Crystal structure, Hirshfeld analysis and computational study on tin (IV) complex: Insights from synthesis, spectroscopic, anticancer activity and molecular docking studies

Abstract

A new class of tin (IV) complex (M1) was synthesized from 1,10-phenenthroline and di(o-chlorobenzyl) tin dichloride in good yield. The synthesized complex was assigned by 1H NMR, 13C NMR, 119Sn NMR, and single crystal X-ray diffraction analyses. The tin complex M1 was compared theoretically and agreed well with experimental results. From the single crystal analysis, the synthesized complex containing two nitrogen and two chlorine atoms located in equatorial position, the benzene ring attached to two CH2 has an axial position and Sn is in a central position. This proves that the Sn-Cl and Sn-N bonds have a considerable binding interaction with the distances are 2.5004 A° and 2.5111 A° for Sn-Cl and 2.349 A° and 2.332 A° for Sn-N. The theoretical FT-IR and FT-Raman spectroscopic investigation agree well with the experimental one. In the FMO analysis, the calculated HOMO and LUMO bond gap value is 1.35 eV. The electrophilic and nucleophilic attack sites are confirmed by the MEP study. The synthesized tin complex was assayed for its in vitro anticancer activity against MCF7 and PC3 cell lines. Among them, compound displayed effective anticancer activity against PC3 cell lines which comparable activity to the reference standard drug, Cisplatin. In the docking study, a good binding affinity score was observed in the PC3(6XXO) cell line which correlates well with in vitro findings.