PD-1/PD-L1 axis is a key immune checkpoint in cancer immunotherapy. The interaction between PD-1 (expressed on T-cell) and its ligand PD-L1 (overexpressed on tumor cell) suppresses immune function, promoting cancer progression. Blocking the association between PD-1 and PD-L1 can prevent cancerous cells from evading the immune system, while monoclonal antibodies (mAbs) targeting this pathway demonstrate strong clinical success. However, their immune-related side effects, poor permeability, and high cost limit their usage, emphasizing the need for small-molecule inhibitors (SMIs). Given the limited success of investigational SMIs, drug repurposing offers a promising approach due to its lower cost, known safety, and faster development. This study aims to identify or repurpose existing drugs as PD-1/PD-L1 inhibitors. A three-tiered docking-based virtual screening (quick, normal, and accurate) was conducted using the lead finder docking algorithm implemented in Flare (Cresset software), with the co-crystallized ligand serving as the reference for score cutoffs. Compounds were shortlisted based on binding orientation, key interactions, and docking energy, yielding six potential candidates. To evaluate binding stability and conformational dynamics, 500ns molecular dynamics simulations (MDs) were performed for each docked complex (including reference) using Cresset software, and parameters such as RMSD, RMSF, Rg, PCA, and MM/GBSA binding energies were analyzed. Docked complexes were visualized using ICM Molsoft, and data plots were generated by QtGrace. The shortlisted compounds were subsequently validated through an ELISA-based assay to determine their inhibitory potential against PD-1/PD-L1 interaction.

Efficient hole-transport materials and robust blue emitters remain bottlenecks in organic optoelectronics. We computationally designed and screened π-extended benzazaphosphole derivatives (1-9) to clarify how donor/acceptor substitution and conjugation control charge transport, emission, and nonlinear optical (NLO) response. The series exhibits narrowed frontier orbital gaps (≈2-3 eV) consistent with intra-molecular charge transfer, blue shifted S1 → S0 fluorescence with substantial oscillator strengths and a systematic preference for hole transport (λh < λe across the set). Stand out candidates include: 6, with an exceptional static first-order hyperpolarizability βtot ≈ 7.7 × 103 a.u., and 7, which shows low hole reorganization energy (λh ≈ 0.13eV) together with balanced photophysics. Computed energy level alignment indicates compatibility with representative fullerene ETMs and common HTMs, supporting integration into OLED/OSC stacks. Collectively, 6-8 emerge as priority targets for experimental validation as blue emissive HTMs with strong NLO potential.

Elucidating the role of the hydrophobic groove in mineralocorticoid receptor (MR)-spironolactone interactions is important for structure-based drug design, receptor modulation, and the development of more selective MR antagonists. Despite the clinical importance of spironolactone, the contribution of the hydrophobic groove, particularly residues M807, F829, M845, C849, and M852, remains underexplored. Here, we demonstrate through molecular dynamic simulations that these hydrophobic residues, together with polar residue N770, stabilize the thioacetyl moiety of spironolactone. Binding free energy calculations of the hydrophobic groove, both with the complete binding site and with the groove alone, demonstrate the impact of the groove's hydrophobicity along with the polar residues N770, Q776, and R817. Simulation results, supported by statistical analysis, highlight the groove's structural and energetic significance. Site-directed mutagenesis targeting residues F829, M845, and C849 further clarifies their role in the binding mechanism, offering insights for rational drug design and biomarker development. The crystal structure of the MR-spironolactone complex (PDB ID: 3VHU) was retrieved and mutated using COOT. Mutant complexes were constructed and subjected to 1μs molecular dynamics simulations using GROMACS. Binding free energies were calculated via MM/PBSA. Residue-ligand interactions were analyzed from MD trajectories using LigPlot + and GROMACS tools. Statistical significance of residue contributions was assessed using ANOVA, comparing polar and hydrophobic residue mutations across simulated complexes.

