Hanane Etabti

The RAF–MEK–ERK signaling pathway plays a central role in cancer development and progression and represents an important target for anticancer drug discovery. Simultaneous targeting of components of this pathway may therefore represent a promising strategy for cancer treatment. A quantitative structure-activity relationship (QSAR) model was developed using multiple linear regression (MLR). The QSAR model showed satisfactory predictive performance based on complementary internal and external validation metrics. The selected molecular descriptors were used to guide the structural modification of substituents, resulting in higher predicted activity. Accordingly, ten new molecules were designed through strategic substituent modifications. Synthetic routes for these compounds were also proposed based on reported literature procedures. Molecular docking, molecular dynamics (MD) simulations, and Petra, Osiris, and Molinspiration (POM) analyses supported the prioritization of Pred 9 and Pred 10 as computationally designed candidates for further investigation. In silico absorption, distribution, metabolism, excretion, and toxicity (ADMET) predictions indicated that Pred 9 and Pred 10 may exhibit favorable pharmacokinetic properties. Overall, the results support the consideration of these compounds for experimental synthesis and biological evaluation. However, Pred 9 and Pred 10 have not yet been synthesized or experimentally evaluated for MEK1 inhibition or anticancer activity.

The development of sustainable, cost-effective, and environmentally friendly photovoltaic absorbers is essential for advancing next-generation solar cell technologies. In this study, we investigate the thallium-based halide perovskite TlPbI₃ through a synergistic combination of density functional theory (DFT), solar cell capacitance simulator in one dimension (SCAPS-1D) device simulation, and machine learning (ML). Structural optimization, tolerance factor, formation energy, and phonon dispersion curve confirmed the structural, dynamic, thermodynamic, and mechanical stability of cubic TlPbI₃, with elastic constants fulfilling Born's stability criteria. The calculated direct band gap of 1.26 eV at the R point falls within the optimal range for single-junction photovoltaics. Charge density mapping indicated mixed ionic-covalent bonding, ensuring structural robustness. Mechanical analysis confirmed ductility and thermal stability, with an estimated melting temperature of ∼757 K. Optical results showed strong absorption in the visible region, a high static dielectric constant (ε₀ ≈ 4.6), and low reflectivity, underlining the suitability of TlPbI₃ for optoelectronic devices. SCAPS-1D simulations were performed on different heterojunction configurations, optimizing absorber thickness, doping density, defect density, and buffer layers. The best-performing device, fluorine-doped tin oxide (FTO)/cadmium sulfide (CdS)/thallium lead triiodide (TlPbI₃)/copper (Cu), delivered a power conversion efficiency (PCE) of 22.20% with open-circuit voltage (V_OC) = 0.7987 V, short-circuit current density (J_SC) = 34.56 mA cm⁻², and fill factor (FF) = 80.40%, confirming the strong photovoltaic potential of TlPbI₃. Machine learning models, trained on simulation datasets, successfully identified absorber thickness and defect density as the most critical factors influencing device performance. This integrated computational framework demonstrates the potential of TlPbI₃ as a viable absorber material for next-generation solar cells and provides valuable predictive insights to guide experimental development.

The structural, electronic, optical, mechanical, magnetic, thermal, and hydrogen storage properties of boron-based hydrides XBH₃(X = Ba, Sr) are investigated in this work through DFT calculations using the WIEN2K Simulation Package. Their potential for H₂ storage is highlighted, underscoring their importance for energy storage applications. The studied boron-based hydrides, XBH₃ (X = Ba and Sr), crystallize in a cubic phase, according to structural optimizations. For BaBH₃ and SrBH₃, the calculated lattice constants are 3.71 Å and 3.52 Å, respectively. These compounds are metallic, according to the analysis of their electronic properties. The Pugh index and Cauchy pressure confirmed the brittleness of both hydrides. A thorough examination of the formation energy, elastic characteristics, and phonon dispersion curves has verified that these materials are thermodynamically, mechanically, and dynamically stable. These materials have high dielectric functions in the visible spectrum, according to the optical properties of XBH₃ (X = Ba, Sr). The absorption spectra, on the other hand, show a noticeable peak in the ultraviolet region. The heat capacity curves of these hydrides indicate their capacity to conduct thermal energy effectively. XBH₃ (X = Ba, Sr) shows encouraging hydrogen storage capacities of 1.96 weight% and 2.89 weight%, respectively, according to gravimetric analysis. These findings demonstrate the perovskite hydrides’ significant potential for application in hydrogen storage systems and optoelectronics applications.

