Phytochemical, Antioxidant, and Anti-Inflammatory Analysis of Thevetia Peruviana, Tridax Procumbens, and Acalypha Wilkesiana Using in- Silico Studies.

The increasing global burden of inflammation- and oxidative stress-related diseases highlights
the urgent need for safer, plant-based therapeutic alternatives. This study investigated the
phytochemical composition, antioxidant activity, and anti-inflammatory potential of Tridax
procumbens, Thevetia peruviana, and Acalypha wilkesiana through both experimental and in-
silico approaches. Qualitative and quantitative phytochemical analyses was carried out using
presence/absence test and spectrophotometry respectively while molecular docking, drug-
likeness and ADMET profiling was done using in-silico methods. Qualitative phytochemical
analysis revealed the presence of key secondary metabolites including alkaloids, flavonoids,
phenolics, saponins, terpenoids, and tannins. Quantitative phytochemical analysis showed the
abundance of phenolics than flavonoids in the extracts of the plants. In-silico molecular
docking studies demonstrated strong binding affinities of selected phytochemicals to
antioxidant (e.g., SOD, CAT, GPx) and anti-inflammatory (e.g., COX-1, COX-2, LOX) protein
targets with tannic acid having the highest binding affinity for the enzymes excluding COX-2.
Drug-likeness and ADMET predictions showed favorable pharmacokinetic profiles for several
compounds, where quinone was predicted to be mutagenic. These findings support the
traditional use of the studied plants and suggest their potential as sources of bioactive
compounds for drug development against oxidative and inflammatory disorders.