The successful synthesis of MA2Z4 (M = Mo, W, Nb; A = Si, Ge; Z = P, As) material has recently attracted the interest of researchers. However, they are usually non-magnetic in nature. Based on this, we investigated the geometrical structures, electronic properties and magnetic properties of pure MoSi2P4 monolayers and MoSi2P4 monolayers adsorbed 3d transition metal elements by first principles. Our results show that pure MoSi2P4 is non-magnetic with a bandgap of 0.60eV. After adsorbing the transition metal, the electronic structure of all the systems is changed, showing semiconducting or semi-metallic properties. Among these systems, Co, Cr, Fe, Mn, Ti, and V adsorption systems produced magnetic moments ranging from 1.09 μB to 4.38 μB, and all the remaining systems were calculated to be n-type doped except for the Co adsorption system, which was p-type doped. We have also calculated the magnetic anisotropy properties of all systems. Among them, the Co system exhibits the largest absolute value of 3.02meV/f.u., which shows perpendicular magnetic anisotropy. Our calculations indicate the potential value of monolayer MoSi2P4 in the application of spintronic devices. This work uses the Vienna ab initio simulation package (VASP) software package based on density-functional theory (DFT) for structural optimization, static calculations, electronic structure and magnetic properties. The data were processed using the VASPKIT software package.

The electronic distribution, aromatic properties, spectroscopic properties, and thermodynamic behaviors of the niclosamide compound, which has antiviral, antiparasitic, and anticancer potential properties, were interpreted in different environments. All quantum chemical calculations were performed using density functional theory (DFT) with the B3LYP functional and 6-311++G(2d,2p) basis set with Gaussian 09 software in various phases. Thermodynamic parameters such as heat capacity, enthalpy, entropy, and Gibbs free energy of the nucleosamide molecule were calculated in various phases in the temperature range of 200-1000K. Molecular surface analyses were performed to investigate the reactivity properties. The aromaticity of the benzene rings of the nucleosamide molecule was evaluated in various phases using HOMA indices. Orbital composition analysis with Mulliken partition was performed to determine the percentage contribution of atomic orbitals to HOMO and LUMO. Additionally, UV-Vis absorption spectra were examined in various phases to investigate the effects of solvent and environment on electronic transitions.

Chirality-induced spin selectivity (CISS) represents a remarkable quantum phenomenon whereby electron transmission through chiral molecules, such as DNA, becomes intrinsically spin-polarized even in the absence of magnetic fields. Despite extensive experimental verification of static CISS effects, achieving dynamic control over spin polarization remains an open challenge. Terahertz (THz) radiation offers a promising route to externally modulate molecular electronic structure on sub-picosecond timescales. In this study, we develop a theoretical model that unifies THz-driven Floquet dynamics with the spin-orbit coupling inherent to chiral DNA, thereby introducing the concept of Floquet-CISS, a light-induced regime of topologically controlled spin transport in biological helices. An effective low-energy Hamiltonian incorporating kinetic motion along the DNA helix, spin-orbit coupling, and the interaction with circularly polarized THz fields was formulated and solved using Floquet theory. The resulting quasi-energy spectra, Berry curvature, and spin polarization were numerically evaluated using plane-wave expansion and LAPACK-based diagonalization. The simulations reveal that THz fields dynamically reshape the Berry curvature, induce tunable spin-split Floquet bands, and produce helicity-dependent spin polarization exceeding 60%. These effects arise entirely from light-matter coupling without magnetic components, establishing DNA as a bio-topological spin filter capable of ultrafast, reversible spin control. The Floquet-CISS mechanism provides a theoretical blueprint for THz-programmable molecular spintronics and paves the way toward optically reconfigurable bio-quantum devices.

Recent outbreaks of the Zika virus (ZIKV) worldwide have underscored its growing epidemiological significance, leading to its recognition as an international health concern. The steady annual rise in ZIKV cases has transformed it into a major challenge for global public health systems. Despite ongoing efforts, the development of effective therapeutic agents against the virus remains difficult. Among the promising avenues for treatment are natural products, particularly those derived from medicinal and aromatic plants. These substances act as reservoirs of beneficial chemical compounds that can contribute to developing effective therapies. This work used computer methods to examine 26 bioactive molecules derived from plants as potential Zika inhibitors. Baicalin, epicatechin gallate, epigallocatechin gallate, isoquercetin, and sophoroflavenone are plant-derived bioactive molecules that have demonstrated significant stability at the active site of the receptor examined (PDB code: 5TFR). They provided intense binding energies and were also stabilized at the active site of the target receptor by standard hydrogen bonds. These results were validated by molecular dynamics simulation at 500ns. The molecules chosen to meet essential therapeutic criteria, such as those of Lipinski, have good ADMET characteristics and are not toxic. As a result, they have excellent pharmacokinetic properties and appreciable bioavailability. The findings of this research strongly suggest that these five molecules could be potential inhibitors of anti-Zika action in the future.

