This research paper embarks on an interdisciplinary exploration encompassing
synthetic chemistry, pharmacology, and computational biology. The development of novel
anti-inflammatory agents is an imperative endeavor within pharmaceutical research. Pyrim-
idines and thienopyrimidines are class of heterocyclic compounds that have gained promi-
nence for their diverse pharmacological properties, including potential anti-inflammatory
effects. When augmented with an indole moiety, these compounds exhibit structural diversi-
ty that can profoundly influence their biological activities. The integration of computational
biology specifically molecular docking, plays a crucial role in predicting and understanding
the binding interactions between these compounds and select protein targets associated with
inflammatory pathways. This computational approach expedites the screening of potential
drug candidates and elucidates the molecular underpinnings of their anti-inflammatory actions. Pyrimidine and thienopyrimidines tethering indole scaffold were obtained according to our reported methods. Subsequently, in vivo evaluation of anti-inflammatory is indispensable to gauge the anti-inflammatory potential of these com- pounds and establish structure-activity relationships. The experimental and computational biology studies of the target indole-pyrimidines hybrids revealed that these compounds can serve as anti-inflammatory agents. This paper can potentially open new avenues for therapeutic strategies against inflammation-associated disorders. The synergy of synthetic innovation, pharmacological evaluation, and computational insights offers a holistic approach to advance our understanding of pyrimidines with an indole moiety as potential agents for mitigating inflammation.