Understanding structural characteristics of PARP-1 inhibitors through combined 3D-QSAR and molecular docking studies and discovery of new inhibitors by multistage virtual screening

Selection of potential natural compounds for poly-ADP-ribose polymerase (PARP) inhibition in glioblastoma therapy by in silico screening methods

“…There is an urgent requirement for novel PARP-1 inhibitors with high potency and favorable pharmacodynamic and pharmacokinetic profiles. Until now, only a small number of publications have attempted to model ligand interactions with the PARP-1 receptor employing simulation or pharmacophore techniques ( Revathi et al, 2021 , Zhou et al, 2019a ). The Naturally Occurring Plant Based Anticancerous compound Activity Target (NPACT) database comprises 1574 entries that detail the structure, physical, elemental, and topological properties of compounds, as well as their in vitro and in vivo biological activity, cancer type, cell lines, inhibitory values, molecular targets, commercial suppliers, and drug likeness.…”