Virtual high-throughput screening (VHTS), three-dimensional quantitative structure- activity and relationship (3D-QSAR) and molecular docking studies of novel phyto-inhibtors of topoisomerase II alpha

Topoisomerase II alpha catalyses and guides the unknotting of DNA by creating double transient breaks in using a conserved tyrosine as catalytic residue. has been shown to be overexpressed numerous types cancers it is target for multiple chemotherapeutic agents. Many topoisomerase inhibitors have identified from natural sources reviewed many reports anticancer In present study, total 240 phytochemicals characterized four reported plants (Anacardium occidentale, Andrographis paniculata, Cannabis sativa Tinospora cordifolia) were obtained literatures screened against binding pocket alpha. From pool only 7-o-methylcyanidin, 20-betaecdysone, Andropanoside Palmatoside-G qualified Phyto-compounds with good oral bioactivity when subjected Lipinski’s rule five. Bioassay data containing IC50 compounds was used generate regression model 3D-QSAR techniques. A very viable R2 = 0.954, adjusted 0.908, Pearson R 0.977, cross validation Q2 0.851, Standard Error Estimate 0.125, F (20.803, p < 0.05) Durbin-Watson constant 1.613 obtained. The result shows that 20-betaecdysone may better site than standard drug, Etoposide. To further confirm this, molecular interactions compared those Etoposide ligand interaction interface Maestro environment.