Systematic Selection of Limonoids from Carapa Guianesis Aublet with Anti-Inflammatory Activity, Through in Silico Techniques for Topical Use

Objective: The aim of this study is to investigate in silico the inhibitory activity of limonoids on the COX-1 enzyme and their liposolubility descriptors for topical actions against inflammation. Theoretical Framework: Andiroba oil has limonoids with anti-inflammatory potential, highlighting their potential for sustainable bioeconomy due to their classification as non-steroidal. In this context, nine limonoid structures were studied in silico via molecular docking to the COX-1 enzyme. Method: The 2D chemical structures of the limonoids were prepared using the MarvinSketch program, converted into 3D structures and optimized using classical mechanics methods. The structure of the COX-1 protein complexed with flurbiprofen in its active site was downloaded from the RCSB PDB of Homo sapiens origin and used for molecular docking using the Virtual Molegro Docker program. Results and Discussion: The results obtained demonstrated that limonoids have the potential to inhibit COX-1. These results showed valuable information on liposolubility and COX-1 inhibitory activity, highlighting the potential for topical use of andirobas oil. Research Implications: The practical and theoretical implications of this research emphasize that limonoids can inhibit COX-1 by preventing the formation of TXA2 thromboxanes, in addition to being associated with inhibition of platelet aggregation, being an effective measure in the prevention of arterial thrombosis, and which can be extended to vascular diseases, opening up perspectives for possible reduction, not only of microvaricose veins, but also of superficial phlebitis. Originality/Value: This study contributes to the literature as it is an unprecedented study involving COX-1 and the limonoids present in andirobeira oil.