Investigating the Therapeutic Activity of C4N as a Targeted Drug Delivery System for Acetaminophen and Thioguanine through DFT Simulations Memona Nazeer, Muhammad Yar, Khurshid Ayub, Imene Bayach, Nadiah Almutlaq, Kawther Al Amer ACS Omega, 2026 High Resolution Image Download MS PowerPoint Slide The targeted drug delivery systems (TDDS) minimize the adverse side effects of traditional drug delivery methods on healthy tissues. In the current study, the C 4 N nanocarrier for antipyretic and anticancer drugs acetaminophen (APAP) and thioguanine (TG), respectively, is investigated by using density functional theory (DFT) simulations. The interactions between APAP/TG drugs and the C 4 N surface are analyzed by using interaction energies, NCI, QTAIM, EDD, NBO, FMO, and Dipole moment analyses at the ωB97XD/6–31G (d,p) level of theory. The adsorption energies in both gas and solvent phases, including BSSE corrections, were slightly higher for APAP@C 4 N as compared to TG@C 4 N. The NCI analysis revealed that non–covalent interactions, dominated by van der Waals forces, play a significant role in drug-surface interactions. QTAIM analysis provides further details of the noncovalent interactions. Charge transfer between the C 4 N surface and APAP/TG drugs is quantified through EDD and NBO analysis. The greater decrease in the energy gap (E HOMO–LUMO ) of the C 4 N surface from 6.47 to 5.19 eV after complexation with thioguanine indicates its higher reactivity. The release behavior of the drug will show a change in dipole moment under different pH levels. The low pH, which simulates the tumor microenvironment, favors desorption of thioguanine from the C 4 N carrier. To complement DFT calculations, molecular docking, and molecular dynamics (MD) simulations are carried out to assess the binding and dynamic stability of the complexes. The study characterizes C 4 N as a potential drug delivery carrier with high prospects for controlled release at the target site.
Synergistic MoS2–Gold Nanohybrids for Sustainable Hydrogen Production Shrouq H. Aleithan, Shroq S. Laradhi, Kawther Al-Amer, Hany M. Abd El-Lateef Catalysts, 2025 Extensive research has been conducted on the catalytic properties of molybdenum disulfide (MoS2) materials in the context of the hydrogen evolution reaction (HER). This study focuses on exploring hybrid MoS2/Au structures as a catalyst for HER, utilizing linear sweep voltammetry as the experimental methodology. Firstly, 2D-MoS2 flakes were synthesized by the chemical vapor deposition (CVD) approach and directly added to gold nanoparticles during or after their preparation process. The prepared nanocomposites were characterized by Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), Raman spectroscopy, and scanning electron microscopy with energy-dispersive X-ray analysis (SEM/EDX). The HER performance was tested for the two resulting samples to show that the preparation of gold nanoparticles with the coexistence of CVD-MoS2 flakes produces a superior electrocatalytic performance of the sample in a neutral medium. Notably, the onset potential was measured as −0.152 V (versus reversible hydrogen electrode (RHE)) with an exchange current density (j0) of 0.22 mA/cm2. Chronoamperometric data show that all composites retained initial current densities for 15 hours, confirming stable, efficient HER performance post-decay.
Comparative study for the removal of methylene blue via adsorption and photocatalytic degradation EA El-Sharkawy, AY Soliman, KM Al-Amer Journal of colloid and interface science 310 (2), 498-508 , 2007 2007 Citations: 227
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Comparative study for the removal of methylene blue via adsorption and photocatalytic degradation EA El-Sharkawy, AY Soliman, KM Al-Amer Journal of colloid and interface science 310 (2), 498-508 , 2007 2007 Citations: 227
