Inflammation is the body's response against an aggressive chemical,
physical, or biological agent . Despite being a natural response, if exaggerated , it can
damage the organism, making necessary pharmacology interventions. Several drugs
can control inflammation , such as COX inhibitors . However , there is a high incidence
of side effects. It is well-established that the assembly of NLRP3 triggers an
inflammatory response, leading to various diseases and highlighting its significance as
a therapeutic target. Discovering new drugs and potential targets is urgent to overcome
these limitations . Inflammasomes such as NLRP3 constituting the innate immune
responses, leading to the production of pro-inflammatory cytokines, such as IL-1β and
TNFα. Thus, targeting NLRP3 can provide a new anti-inflammatory drug that is safe
and free of the COX inhibitor's side effects. It is well-established that the assembly of
NLRP3 triggers an inflammatory response, leading to various diseases and highlighting
its significance as a therapeutic target. Among the methods used in the discovery of
new drugs, Computer-Aided Drug Desing (CADD) is widely used due to its numerous
advantages, such as less financial investment and time of discovery, being critical, the
ability to be used in any drug discovery campaign, including to search new antiinflammatory drugs targeting NLRP3. Finally, this review aims to present various
computational methods, both traditional and current, that facilitate the rational design
and discovery of new NLRP3 inflammasome inhibitors. This contributes to developing
innovative anti-inflammatory drugs that may be used in future clinical applications.
Keywords: Anti-inflammatory drugs, CADD, Inflammasomes, Neuronal inflammation, Molecular dynamics, Molecular docking, NLRs, PRRs, PAMPs, QSAR.