The application of Raman spectroscopy for detecting furfural dissolved in transformer oil represents a highly promising approach for online monitoring for assessing the aging process of transformer insulating paper. Combining density functional theory (DFT) computational simulations with experimental measurements, the characteristic Raman spectra of the furfural molecule were analyzed, and the assignments of its key vibrational modes were determined. Furfural molecular clusters of varying sizes were constructed to investigate the effect of intermolecular hydrogen bonding forces on the Raman signals. The Raman spectra of furfural in solvents with different dielectric constants were measured. Comparison with simulation results indicates that enhanced solvent polarity induces a rearrangement of the electron cloud around the C=O bond, an increase in dipole moment, and a narrowing of the band gap. These changes thereby result in a red shift of the Raman peak position and an enhancement of scattering intensity. This work deepens the understanding, at the microscopic level, of the aggregation behavior of furfural in transformer oil and the influence of the solvent environment on its Raman characteristics. All quantum chemical calculations were conducted using the Gaussian 16W program, and molecular structures were built using GaussView 6.0. The ground-state geometry of furfural was optimized using DFT with the B3LYP functional. The solvent effect caused by solvents with different dielectric constants was simulated and calculated using the polarized continuum model (PCM) of furfural. For all computations, the 6-311+G (2d, p) basis set was employed for C, H, and O atoms.

Double perovskites have emerged as promising candidates for renewable energy technologies due to their structural simplicity and thermodynamic stability. Among them, K2AgRhF6 is the most stable (-2.54eV/atom), consistent with its highest bulk modulus (64.15 GPa), tolerance factor (0.85), and octahedral factor (0.86). Elastic analysis indicates ductile behavior for K2AgRhF6 (ν = 0.35, B/G = 3.13) and K2AgRhBr6 (ν = 0.28, B/G = 1.99), while K2AgRhCl6 (ν = 0.26, B/G = 1.75) and K2AgRhI6 (ν = 0.13, B/G = 2.37) lie near the brittle-ductile threshold. Band structure calculations reveal semiconducting gaps of 2.56eV (F), 2.03eV (Cl), 1.44eV (Br), and 0.55eV (I), with K2AgRhBr6 and K2AgRhI6 exhibiting strong optical absorption in the visible spectrum. Thermoelectric analysis yields figures of merit approaching 0.75 at room temperature across the series, highlighting their efficiency in energy conversion. Collectively, these findings position K2AgRhX6 halide double perovskites as robust, lead-free multifunctional materials with integrated structural stability, tunable optoelectronic response, and promising thermoelectric efficiency for next-generation optoelectronic devices. In this work, density functional theory (DFT) calculations within the WIEN2k framework were used to explore the structural, mechanical, electronic, optical, and thermoelectric properties of halide-based double perovskites K2AgRhX6 (X = F, Cl, Br, I). All compounds crystallize in the cubic Fm3-m (225) space group, and their negative formation energies confirm thermodynamic stability.

In the present work, the investigation of polycrystalline nanomaterials has been extended to a specific nanoalloy of copper and tantalum having a 9:1 atomic concentration. The study aims to analyze the influence of temperature and average grain size (AGS) on the mechanical behavior of the polycrystalline Cu-Ta nanoalloy. The results indicate that the critical grain size of polycrystalline 9Cu-Ta is smaller than that of pure Cu. The critical grain size of polycrystalline Cu (6.86nm) is reduced to 3.89nm with the addition of approximately 10% Ta atoms. This reduction is attributed to the combined effects of dislocation slip and subgrain strengthening mechanisms. Furthermore, the investigation highlights the variation of mechanical properties with increasing temperature and the influence of temperature on the critical grain size. The analysis also reveals the existence of distinct plastic deformation mechanisms corresponding to the critical grain size in the polycrystalline Cu-Ta nanoalloy. Molecular dynamic simulation has been carried out under a fixed strain rate of 1.0 × 1010s-1 for specifically analyzing the effect of temperature and average grain size (AGS) of the polycrystalline nanoalloy using embedded atom method potential (EAM). The polycrystalline structures with different grain sizes were generated using the Voronoi construction method. Simulations were carried out to evaluate the effect of temperature and grain size on the deformation behavior. The obtained data were analyzed to determine the critical grain size, variation in mechanical properties, and the associated deformation mechanisms of the polycrystalline 9Cu-Ta alloy.