Azulene-core-based hole-transporting materials (HTMs) are emerging as stable, efficient candidates for perovskite solar cells (PSCs). This study introduces five novel HTMs (AZU1-AZU5) featuring a donor-π-acceptor (D-π-A) framework, combining an azulene core with dimethoxy triphenylamine (DMTPA) and modified acceptor groups. Quantum chemical approach using density functional theory and time-dependent DFT revealed that these materials possess well-aligned HOMO energy levels (-5.25 to -5.32 eV), reduced exciton binding energies (0.10 to 0.20 eV), and strong absorption in the visible region (λ_max ≤ 539 nm), enhancing their suitability for hole extraction in PSCs. Compared with the reference molecule AZU-OMeTPA, the designed HTMs exhibit lower hole reorganization energies (0.2108 to 0.2316 eV) to ensure fast and efficient hole transport. Excited-state charge transfer characteristics, such as the amount of charge transfer q^CT, charge density difference, charge transfer distance (D_index), hole electron overlap (S_±), H-index, t-index, and others, were evaluated alongside ionization potential and electron affinity. Among the studied HTMs, AZU3 showed the highest UV absorption in both gas and solvent phases. AZU5 exhibited the deepest fitting HOMO energy level (-5.31 eV), lowest binding energies, lowest HOMO–LUMO energy gap (1.24 eV), and highest dipole moments. The higher q^CT (0.992), total amount of charge transfer (6.58e), and intrinsic charge transfer (93.02%) make AZU5 a stronger candidate for the enhanced charge transfer character. These findings highlight the impact of acceptor modifications on tuning HTM performance, offering a strategic pathway toward designing efficient HTMs for next-generation PSCs. Nevertheless, the present work is limited to computational predictions, and future experimental investigations are necessary to confirm the simulated trends and address potential device-level influences.

This study presents a detailed first-principles investigation of lead-free double perovskites Li2PdCl6 and Na2PdCl6 to evaluate their suitability for high-efficiency solar cell applications. Using Density Functional Theory (DFT) and SCAPS-1D simulations, we explored their structural, electronic, optical, mechanical, thermoelectronic, and photovoltaic properties, along with population analysis. Both materials are structurally stable, with Na2PdCl6 exhibiting slightly greater stability based on Goldschmidt tolerance factors and formation energies. Direct band gaps are calculated as 1.195 eV (Li2PdCl6) and 1.110 eV (Na2PdCl6) using GGA-PBE, and 2.225 eV and 2.133 eV with HSE06, placing them close to the optimal range for single-junction solar cells. PDOS and charge density analyses confirm strong bonding and atomic-level contributions. Optical results reveal excellent visible light absorption and low reflectivity. Mechanically, Li2PdCl6 is more ductile, while Na2PdCl6 is stable yet brittle. Anisotropy indices suggest both are mechanically reliable. Thermoelectronic analysis shows good temperature-dependent heat capacity, debye temperature, thermodynamically stable and raman effect, supporting their potential in optoelectronic devices. Population analysis validates electronic behavior and bonding characteristics. Photovoltaic performance was assessed using SCAPS-1D by varying absorber layer thickness, defect densities, and shallow acceptor concentrations across different temperatures. Na2PdCl6-based devices exhibit superior performance, achieving a PCE of 25.55%, JSC of 42.55 mA/cm2, FF of 79.16%, and VOC of 0.758 V. In comparison, Li2PdCl6 attains a PCE of 23.06%, JSC of 38.12 mA/cm2, FF of 76.97%, and VOC of 0.786 V. Na2PdCl6 also exhibits better defect tolerance and thermal stability. Overall, Na2PdCl6 emerges as a promising, eco-friendly material for next-generation solar cells, with Li2PdCl6 offering a strong alternative.