Density functional theory calculations were carried out to study the interaction of heroin molecule with pristine and N-dopedTiO2 anatase nanoparticles. The oxygen atom of heroin molecule was found to be the binding site on the heroin molecule. In contrast, the binding site of TiO2 nanoparticle was positioned over the fivefold coordinated titanium atoms. The results showed that the adsorption e...

The adsorption of the H2S molecule on the undoped and N-doped TiO2 anatase supported Au nanoparticles were studied using density functional theory calculations. The adsorption of H2S on both Au and TiO2 sides of the nanoparticle was examined. On the TiO2 side, the fivefold coordinated titanium site was found to be the most favorable binding site, giving rise to the strong interaction of H2S wit...

A fundamental understanding of anomalous redox mechanisms in hexacyanometallate compounds, compared with conventional NaMO2 systems (M: transition metals), is presented based on first-principles calculations and experimental validations. From theoretical calculations, we identified low-spin and high-spin states of Fe ions coordinated by the cyanide group (-CN) with the same oxidation state (Fe2...

Reactive mineral-water interfaces exert control on the bioavailability of contaminant arsenic species in natural aqueous systems. However, the ability to accurately predict As surface complexation is limited by the lack of molecular-level understanding of As-water-mineral interactions. In the present study, we report the structures and properties of the adsorption complexes of arsenous acid (As...

Objective: The purpose of the present investigation was to ascertain how drug resistance in pancreatic cancer organoids affects efficacy chemotherapy. Study Design: Retrospective study Place and Duration: Jinnah International hospital, Abbottabad, 15th March- September, 2022 Methods: A total 72 patients both genders with were presented this study. After obtaining written consent from participan...

With the rise of interest in thermal neutron scattering data for advanced reactor, criticality safety, and shielding applications, new experimental are required evaluation materials or re-evaluation (or validations) previously evaluated materials. New a three-step process: (1) computing phonon characteristics, (2) dynamic structure factor (DSF) from data, (3) using setup to simulate data. All t...

In a series of recent experiments, the HOMO-LUMO energy gaps of small Si clusters deposited on a graphite substrate have been determined by Scanning Tunneling Microscopy (STM). The values obtained were found to be substantially smaller than the energy gaps of corresponding passivated clusters. This work considers dimensional reduction as a possible mechanism for a sizeable energy gap narrowing ...

Quantum dots (QDs) with core/shell (c/s) type configurations are promising candidates for photovoltaic (PV) applications, as they known to enhance the QD stability, and also expected reduce charge carrier recombination both by reducing trap states increasing separation. Hence, here we report detailed first-principles studies of different compositions c/s QDs made from nontoxic materials, namely...

Background: Hitherto metastatic colorectal cancer (mCRC) is the basis for second-leading death of all cancers. As first-line chemotherapy in mCRC treatment, an antiangiogenic combination bevacizumab with FOLFOX4 improved competence and overall survival (OS). We developed a new hybrid small molecule dual properties as therapy to study its synergistic effect on CRC cell lines patient-derived orga...

Disulfide bonds are required for the stability and function of a large number of proteins. Recently, the results from genome analysis have suggested an important role for disulfide bonds concerning the structural stabilization of intracellular proteins from hyperthermophilic Archaea and Bacteria, contrary to the conventional view that structural disulfide bonds are rare in proteins from Archaea...