Electronic structure analysis of riboflavin: OVGF and EOM-CCSD study.

The computational simulation of the photoelectron spectrum of active form of vitamin B2 is reported in the gas phase. In this work, we determine relative stability of eight riboflavin conformers by conformational search first with molecular mechanics AMMP potential in VEGA software at 553 K. Relative abundance of conformers was deduced from Boltzmann population weighting method (BPW).

New cyclometalated gold (III) complex targeting thioredoxin reductase: exploring as cytotoxic agents and mechanistic insights.

A new cyclometalated Au(III) complex highlighting a naphthoquinone-C^N scaffold with formula (NQ-N^C)Au(SAd)Cl, 1, in which NQ-N^C: 2-(5-amino-benzo[h]quinolone)-3-(3-methyl-2-butenyl)-1,4-naphthoquinone, HSAd: 1-adamantanethiol, was synthesized and characterized. The interaction of complex 1 with cysteine (CysH) was experimentally and theoretically studied. Complex 1 was more active against MCF-7 and A549 cancer cell lines and less active in a healthy cell (non-tumorigenic cells, MRC-5) than cisplatin.

Conjugation of a gold(iii) complex with vitamin B1 and chlorambucil derivatives: anticancer evaluation and mechanistic insights.

A novel cyclometalated gold(iii) complex supported by chlorambucil coupled with phenylpyridine (CHL-N^C) and a hybrid of vitamin B1 with dithiocarbamate (B1-DTC) with the formula [(CHL-N^C)AuIII(B1-DTC)](Cl2), 1, was synthesized and fully characterized using different techniques, including multinuclear NMR, mass spectrometry, and elemental analysis. This complex is water-soluble and stable in a biological environment. This new complex offers a new scaffold to explore the biological properties of gold(iii) complexes as an anticancer drug.

A new mononuclear zinc(II) complex: Crystal structure, DNA- and BSA-binding, and molecular modeling; in vitro cytotoxicity of the Zn(II) complex and its nanocomplex.

A new mononuclear Zn(II) complex, [Zn(Mebpy)](PF)·DMF (Mebpy = 4,4'-dimethyl-2,2'-bipyridine), has been synthesized and fully characterized. Binding studies of the Zn(II) complex with fish sperm DNA (FS-DNA) and bovine serum albumine (BSA) were investigated using cyclic voltammetry, UV-Vis and fluorescence spectroscopies. The results showed that the majority of the interaction modes between the Zn(II) complex and DNA is a combination of the electrostatic and minor groove bindings, and the microenvironment of three aromatic amino acids residues is changed due to the interaction of the Zn(II) complex with BSA.

De Novo Design of Cu(II) Complex Containing CNC-Pincer-Vitamin B3 and B7 Conjugates for Breast Cancer Application.

A Cu(II) complex, that is, [Cu(CNC-B3)(IM-B7)](PF), , containing CNC-B3 (L2) = CNC-pincer-vitamin B3 and IM-B7 (L3) = 1-imidazole-1-methanamine-vitamin B7 conjugates, was developed as a potential chemotherapeutic agent for breast cancer cell lines. The Cu(II) complex brings about a remarkable in vitro cytotoxicity in comparison with cisplatin and tamoxifen against MDA-MB-231 and MCF-7 cancer cell lines. Interestingly, the Cu(II) complex was considerably less toxic to MRC-5 normal cells.

Experimental and theoretical investigations of novel oxidovanadium(IV) juglone complex: DNA/HSA interaction and cytotoxic activity.

A new oxidovanadium(IV) complex VO(L)(Jug) (HL = 5-methoxy-1,3-bis (1-methyl-1H-benzo[d]imidazol-2-yl)benzene, Jug = juglone) was synthesized and characterized. Interactions of the V(IV) complex with calf thymus DNA (CT DNA) and human serum albumin were studied using different techniques such as UV-vis and fluorescence emission spectroscopy. The experimental results were confirmed by the molecular docking study.

New multinuclear Scaffold molybdocene-gold lidocaine complex: DNA/HSA binding, molecular docking, cytotoxicity and mechanistic insights.

The new heteronuclear molybdocene-gold complex , [(η-Cp)Mo[(μ-η-dtc)Nap]Au(LC)](PF), (η-Cp: η-cyclopentadienyl, (dtc)Nap: 2,7-bis(dithiocarbamate)naphthalene, LC: lidocaine) was synthesized and evaluated for biological activity. With the aim of assessing the possible DNA-binding mode, the interaction of the complex with calf thymus DNA (CT DNA) was investigated by UV spectroscopy, emission titration, and viscosity measurement. Also, the binding of the complex to human serum albumin (HSA) was considered by UV-Vis and fluorescence emission spectroscopy.

Synthesis and characterization of new unsymmetrical Schiff base Zn (II) and Co (II) complexes and study of their interactions with bovin serum albumin and DNA by spectroscopic techniques.

Two novel tetra-coordinated Cobalt(II) and Zinc (II) chelate series with the general formula of [Co (L)·2HO] (1) and [Zn (L)] (2) [L=N-2-hydroxyacetophenon-N'-2-hydroxynaphthaldehyde-1,2 phenylenediimine)] with biologically active Schiff base ligands were synthesized and recognized by elemental analysis and multi-nuclear spectroscopy (IR and H and C NMR); then, their biological activities including DNA and protein interactions were studied. The interaction of the synthesized compounds with bovine serum albumin (BSA) was investigated via fluorescence spectroscopy, showing the affinity of the complexes for these proteins with relatively high binding constant values and the changed secondary BSA structure in the presence of the complexes. The interaction of these compounds with CT-DNA was considered by UV-Vis technique, emission titration, viscosity measurements, helix melting methods, and circular dichroism (CD) spectroscopy, confirming that the complexes were bound to CT-DNA by the intercalation binding mode.

An experimental and theoretical study on the interaction of DNA and BSA with novel Ni, Cu and VO complexes derived from vanillin bidentate Schiff base ligand.

In this investigation, the structure of bidentate N,N-Schiff base ligand of vanillin, (E)-4-(((2-amino-5-nitrophenyl)imino)methyl)-2-methoxyphenol (HL) was determined by single crystal X-ray diffraction. The interaction of new [CuL], [NiL] and [VOL] complexes with DNA and BSA was explored through UV-Vis and fluorescence spectroscopy. The electronic spectra changes displayed an isosbestic point for the complexes upon titration with DNA.

Synthesis, structure, DNA/protein binding, and cytotoxic activity of a rhodium(III) complex with 2,6-bis(2-benzimidazolyl)pyridine.

A new mononuclear rhodium(III) complex, [Rh(bzimpy)Cl] (bzimpy = 2,6-bis(2-benzimidazolyl)pyridine), was synthesized and characterized by elemental analysis and spectroscopic methods. The molecular structure of the complex was confirmed by single-crystal X-ray crystallography. The interaction of the complex with fish sperm DNA (FS-DNA) was investigated by UV spectroscopy, emission titration, and viscosity measurement in order to evaluate the possible DNA-binding mode and to calculate the corresponding DNA-binding constant.

Ionization of vitamin C in gas phase: Theoretical study.

In this work, the gas phase ionization energies and photoelectron spectra of four important conformers of vitamin C were calculated. Symmetry adapted cluster/configuration interaction methodology employing the single and double excitation operators (SAC-CI SD-R) along with D95++(d,p) basis set were used for the calculations. Thermochemistry calculations were also performed on all possible conformers of vitamin C to find the relative stability of conformers in the gas phase.