Parallel In Vitro and In Silico Studies of the Anti-Inflammatory Activity of Bioactive Compounds Found in Different Ethanolic Extracts of Bracts from B. x buttiana (var. Rose): A Comparative Analysis

<b>Background/Objectives:</b><i>Bougainvillea x buttiana</i> is used in traditional Mexican medicine to treat various diseases. Previous studies have demonstrated its anti-inflammatory properties, which are associated with its chemical composition. This study evaluated the effect of ethanol concentration on the yield and anti-inflammatory activity of its extracts. Additionally, an in silico analysis of the plant's previously identified phytochemicals was conducted. <b>Methods:</b> Four extracts of <i>B. x buttiana</i> (var. Rose) (labeled as BxbREE) were prepared with increasing concentrations of ethanol (0%, 50%, 80%, and 100%). Their anti-inflammatory activity was assessed using different in vitro assays. The in silico prediction, performed with SwissADME, included the physicochemical, pharmacokinetic, and drug-like properties of the compounds. <b>Results:</b> The findings indicated that varying the ethanol concentration in the preparations of BxbREE-0%, BxbREE-50%, BxbREE-80%, and BxbREE-100% significantly impacted the extraction yield, with BxbREE-0% and BxbREE-50% exhibiting the highest recovery. All four extracts demonstrated significant anti-inflammatory activity, with BxbREE-50% and BxbREE-80% showing the most important effects on the denaturation of bovine serum albumin (BSA) and trypsin, inhibition of pro-inflammatory enzymes (cyclooxygenase and phospholipase A2), and increased stability of the erythrocyte membrane. The in silico analysis revealed that most phytochemicals identified in the extracts had good drug-likeness and bioavailability for oral administration and an adequate ADME profile. <b>Conclusions:</b> These findings reaffirm the anti-inflammatory potential of <i>B. x buttiana</i> (var. Rose) ethanolic extracts and the favorable pharmacokinetic and pharmacodynamic properties of its phytochemicals. Further structural exploration of the interactions of these bioactive compounds could contribute to the design of new drugs.