Theoretical and experimental investigation of anticancer activities of an acyclic and symmetrical compartmental Schiff base ligand and its Co(ii), Cu(ii) and Zn(ii) complexes

Abstract

A compartmental Schiff base ligand and its copper, cobalt and zinc complexes were prepared. Thein vitroactivities of all compounds against the human leukemia cell line K562 were investigated along with docking and DFT studies.

Coordination of a triazine ligand with CuII and AgI investigated by spectral, structural, theoretical and docking studies

“…This observation reveals that the C atoms play an important role in electron donation towards the metal atom and decreasing the charge of the metal. Similar results have been reported previously (Saghatforoush et al, 2018;Marandi, Moeini, Alizadeh, Mardani, Quah, Loh & Woollins, 2018;Marandi et al, 2017). Also, the total charge on the ethanol ligand is +0.08, showing electron donation of this ligand to the Cu atom.…”

“…In addition to the expected biological properties of PPTA, binding to Cu 2+ (Shahabadi et al, 2017;Jopp et al, 2017;Sanz Del Olmo et al, 2017;Mardani, Kazemshoar-Duzduzani et al, 2018;Saghatforoush et al, 2018) and Ag + (Rendošová et al, 2018;Fatima et al, 2017;Ş ahin-Bö lü kbaşı et al, 2019;Liang et al, 2018;Yilmaz et al, 2017) ions makes these complexes a good choice for biologically active compounds. For the study of the biological activities of PPTA and complexes 1 and 2, docking calculations were run to investigate the possibility of an interaction between these compounds with ten protein targets (Marandi, Moeini, Alizadeh, Mardani, Quah, Loh & Woollins, 2018;Mardani, Kazemshoar-Duzduzani et al, including BRAF kinase, Cathepsin B (CatB), DNA gyrase, Histone deacetylase (HDAC7), recombinant Human albumin (rHA), Ribonucleotide reductases (RNR), Thioredoxin reductase (TrxR), Thymidylate synthase (TS) and Topoisomerase II (Top II), along with B-DNA.…”

Reaction of 2-[(2-aminoethyl)amino]ethanol with pyridine-2-carbaldehyde and complexation of the products with CuII and CdII along with docking studies

“…To predict any biological activities of POPME, PMAE and 1, interactions of these compounds with ten macromolecular receptors were studied using the GOLD (Jones et al, 1997) docking software. The GOLD docking results are reported in terms of values of fitness, which means that the higher the fitness the better the docking interaction of the compound (Marandi et al, 2018a,b,c;Mardani et al, 2018a,b;Saghatforoush et al, 2018;Hakimi et al, 2018). The results of the docking presented here are the best binding results out of ten…”

“…In addition to the expected biological properties of POPME and PMAE, binding of PMAE to Cu II ion makes this complex a good choice for a biologically active compound (Shahabadi et al, 2017;Jopp et al, 2017;Sanz Del Olmo et al, 2017;Mardani et al, 2018b;Saghatforoush et al, 2018). To study the biological activities of PMAE and its copper complex along with POPME, docking calculations were run to investigate the possibility of interactions between these compounds and ten protein targets (Marandi et al, 2018a,b,c;Mardani et al, 2018a,b;Saghatforoush et al, 2018), namely BRAF kinase, Cathepsin B (CatB), DNA gyrase, Histone deacetylase (HDAC7), recombinant Human albumin (rHA), Ribonucleotide reductases (RNR), Thioredoxin reductase (TrxR), Thymidylate synthase (TS) and Topoisomerase II (Top II), along with B-DNA. These proteins were selected either due to their reported roles in cancer growth or as transport agents that affect drug pharmacokinetic properties (e.g.…”

A binuclear Cd(II) complex containing bridging pyrimidine-based ligands

“…Based on the calculated charge average for N atoms, the charges on the coordinated nitrogen atoms (N a and N c , Scheme 1) become more negative after coordination. Also, as is typical, the charge on the cadmium atom (+1.14) is lower than the formal charge (+2) owing to electron donation of the ligands upon complexation [25,26].…”