for the management of rheumatoid arthritis during and after COVID infection. Hence, we can conclude that these molecules might be served as the inhibitors of TLR7 upregulation.