Investigating compounds from <i>Basella alba</i> for their antioxidant, anti-inflammatory, and anticancer properties through <i>in vitro</i> and network pharmacology, molecular simulation approach

Basella alba is a fast-growing succulent perennial runner of family Basellaceae with significant medicinal properties. Basella alba exhibited significant free radical scavenging activity and cytotoxic effects against MCF7 cells line with IC5026.842 ± 0.29 µg/ml and standard doxorubicin exhibited IC5011.5 ± 0.48 µg/ml. It showed the inhibition of COX2 enzyme by reducing the production of prostaglandins with IC50 11.5 ± 048 µg/ml and standard acetylsalicylic acid exhibited IC5018.125土0.22 µg/ml. Biological databases were accessed to identify phytocompounds and the ADME properties of bioactive compounds were analyzed to determine potential drug-like molecules. STRING and KEGG tools were utilized to investigate therapeutically active protein targets and their involvement in breast cancer pathways. From PPI interaction, core genes with maximum node degree were selected to build biological networks. Highly interacted nodes, phytocompounds, and protein targets were selected for virtual screening. Selection was made to study MMP9 and AKT1 protein targets owing to their involvement in progression and metastasis of cancer. Quercetin demonstrated strongest binding affinity with MMP9, with binding energy of −46.278 ± 15.982 kJ/mol while doxorubicin showed −8 kcal/mol. Betacarotene with AKT1 showed binding energy of −58.626 ± 18.709 kJ/mol while doxorubicin showed −9 kcal/mol. Molecular dynamics and simulation of these complexes showed significant fluctuations indicating stable configuration.