Spectroscopic study and molecular simulation: Bovine serum albumin binding with anticancer Pt complex of amyl dithiocarbamate ligand.

Until now, many methods have been proposed to treat cancer, such as radiation therapy and drug therapy, but none of them have caused a complete cure for cancer. Heavy metal complexes such as cisplatin are among the compounds used as drugs in chemotherapy against cancer cells. These compounds cause cell death and have anti-cancer properties, but they have side effects.

Platinum (II) complex of isopentyl glycine ligand: DNA binding, molecular dynamic, and anticancer activity against breast cancer.

In this paper, we performed thorough experimental and theoretical calculations to examine the interaction between Pt derivative, as an anticancer, and ct-DNA. The mode of DNA binding with [Pt(NH)(Isopentylgly)]NO, where Isopentylgly is Isopentyl glycine, was evaluated by various spectroscopic methods, docking, and molecular dynamics simulation studies. UV-Vis and fluorescence spectroscopic titration results and CD spectra of DNA-drug showed this interaction is groove binding.

Molecular docking and spectroscopic study of bovine serum albumin interaction with new anticancer Pt complex with isopentyl dithiocarbamate ligand.

Although cisplatin is useful in the treatment of cancer, it has a series of side effects that limit its use. Dithiocarbamates reduce the toxicity of platinum due to their structure and the presence of S, and N donating groups. In this article, the interaction of [Pt(bpy)(isopentyl.

Adsorption of folic acid molecule on diphenylalanine peptide nanohole as a drug delivery in cancer treatment: a molecular dynamics simulation study.

Context: Using the molecular dynamics simulation method, the adsorption of folic acid as a drug with diphenylalanine peptide nanohole as an efficient nanodrug delivery system was investigated computationally. It focuses on the structural properties, drug loading capacity in the carrier, intermolecular interactions, and drug encapsulation behaviors. The results show that the average number of hydrogen bonds between diphenylalanine and folic acid will increase when the system reaches equilibrium.

Spectroscopy and molecular dynamic study of the interaction of calf thymus DNA by anticancer Pt complex with butyl glycine ligand.

Despite the past few decades since the discovery of anticancer drugs, there is still no definitive treatment for its treatment. Cisplatin is a chemotherapy medication used to treat some cancers. In this research, the DNA binding affinity of Pt complex with butyl glycine ligand was studied by various spectroscopy methods and simulation studies.

Luminescent excited-state intramolecular proton-transfer dyes based on 4-functionalized 6,6'-dimethyl-3,3'-dihydroxy-2,2'-bipyridine (BP(OH)2-Rs); DFT simulation study.

The 4-functionalized 6,6'-dimethyl-3,3'-dihydroxy-2,2'-bipyridine dyes (BP(OH)-Rs) have exhibited dienol and diketo emissions. The optimum geometrical structures for ground, singlet and triplet excited states are computed by DFT/B3LYP/6-31++G that showed the planarity of BP(OH)-Rs structure. The emission spectra of the molecules are determined in the gas-phase at singlet and triplet excited states using CIS/6-31++G.

Spectroscopic and docking molecular study of new anticancer Pt complex binding with human serum albumin.

After synthesizing and identifying the nature of the new complex based on platinum metal, [Pt(NH)(butylgly)]NO, the interaction of this complex with human serum albumin (HSA) was performed by spectroscopy and molecular docking methods at two temperatures of 27 and 37 °C and under physiological conditions of the body. The toxicity test of this complex was performed on the MCF-7 cell line (IC = 300 µM). Enthalpy, entropy, Gibbs free energy, binding constant, number of complex binding sites on the HSA, Scatchard diagrams, Hill coefficient, and Hill constant were calculated and then plotted via UV/Vis.

Kinetic and Thermodynamic Investigation of Human Serum Albumin Interaction with Anticancer Glycine Derivative of Platinum Complex by Using Spectroscopic Methods and Molecular Docking.

In this paper, a new anticancer Pt (II) complex, cis-[Pt (NH)(tertpentylgly)]NO, was synthesized with glycine-derivative ligand and characterized. Cytotoxicity of this water-soluble Pt complex was studied against human cancer breast cell line of MCF-7. The interaction of human serum albumin (HSA) with Pt complex was studied by using UV-Vis, fluorescence spectroscopy methods, and molecular docking at 27 and 37 °C in the physiological situation (I = 10 mM, pH = 7.

A combined computational and experimental study of the [Co(bpy)3](2+/3+) complexes as one-electron outer-sphere redox couples in dye-sensitized solar cell electrolyte media.

A combined experimental and computational investigation conducted to understand the nature of the interactions between cobalt II/III redox mediators ([Co(bpy)3](2+/3+)) and their impact on the performance of the corresponding dye-sensitized solar cells (DSCs) is reported. The fully optimized equilibrium structures of cobalt(II/III)-tris-bipyridine complexes in the gas phase and acetonitrile solvent are obtained by the density functional B3LYP method using LanL2DZ and 6-31G(d,p) basis sets. The harmonic vibrational frequencies, infrared intensities and Raman scattering activities of the complexes are also calculated.

Charge transfer in some complexes of crown ether and of thiacrown ether with dihalogens: DFT study.

The present study was carried out by focusing on the interaction between molecular complexes crown and thiacrown ethers such as 15-crown-5 (15C5), thia-15-crown-5 (T15C5), dithia-15-crown-5 (DT15C5) with homogeneous and heterogeneous dihalogens (XY) such as I2, IBr, ICl, Br2, Cl2 in the gas phase and in dichloromethane solvent through applying density function theory (DFT) as well as Gaussian 98 programs series. Characteristics such as frequency, enthalpy of reaction and energy have been totally specified. Special attention was placed on the study of electronegativity of outer halogen atom and polarization of bond between two halogens on the interaction.

A study of donor-acceptor in the charge transfer molecular complexes of some thiacrown ethers with dihalogen molecules by DFT method.

The molecular complexes of 1,3,5-trithiane, (TT), tetrathia-8-crown-4, (TT8C4), and trithia-9-crown-3 , (TT9C3) with dihalogens in the ground state were investigated in the gas and dicholoromethane phases using B3LYP method and 6-31G** and 6-31+G** bases sets. In both TT and TT8C4 complexes, it is predicted that charge transfer takes place from the dihalogen to the thiacrown ether molecule; the magnitude trend of the total CT was ICl > IBr > I2, and Cl2 > Br2 > I2, respectively. There was not such a trend with TT9C3.