Identification of phytocompounds from Paris polyphylla Smith as potential inhibitors for HER2 & VEGFR2 cancer genes using molecular docking and molecular dynamics simulation studies

In the present studies, molecular docking and molecular dynamic simulation analyses were done to identify phytocompounds from Paris polyphylla as potential inhibitors for HER2 and VEGFR2. The 10 top-hit phytocompounds were docked using the SP docking algorithm of the Schrödinger Suite’s Glide module (SSGM) 2020–2023 against binding pockets of HER2 and VEGFR2 and applied for extra precision (XP) docking in SSGM 2020–2023. Present studies revealed phytocompound (ligand) catechin (PP37) to have a strong binding affinity towards the receptor HER2 (PDB ID: 3PP0) with a docking score and Glide g score (G-Score) of − 9.194, and also quercetin (PP32) which demonstrated a good binding affinity with receptor VEGFR2 (PDB ID: 4AGC) with docking score and Glide g score (G-Score) of − 7.865. In Molecular dynamics (MD) simulation analysis, the ligand-receptor complex [catechin (PP37) and HER2 (PDB ID: 3PP0)] showed deviation during the first 10 ns but showed stability up to 100 ns while the Quercetin (PP32) and VEGFR2 (PDB ID: 4AGC)] complex showed stability during initial 10–50 ns and were found slightly unstable up to 100 ns. Both catechin (PP37) and quercetin (PP32) have passed all the drug discovery rules in ADME-Tox analysis. This study confirmed catechin and quercetin from P. polyphylla as potential inhibitors for HER2 and VEGFR2 cancer oncoproteins. © 2023, The Author(s) under exclusive licence to Society for Plant Research.