Identification of indole-based natural compounds as inhibitors of PARP-1 against triple-negative breast cancer: a computational study.

Triple-negative breast cancer (TNBC) is the most aggressive kind of breast cancer known to mankind. It is a heterogeneous disease that is formed due to the missing estrogen, progesterone and human epidermal growth factor 2 receptors. Poly(ADP-ribose) polymerase-1 (PARP-1) protein helps in the development of TNBC by repairing the cancer cells, which proliferate and spread metastatically.

Influence of elemental composition on structural, thermal and hydration behavior of gold-silver bimetallic nanoparticles.

In this study, molecular dynamics simulations (MDs) have been employed to explore the influence of elemental composition on the structural, thermal, and hydration behavior of the core-shell gold-silver bimetallic nanoparticles with three different concentrations AuAg, AuAg, and AuAg. The pure gold and silver metal nanoparticles have also been studied for the sake of comparison. The calculated cohesive and formation energy values reveal the enhancement in the stability of gold-silver bimetallic nanoparticles with the increase in the concentration of gold.

Curcumin analogues with improved antioxidant properties: A theoretical exploration.

Curcumin, a ubiquitous dietary molecule, is a versatile antioxidant that fights against free radicals. The antioxidant activity of curcumin and its structural analogues such as hispolon, halfcurcumin and polyhydroxycurcumin is analyzed using density functional theory (DFT). The thermochemical parameter, bond dissociation enthalpy (BDE) is used to analyse the propensity of radical attack.

Bidentate Schiff Base Ligands Appended Metal(II) Complexes as Probes of DNA and Plasma Protein: In Silico Molecular Modelling Studies.

HL1 and HL2 (HL1 = 5-diethylamino-2-({[4-(diethylamino)phenyl]imino}methyl)-phenol; HL2 = 5-diethylamino-2-({[4-(dimethylamino)phenyl]imino}methyl)-phenol) are new Schiff base ligands which were prepared along with their metal(II) complexes of [Cu(L1)] (1), [Cu(L1)] (2), [Ni(L2)] (3) and [Ni(L2)] (4) and characterized by different analytical as well as spectroscopic analyses. The single crystal XRD analysis confirms the proposed structure of ligands such as HL1 and HL2. EPR spectral analysis gives evidence about the tetrahedrally coordinated geometry of complexes 1 and 2.

Challenges within the linear response approximation when studying enzyme catalysis and effects of mutations.

Various aspects of the linear response approximation (LRA) approach were examined when calculating reaction barriers within an enzyme and its different mutants. Scaling the electrostatic interactions is shown to slightly affect the absolute values of the barriers but not the overall trend when comparing wild-type and mutants. Convergence of the overall energetics was shown to depend on the sampling.

Valence bond and enzyme catalysis: a time to break down and a time to build up.

Understanding enzyme catalysis and developing ability to control of it are two great challenges in biochemistry. A few successful examples of computational-based enzyme design have proved the fantastic potential of computational approaches in this field, however, relatively modest rate enhancements have been reported and the further development of complementary methods is still required. Herein we propose a conceptually simple scheme to identify the specific role that each residue plays in catalysis.

Effect of coordinated ligands on antiproliferative activity and DNA cleavage property of three mononuclear Cu(II)-terpyridine complexes.

Three mononuclear copper(II) complexes, [Cu(tpy)Cl(2)] 1, [Cu(tpy)(NO(3))(2)(H(2)O)] 2 and [Cu(Ptpy)Cl(2)]·H(2)O·HCl 3 have been synthesised and characterized by various spectroscopic techniques and single crystal X-ray diffraction. Complexes 1 and 3 have five coordinate geometry in solid state, whereas complex 2 has six coordinate geometry. Mass spectral and EPR evidence suggest that in solution all the three complexes exist predominantly as a four coordinate species.