Comprehensive Evaluation of <i>Tectona grandis</i> L.f.: Integrated <i>In Vitro</i> and <i>In Silico</i> Analysis of Steroid 5α-Reductase Inhibition and Anti-Inflammatory Properties

The extract of <i>Tectona grandis</i> L.f. leaves along with its major bioactive constituents, (+)-Eperua-8,13-dien-15-oic acid (<b>1</b>) and (+)-Eperua-7,13-dien-15-oic acid (<b>2</b>), has demonstrated moderate inhibitory activity against the steroid 5α-reductase enzyme (5α-R), a key factor in androgenetic alopecia (AGA) pathogenesis. In this study, molecular interactions between these compounds and 5α-reductase type 1 (SRD5A1) were investigated, revealing binding affinities of -8.01 kcal/mol for <b>1</b> and -8.81 kcal/mol for <b>2</b>. Moreover, their anti-inflammatory properties were evaluated via <i>in vitro</i> assays assessing nitric oxide inhibition and the suppression of pro-inflammatory cytokines, interleukin-1β (IL-1β) and interleukin-6 (IL-6). The results showed that <b>2</b> exhibited a stronger binding affinity to endothelial nitric oxide synthase (eNOS) (-9.00 kcal/mol) and demonstrated more selective inhibition of IL-6 (IC₅₀ = 9.30 ± 2.65 μM, binding affinity = -6.83 kcal/mol) due to the presence of attractive charge interactions. This integrated experimental and computational approach highlights <i>T. grandis</i> bioactive compounds as promising dual-action candidates, simultaneously targeting 5α-reductase activity and cytokine-mediated inflammation and offering new mechanistic insights relevant to AGA management.