Nab-paclitaxel, a nanoparticle conjugate of paclitaxel to human albumin, exhibits efficacy in pancreatic cancer, non-small cell lung cancer and breast cancer. However, there is lack predictive biomarkers identify patients who might benefit most from its administration. This study addresses this gap knowledge by identifying that caveolin-1 (Cav-1) candidate mechanism-based biomarker. Caveolae are small membrane invaginations important for transendothelial albumin uptake. Cav-1, the principal...

Purpose: To identify potential molecular hubs that regulate oncogenic kinases and target them to improve treatment outcomes for glioblastoma patients.Experimental Design: Data mining of The Cancer Genome Atlas datasets identified nicotinamide-N-methyl transferase (NNMT) as a prognostic marker glioblastoma, an enzyme linked the reorganization methylome. We tested our hypothesis NNMT plays crucial role by modulating protein methylation, leading inactivation tumor suppressors activation...

Abstract Purpose: We employed a metabolomics-based approach with the goal to better understand molecular signatures of glioblastoma cells and tissues, an aim toward identifying potential targetable biomarkers for developing more effective novel therapies. Experimental Design: used liquid chromatography coupled mass spectrometry (LC-MS/Q-TOF LC-MS/QQQ) discovery validation metabolites from primary established cells, normal human astrocytes. Results: identified tryptophan, methionine,...

Alzheimer's disease (AD) is a progressive and irreversible neurodegenerative disorder that gradually leads to the state of dementia. The main features AD include deposition amyloid-beta peptides (Aβ), forming senile plaques, development neurofibrillary tangles due accumulation hyperphosphorylated Tau protein (p-tau) within brain cells. In this report, seven dual-inhibitor molecules (L1-7) can prevent aggregation both Aβ p-tau are suggested. drug-like identification target proteins analyzed...

Nitric oxide (NO) reduction with carbon monoxide (CO) on the Pd(111) surface was studied under isothermal conditions by molecular beam techniques as a function of temperature, NO:CO composition, and flux. Systematic experiments were performed transient steady state conditions. Displacement adsorbed CO NO in reaction observed at temperatures between 375 475 K for all compositions studied. accumulation occurs conditions, below K, due to stronger chemisorption NO. The rates attain maximum about...

The first example of a Y-shaped ferrocene quinoxaline derivative with high and stable SHG response in polymeric films is reported.

In this work, we use high-level ab initio procedures to show that the high-energy isomers of C7H2 with a planar tetracoordinate carbon (ptC) atom serve as reactive intermediate leading formation an experimentally known ring–chain carbene, 1-(buta-1,3-diynyl)cyclopropenylidene (2). Among C7H2, latter is only low-lying carbene identified by Fourier-transform microwave spectroscopy. Here investigate ring-opening pathways C–C single bonds connected ptC in three different using coupled-cluster...

New ferrocenyl Schiff bases [Fc─C(H)═N─C 6 H 3 (OH)(R)] (R = ( 1 ), NO 2 )) have been synthesized and characterized using various techniques. Compound was further confirmed single‐crystal X‐ray diffraction analysis. Solvatochromism studies of showed redshift from nonpolar to polar solvents. In addition, results fluorescence indicated excellent aggregation‐induced emission properties. The quasi‐reversible redox wave in electrochemical the evidenced electron transfer ability ferrocene base...

Two (tetrahydrodibenzo[a,i]phenanthridin-5-yl)phenols that differ in their substituents at the para position (P1, R = H and P2, NEt2) were designed synthesized. The presence of a -NEt2 group probe P2 facilitates twisted intramolecular charge transfer (TICT) process, making emissive, which distinctly coordinated with boron trifluoride different amines electronic properties. A substantial increase emission intensity increasing viscosity surrounding environment smooth formation planar complex...

New Y-shaped ferrocene conjugated imidazole chromophores were prepared and fully characterized. The structure was confirmed by the single crystal X-ray diffraction technique. show interesting second-order nonlinear optical (NLO) properties in solution, as determined Electric-Field Induced Second Harmonic generation (EFISH) Remarkably, trifluoro substituted compound 3 is characterized a high μβEFISH value has good potential molecular building block for composite films with Generation (SHG)...

A global minimum and a heap of low-lying isomers with planar tetracoordinate carbon (ptC) are identified in the CAl 3 MgH 2 − system by computational quantum chemical investigations.

