Synthesis, antimicrobial, antitumor activity, docking simulation, theoretical studies, and electrochemical analysis of novel Cd(II), Co(II), Cu(II), and Fe(III) complexes containing barbituric moiety

Abstract

The combining of two ligands, barbituric acid (HL 1 ) and thiobarbituric acid (HL 2 ), to produce novel metal complexes with different metal chlorides (Cd (II), Co(II), Cu(II), and Fe(III) chlorides) in a ratio of 1:1:1 was studied. Furthermore, the obtained mixed complexes were confirmed through different analyses, such as elemental analysis and spectral analysis investigations. Moreover, TGA analysis was utilized to study the thermal stability, whereas all kinetic parameters were derived using the Coats-Redfern approach. Additionally, the crystallinity of these metals was analyzed through an XRD pattern with different potentials. The investigated complexes demonstrated excellent antimicrobial and antitumor activity against the A549 and Caco2 cell lines, with Co(II) and Cu(II) complexes demonstrating superior activity over other complexes, as confirmed by docking analysis with various proteins such as PDBID:3t88, PDBID:2wje, PDBID:4ynt, PDBID:1tgh, PDBID:2ito, and PDBID:1nun. In addition, the optimization of ligands and complexes on a DFT/B3LYP/LANL2DZ basis is used to assess their stability and determine physical descriptors, frontier molecular orbitals (FMOs), electrostatic potentials (ESPs), and molecular electostatic potentials (MEPs). Furthermore, the electrochemical characterization and electrocatalytic properties of metal complexes have been evaluated by using cyclic voltammetry and electrochemical impedance spectroscopy electrochemical analyses.

Microwave-assisted synthesis, antioxidant activity, docking simulation, and DFT analysis of different heterocyclic compounds

“…Also, electrophilicity describes the ability of an electrophile to acquire electronic charge, in addition to its resistance to exchanging electronic charge with its surroundings and the chalcone 3 showed extent value with (4.24 eV) (97.777 kcal/mol) due to presence of =CH− bond which can easily react with different nuclophilies to give stable compounds. In addition to providing information about electron transfer (chemical potential) and stability (hardness), it describes global chemical reactivity better 40 , 41 . Furthermore, the energy gap (ΔE) between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) can be used to assess a molecule's kinetic stability and chemical hardness-softness 42 – 44 .…”

Bimetallic bis-Aroyldihydrazone-Isatin Complexes of High O=V(IV) and Low Cu(II) Valent Ions as Effective Biological Reagents for Antimicrobial and Anticancer Assays

“…These improved features of VOLph and CuLph complexes could be interpreted by considering the chelating theory of Tweedy’s effect (i.e., the neutralization) of V 4+ and Cu 2+ cations (i.e., the positive species) with H 2 Lph (the negatively charged species) in their complexes. In other words, V 4+ and Cu 2+ ions were neutralized with the negatively charged coordinated ligand (H 2 Lph) through the overlapping of the empty orbitals of nV 4+ and Cu 2+ ions with the filled orbitals with negative charges and the electron pairs of the heteroatoms ( N , O -atoms) [ 46 ]. The neutralized species of VOLph and CuLph complexes diminished their polar nature compared to H 2 Lph, and hence improved their lipophilicity and hydrophobicity.…”

Construction, molecular docking simulation and evaluation of electrochemical properties of polymeric nanospheres comprising novel synthesized monomer via green microemulsion polymerization

“…During the geometry optimization, no symmetrical restrictions were used. The HOMO‐LUMO band gap energy and physical descriptors are computed using this method, which is frequently more accurate than calculations made using other approaches for the same basis set size 48,58,59 …”

“…The HOMO-LUMO band gap energy and physical descriptors are computed using this method, which is frequently more accurate than calculations made using other approaches for the same basis set size. 48,58,59 S C H E M E 2 Microemulsion polymerization of (MMA/DMAEMA/AA/CHAA).…”

“…41 On the other hand, in electrochemical sensors field, development of reliable and sensitive sensors by an easy method using a low-cost way based on nanomaterial synthesis. The electro-sensor is the best monitoring appliance for the explosive and precise detection of heavy metal, [42][43][44] peroxide, 45 biological samples, 46 and diagnosis of diseases 47,48 organo-compound characterization. 49,50 A variety of electrode components can exhibit all these fascinating characteristics of sensors based on electricity.…”