Journal of Molecular and Engineering Materials

The immune system’s primary response to injury, stress, or infection is inflammation. It affects many people as they get older and is a response related to diseases such as cancer, osteoporosis, inflammatory bowel disease, cardiovascular disease, obesity, rheumatoid arthritis, and asthma. Therefore, it is important to have effective treatments. Nonsteroidal anti-inflammatory drugs (NSAIDs) are commonly used but they have many side effects and high costs. Natural products have emerged as potential regulators of immune responses and inflammation. Cinnamaldehyde (CM), a plant-derived compound with a simple chemical structure but possessing diverse pharmacological activities, has garnered considerable interest. In this study, we have computationally assessed the CM anti-inflammatory potential and compared it with commercially used anti-inflammatory drugs, namely indomethacin (INDO), diclofenac (DIC), and naproxen (NAP) utilizing various tools. CHEM3D facilitated overlay and alignment analyses, with molinspiration assessed drug likeliness and bioactivity, while vNNADMET, SWISS ADME, and admetSAR were instrumental in studying pharmacokinetics parameters and toxicity, Galaxxrefine was employed for simulation studies, and iGEMDOCK, along with DS-visualizer, aided in the examination of molecular interactions. Additionally, in vitro analysis of serum protein protection and anti-cathepsin B activity was observed at ${10}^{-6}$M and ${10}^{-9}$M, respectively. The combined findings from in silico and in vitro studies strongly suggest the significant anti-inflammatory potential of CM when compared to commercially available anti-inflammatory drugs.

Liquid crystal polymers (LCPs) are now highly focused by researchers due to their improved thermal properties, mechanical strength, excellent dielectric strength, resistance to solvents, better dimensional stability, and gas barrier properties. LCPs can be used in valuable widespread applications such as energy storage, high-performance polymer fibers, actuators, information technologies, surface modification, shape memory materials, data storage, fiber optics, the medical field, electrical or electronics devices, aircraft, chemical, domestic equipment, ultra-high-strength fibers, biosensing, advanced communication systems, satellite systems, biosensing, bio-oscillators, and bioprocess monitoring. LCPs can self-assemble into different liquid crystalline phases like nematic, cholesteric, smectic, and columnar phases. The self-assembling structures of LCPs can be affected by the chemical and structural structures of the backbone of the polymeric material, nearby alkyl tails, mesogenic units, flexible spacers, etc. Depending on the mesogenic units in their molecular architecture, LCPs are basically classified into various categories, such as crosslinked, main chain, and sidechain. Again, they are also classified as cholesteric, nematic, and smectic mesophases. This paper provides a fundamental understanding, an informative overview, and details of structural aspects, properties, classification, commercial aspects, and applications of LCPs.

In biomedical applications, various additive manufacturing (AM) techniques such as fused deposition modeling (FDM), inkjet, stereolithography (STL), direct powder extrusion (DPE), and selective laser sintering (SLS), as well as other digitally controlled 3D printing (3DP) techniques, are used. Advances in AM methods have led to the development of tissues, microdevices, artificial organs, personalized prostheses and orthoses, dental and various bone implants, biopharmaceutical applications and drug delivery system (DDS), and patient-specific surgical models, etc. that require multiscale structures, materials and functions. It enables the three-dimensional (3D) design and manufacturing of biomedical products with complex geometries. Additionally, it enables the modeling and 3DP using the biomimetic approach for applications that require lightweight and durable structures as well as biocompatibility. The purpose of this study is to review macro-to-nano multiscale AM technologies, design and modeling status, materials, and applications used for biomedical applications. Additionally, recommendations are given on what needs to be done to overcome the current limitations and challenges of micro/-nano printing in current AM technologies.

This paper employs a first-principle approach to systematically investigate the superconducting state parameters in (TaNb)_X(TiZrHf)${}_{1-X}$ alloys (where X varies from 0 to 1). Utilizing advanced computational techniques, we elucidate the critical factors influencing the superconducting behavior of this mixed-metal system. Our study provides valuable insights into the tuning of critical temperature ($T_C$) and other essential parameters, offering a comprehensive understanding of the superconducting properties. It has been that, due to the simple averaging effect of the individual density of states (DOS) contributions and consistent increase in the electrostatic repulsion between ions, the DOS and Coulomb pseudopotential increase linearly with concentration. The lattice disorder and weak isotope effect affect the electron–phonon coupling strength thereby affecting the critical temperature ($T_C$) of the material. The outcomes contribute to the design and optimization of novel superconductors with potential applications.

The fascinating and diverse properties of double perovskites (DP) materials have attracted attention due to electrical, magnetic and structural properties. Due to their potential for usage in capacitive devices, memory devices, tuneable microwave filters, and other devices, the DP recently gained a lot of scientific interest. It is well known that these compounds demonstrate magnetoresistance and magnetocapacitance near ambient temperature. The DP compound (Ho₂NiMnO₆(HNMO) was prepared by conventional solid-state reaction method. The X-ray diffraction (XRD) analysis confirms the structure is monoclinic with the space group P21/n. The phase formation was further verified via FTIR spectral studies. FESEM was employed to investigate the morphology of the sample. Frequency-dependent dielectric constant, dielectric loss and conductivity were investigated at room temperature from 1000Hz to 1MHz.