The molecules comprising the main group elements in lower valency are identified interstellar medium. Silicon is fifth most abundant trace element, associated with late-type stars and regions where developing, plays a crucial role forming dust grains. In recent past, integrated experimental computational strategies silicon chemistry have become increasingly popular, researchers several Si-bearing medium circumstellar envelopes. About 300 observed envelopes total, of which 15 molecules....

Eleven isomers of SiC4H2 lying within 50 kcal mol-1 have been theoretically investigated using density functional theory and high-level coupled-cluster methods. Among them, four isomers, 1-ethynyl-3-silacycloprop-1(2)-en-3-ylidene (1), diethynylsilylidene (2), 1-sila-1,2,3,4-pentatetraenylidene (4), 1,3-butadiynylsilylidene (5), already identified in the laboratory. The current investigation reports three low-lying (<1 eV) silylidenes [2-methylenesilabicyclo[1.1.0]but-1(3)-en-4-ylidene (3),...

A new eight-membered centrosymmetric ferrocenyl borasiloxane FcBSi (1) and its pyridine adduct FcBSiPy (2) were synthesized spectroscopically characterized. Further, the compound is confirmed by single-crystal X-ray diffraction studies, which crystallizes triclinic crystal system in space group P1̅ with an ring (B2O4Si2) configuration. Both compounds exhibit a negative solvatochromism nonpolar to polar solvents because dipole interactions between solvent solute molecules make high...

Isomers of CAl4Mg and CAl4Mg− have been theoretically characterized for the first time. The most stable isomer both neutral anion contain a planar tetracoordinate carbon (ptC) atom. Unlike isovalent CAl4Be case, which contains pentacoordinate atom as global minimum geometry, replacing beryllium with magnesium makes ptC due to increased ionic radii magnesium. However, it is relatively easier conduct experimental studies CAl4Mg0/− toxic. While molecule containing follows 18 valence electron...

A series of new N-arylated ferrocenepyrazole structures, carrying different donor or acceptor substituents in the para position aryl ring, has been synthesized by Chan–Lam cross-coupling reaction. The nonplanar geometric molecular structure some these chromophores together with their crystal packing was determined X-ray diffraction, and HOMO LUMO energy levels were evaluated electrochemical optical measurements density functional theoretical (DFT) calculations. By investigation solvent...

The pros and cons of using search algorithms alone in identifying new geometries have been discussed by the Si2C5H2 elemental composition as an example. Within 30 kcal mol-1 at CCSD(T)/def2-TZVP//PBE0/def2-TZVP level theory, coalescence kick cuckoo methods postulate merely four isomers (1, 3, 6, 7) for (O. Yañez et. al., Chem. Commun., 2017, 53, 12112). On contrary, chemical intuition yields fourteen (2, 4, 5, 8-18) within same energy range B3LYP/6-311++G(2d,2p) theory. Based on relative...

AIE-active N -arylated ferrocenyl pyrazoles show SHG efficiencies and used as highly selective sensitive fluorescent sensors for the detection of picric acid in mixed aqueous media.

Abstract Novel flat crown ether molecules have been characterized in silico using density functional theory. Monomer units of Si 2 C 3 with a planar tetracoordinate carbon (ptC) atom used as building blocks. Alkali (Li + , Na K Rb and Cs ) alkaline‐earth (Be 2+ Mg Ca Sr Ba metal ions, uranyl (UO ion selective complexes also theoretically identified. The high symmetry higher structural rigidity the host may likely impart selectivity chelation. potential energy surface parent elemental...

Dissociation pathways of the global minimum geometry Si2C5H2 with a planar tetracoordinate carbon (ptC) atom, 2,7-disilatricyclo[4.1.0.01,3]hept-2,4,6-trien-2,7-diyl (1), have been theoretically investigated using density functional theory and coupled-cluster (CC) methods. Si-C bond connected to ptC atom leads formation 4,7-disilabicyclo[4.1.0]hept-1(6),4(5)-dien-2-yn-7-ylidene (4) through single transition state. C-C an intermediate two identical states back 1 itself. Simultaneous breaking...

In this study, we report the synthesis and structural characterization of N‐arylated ferrocenyl pyrazole [Fc‐Pz‐(CF 3 )‐C 6 H 5 ‐R] (R = CH , 1 ; OCH 2 ), where Pz Fc Fe(η ‐C )(η 4 ) chromophores with D–π–A–π–D system. The solvatochromic behaviour compounds was investigated in various solvents from non‐polar to polar. When solvent polarity increases, charge transfer process produces more polarized excited state, consequently, positive solvatochromism observed. emission performance is weak...