Insight into the crystal structure analysis, vibrational studies, reactivities (MESP, HOMO-LUMO, NBO), and the anticancer activities of ruthenium diazide [Ru(POP)(PPh3)(N3)2] complex by molecular docking approach

Abstract

This present work employs experimental and density functional theory (DFT) computations methods to investigate the structural, electronic, molecular interactions, and molecular docking of a ruthenium diazide [Ru(POP)(PPh3)(N3)2] complex with potential applications in apoptosis regulation. Crystallography analysis was conducted using Hirshfeld surface analysis which illustrated diverse intermolecular and intramolecular interactions, such as C H…O and CC….H respectively. Also, the following interactions and their percentage abundance existed in the complex O…H 1.5 %, C…H 19.9 %, H…H 68.8 %, C…N 0.2 % and N…H 9.9 %. With H…H interaction showcasing as dominant interaction in the complex. The molecular structure, vibrational analysis, and quantum chemical parameters were investigated within the framework of density functional theory at the ωB97XD/def2svp method. Molecular docking of the Ru-complex with receptor proteins involved in apoptosis regulation, including Death Receptor DR5, Estrogen Receptor Alpha (ERα), and Fas receptor, was performed. Results indicate potential interactions with these proteins, suggesting the Ru-complex's role in caspase-mediated apoptosis, particularly in colon and breast cancer cell lines. The investigation provides valuable insights into the reactivity and potential applications of the Ru-complex in cancer treatment.