The study of magnetic nanostructures is interesting because of its applications. Some of them are the development of magnetic refrigerators, ferrofluids, drug delivery systems, fabrication of devices with giant magnetoresistance effects, and high-frequency transformers. The physical and chemical properties of metal changes due to silica coating. The interaction potential can be manipulated using surface coatings and also the particle shape can be controlled. Nanoparticles with a proper surface coating are of interest for several other applications in optoelectronic devices and in the biomedical field. Thus, developing a new synthetic route for these particles and investigating the stability of magnetic materials are of great importance. Silica coating improves the chemical stability and electrical resistivity of the material. In this study, Ni₃Fe (core) nanoparticles were prepared and the silica shell for this core was synthesized. The as-prepared X-ray diffraction (XRD) patterns and 300°C annealed sample of Ni₃Fe/SiO₂ shows a characteristic hump in the low angle range confirming the presence of amorphous cristobalite phase of SiO₂. The size of the Ni₃Fe cluster in the Ni₃Fe/SiO₂ composite was estimated to be 8nm and 9nm, respectively, for the as-prepared and annealed samples. Vibrating sample magnetometer (VSM) measurements show the Ni₃Fe to silica ratio to be 59:41. A small decrease in the coercivity value, is probably due to morphological changes associated with the coating. Scanning electron microscope (SEM) studies of the as-prepared and annealed Ni₃Fe/SiO₂ powder particles are of flowerlike morphology and in agglomeration. The impedance spectra were found at room temperature for the as-prepared samples.

An estimation of category of liquid crystalline (LC) phase based on composite lattices using linear algebra and lattice parameters is proposed. The vector space in three dimensions $(3\mathrm{\text{D}})$ is dissolved in the initial phase into two dimensions $(2\mathrm{\text{D}})$, and one dimension $(1\mathrm{\text{D}})$ subspace in a 3D crystal, respectively, rotate and/or slide between each other during thermal process. In linear algebra, this state is designated as $[2\mathrm{\text{D}}\oplus 1\mathrm{\text{D}}]$ composite subspaces of vector. As per linear algebraic approach, $[2\mathrm{\text{D}}\oplus 1\mathrm{\text{D}}]$ is not identical with 3D, and the mathematical sign ⊕ indicates addition directly. The phase is represented as $[2\mathrm{\text{D}}\oplus 1\mathrm{\text{D}}]$ lattice-based composite phase. Apart from the $[2\mathrm{\text{D}}\oplus 1\mathrm{\text{D}}]$ phase, two more mixed phases with $[1\mathrm{\text{D}}\oplus 1\mathrm{\text{D}}]$ and $[1\mathrm{\text{D}}\oplus 1\mathrm{\text{D}}\oplus 1\mathrm{\text{D}}]$ may also be theoretically studied using linear algebra. Finally, the category of phase is proposed to be analyzed with link to its transition temperature.

Gram-negative bacteria represent a formidable challenge due to their exhibition of elevated resistance to various antibiotics. This study delves into the crisis posed by antimicrobial resistance (AMR), focusing on the alarming rise of bacteria (Gram-negative), such as Escherichia coli (E. coli) and Pseudomonas aeruginosa (P. aeruginosa), notorious for their severe infections. By examining the binding interaction with antibiotics (ampicillin, ciprofloxacin, trimethoprim, pentamidine, furamidine, and oligoamidine) and bacterial protein targets, the study utilized molecular docking and ligand-binding analysis. The result reveals different LibDock scores with the bacterial strain. Higher scores indicate stronger binding. Pentamidine exhibited the highest scores with all bacterial strains. CDOCKER energy due to interaction was computed to analyze the molecules binding with the bacteria, and pentamidine stood with higher CDOCKER value, indicating strong binding affinity. The work also assessed the antibiotics likeness using the rule of Lipinski’s five (RO5), and several antibiotics conform to the criteria. Molecular dynamics simulations were conducted to estimate compound stabilities, revealing stable conformations. The results revealed a stable potential energy (PE) profile for 5V7A Chain B. The RMSD profiles exhibited deviations within certain time intervals, indicating potential conformational changes in the antibiotics.

The study focuses on the characterization of Aluminum (Al-6061) coated with RF-sputtered Zinc Oxide (ZnO) thin film, aiming to understand the complex interactions between microstructure, wettability, cavitation resistance, and corrosion performance. The study involves the use of various analytical techniques such as Field Emission Scanning Electron Microscopy (FESEM), energy-dispersive X-ray spectroscopy (EDS), X-ray diffraction (XRD), and water contact angle (WCA) measurements. The cavitation erosion testing has been conducted under various factors namely jet velocity (m/s), impingement angle (°), and stand-off distance (cm), respectively, and that too at various levels. Further, with the use of RSM, the study also contributes to the interplay in between factors and acquiring optimized results. Moreover, the findings of the study provide valuable insights into the effectiveness of the ZnO coating in enhancing corrosion resistance and reducing mass loss due to cavitation erosion. The study’s results offer significant implications for the engineering and design of protective coatings for Aluminum surfaces, with the potential to enhance durability and performance in various industrial applications.

This work focuses on the detailed crystal structure and dielectric properties of LaCrO₃ and Ni-doped LaCrO₃ (LaCr${}_{0.9}$Ni${}_{0.1}$O${}_3)$ compounds. Both the samples were synthesized via the auto-combustion route. The orthorhombic crystal structure with Pbnm space group of both the synthesized samples was confirmed using X-ray diffraction measurements. The average crystallite size of LaCr${}_{0.9}$Ni${}_{0.1}$O₃compound is 52.71nm which was determined from the Debye Scherrer formula. In Ni-doped LaCrO₃compound, the formation of Cr${}^{4+}$ ions at the octahedral sites affects the dielectric properties. Enhancement in AC conductivity in LaCr${}_{0.9}$Ni${}_{0.1}$O₃ compound is due to the hopping of charge carriers in the material.