In Silico Identification of Natural Product-Based Inhibitors Targeting IL-1ß/IL-1R Protein-Protein Interface.

IL-1ß mediates inflammation and regulates immune responses, cell proliferation, and differentiation. Dysregulation of IL-1ß is linked to inflammatory and autoimmune diseases. Elevated IL-1ß levels are found in patients with severe COVID-19, indicating its excessive production may worsen the disease. Also, dry eye disease patients show high IL-1ß levels in tears and conjunctival epithelium. Therefore, IL-1ß signaling is a potential therapeutic targeting for COVID-19 and aforementioned diseases. No small-molecule IL-1ß inhibitor is clinically approved despite efforts. Developing such inhibitors is highly desirable. Herein, a docking-based strategy was used to screen the TCM (Traditional Chinese Medicine) database to identify possible IL-1ß inhibitors with desirable pharmacological characteristics by targeting the IL-1ß/IL-1R interface. Primarily, the docking-based screening was performed by selecting the crucial residues of IL-1ß interface to retrieve the potential compounds. Afterwards, the compounds were shortlisted on the basis of binding scores and significant interactions with the crucial residues of IL-1ß. Further, to gain insights into the dynamic behavior of the protein-ligand interactions, MD simulations were performed. The analysis suggests that four selected compounds were stabilized in an IL-1ß pocket, possibly blocking the formation of an IL-1ß/IL-1R complex. This indicates their potential to interfere with the immune response, making them potential therapeutic agents to investigate further.

Computational investigation on physical properties of lead based perovskite RPbBr3 (R = Cs, Hg, and Ga) materials for photovoltaic applications.

In the modern era, the major problem is solving energy production and consumption. For this purpose, perovskite materials meet these issues and fulfill energy production at a low cost. Density functional theory and the Cambridge Serial Total Energy Package (CASTEP) are used to examine the characteristics of the cubic inorganic perovskites RPbBr3 (R = Cs, Hg, and Ga). In the context of the generalized gradient approximation (GGA), the ultrasoft pseudo-potential plane wave technique and the Perdew-Burke-Ernzerhof exchange-correlation functional are used for investigations. Structural, mechanical, electronics, and optical properties are investigated using CASTEP code. According to structural properties, compounds have a cubic nature with space 221 (Pm3m). Compounds formation energy (- 3.46, - 2.21, and - 3.14 eV)of (CsPbBr3, HgPbBr3, and GaPbBr3) and phonon calculations are studied and find that compounds are stable. The results of our investigation show that the compounds have narrow bandgaps of direct kind, with 1.85 eV for CsPbBr3, 1.56 eV for HgPbBr3, and 1.71 eV for GaPbBr3, respectively, indicating that they may be used to improve conductivity. Additionally, anisotropy (2.135, 3.651, 10.602), Pugh's ratio (1.87, 2.25, 2.14), and Poison's ratio (0.27, 0.31, 0.29) are traits that the compounds (CsPbBr3, HgPbBr3, GaPbBr3) display a ductile nature. The CsPbBr3 compound showed significant optical conductivity and absorption in terms of their optical properties, especially in the visible region, which makes them suitable for use in solar cell applications as well as for LED applications.

Optimization and Efficiency Enhancement of Modified Polymer Solar Cells.

In this study, an organic bulk heterojunction (BHJ) solar cell with a spiro OMeTAD as a hole transport layer (HTL) and a PDINO as an electron transport layer (ETL) was simulated through the one-dimensional solar capacitance simulator (SCAPS-1D) software to examine the performance of this type of organic polymer thin-film solar cell. As an active layer, a blend of polymer donor PBDB-T and non-fullerene acceptor ITIC-OE was used. Numerical simulation was performed by varying the thickness of the HTL and the active layer. Firstly, the HTL layer thickness was optimized to 50 nm; after that, the active-layer thickness was varied up to 80 nm. The results of these simulations demonstrated that the HTL thickness has rather little impact on efficiency while the active-layer thickness improves efficiency significantly. The temperature effect on the performance of the solar cells was considered by simulations performed for temperatures from 300 to 400 K; the efficiency of the solar cell decreased with increasing temperature. Generally, polymer films are usually full of traps and defects; the density of the defect (Nt) value was also introduced to the simulation, and it was confirmed that with the increase in defect density (Nt), the efficiency of the solar cell decreases. After thickness, temperature and defect density optimization, a reflective coating was also applied to the cell. It turned out that by introducing the reflective coating to the back side of the solar cell, the efficiency increased by 2.5%. Additionally, the positive effects of HTL and ETL doping on the efficiency of this type of solar cells were demonstrated.