Targeting MurB from <i>Helicobacter pylori</i>: insights from virtual screening, molecular docking and molecular dynamics simulation

Helicobacter pylori is a gram-negative, helical-shaped bacteria found in the mucus lining of the stomach of humans responsible for causing sores or an ulcer. H. pylori is becoming a multi-drug resistant bacterium, which in turn demands the need for development of alternative treatment strategies for the proper management of diseases. The peptidoglycan biosynthesis pathway is critical for the synthesis of cell walls and for the survival of H. pylori. There are several crucial enzymes in this biosynthesis pathway which can act as significant drug targets against H. pylori. One of these important enzymes is UDP-N-acetylenolpyruvoylglucosamine reductase (MurB), which catalyses an important committed step of cell wall biosynthesis. In the present study, we performed a high throughput virtual screening using the Enamine HTSC library against the MurB enzyme. The molecules were also screened for druglike properties by ADME screening, toxicity, and tumorigenic nature, followed by MD simulations. We found that Z102621114_1 and Z228235240_1 ligand molecules can act as potential inhibitors of MurB protein. Our results suggest, these molecules may be able to meet the demand for novel antimicrobials to treat H. pylori medication resistance. The subsequent experimental investigations can increase their potential as a novel agents against H. pylori infections. Research highlightsHelicobacter pylori infects 50% of the Global population.Helicobacter pylori infection is associated with gastric cancer.MurB is a key drug target protein as it is responsible for cell wall synthesis.Z102621114_1 and Z228235240_1 were identified as potential inhibitors of MurB of Helicobacter pylori. Helicobacter pylori infects 50% of the Global population. Helicobacter pylori infection is associated with gastric cancer. MurB is a key drug target protein as it is responsible for cell wall synthesis. Z102621114_1 and Z228235240_1 were identified as potential inhibitors of MurB of Helicobacter pylori.</p

HIDEmarks: hiding multiple marks for robust medical data sharing using IWT-LSB

With the increasing popularity of digital data in the healthcare domain, data hiding has become a hot research topic for covert communication and privacy protection. Existing data-hiding methods often tend to results in increased imperceptibility and robustness, which are also needed to simultaneously improve the system’s security and embedding capacity. To solve this problem, a robust and high-capacity data hiding technique, called HIDEmarks, our study proposed a combination of integer wavelet transform (IWT) and least significant bit (LSB) for healthcare. Specifically, the IWT-LSB was used to embed multiple marks into the medical colour image. The technique first transformed cover images into three channels, and then each channel was transformed using IWT. After this, multiple marks were concealed into the cover media with the help of the LSB scheme. Meanwhile, a lossless soft method was adopted to compress the image mark prior to embedding, thereby reducing storage and transmission overhead and improving the embedding capacity of the marked colour image. Experimental results show that the proposed HIDEmarks achieved superior perceptual quality, robustness and capacity compared with the state-of-the-art schemes.</p

Shape analysis of prosthetic socket rectification procedure for transtibial amputees

Achieving a comfortable socket residual limb interface is crucial for effective prosthetic rehabilitation, depending on the precise characterisation and fluctuations in the shape and volume of residual limbs. Clinicians rely on subjective and iterative methods for shaping sockets, often involving a trial-and-error approach. This study introduces a framework for measuring, analysing, and comparing residual limb shape and volume using scanned data to facilitate more informed clinical decision-making. Surface scans of 44 transtibial residual limb casts of various sizes and lengths were examined. All scans were spatially aligned to a mid-patella and subjected to analysis using a shape analysis toolbox. Geometric measurements were extracted, with particular attention to significant rectified regions during the cast rectification process. Following PTB guidelines, our analysis revealed substantial alterations, primarily in the mid-patella region, followed by the patellar tendon area. Notably, there was a significant volume change of 6.02% in the region spanning from mid-patella to 25% of the cast length. Beyond this point, linear cast modifications were observed for most amputees up to 60% of the cast length, followed by individual-specific deviations beyond this region. Regardless of residual limb size and length, the modifications applied to positive casts suggested categorising patients into five major groups. This study employs the AmpScan shape analysis tool, to comprehend the cast rectification process used for capturing and assessing the extent of rectification on patients’ residual limb casts. The clinical implications of our research are threefold: (a) the comparison data can serve as training resources for junior prosthetists; (b) this will aid prosthetists in identifying specific regions for rectification and assessing socket fit; (c) it will help in determining optimal timing for prosthetic fitting or replacement.</p

Strength assessment of PET composite prosthetic sockets

A prosthesis is loaded by forces and torques exerted by its wearer, the amputee, and should withstand instances of peak loads without failure. Traditionally, strong prosthetic sockets were made using a composite with a variety of reinforcing fibres, such as glass, carbon, and Kevlar. Amputees in less-resourced nations can lack access to composite prosthetic sockets due to their unavailability or prohibitive cost. Therefore, this study investigates the feasibility of polyethylene terephthalate (PET) fibre-reinforced composites as a low-cost sustainable composite for producing functional lower-limb prosthetic sockets. Two types of these composites were manufactured using woven and knitted fabric with a vacuum-assisted resin transfer moulding (VARTM) process. For direct comparison purposes, traditional prosthetic-socket materials were also manufactured from laminated composite (glass-fibre-reinforced (GFRP)), monolithic thermoplastic (polypropylene (PP) and high-density polyethylene (HDPE)) were also manufactured. Dog-bone-shaped specimens were cut from flat laminates and monolithic thermoplastic to evaluate their mechanical properties following ASTM standards. The mechanical properties of PET-woven and PET-knitted composites were found to have demonstrated to be considerably superior to those of traditional socket materials, such as PP and HDPE. All the materials were also tested in the socket form using a bespoke test rig reproducing forefoot loading according to the ISO standard 10328. The static structural test of sockets revealed that all met the target load-bearing capacity of 125 kg. Like GFRP, the PETW and PETK sockets demonstrated higher deformation and stiffness resistance than their monolithic counterparts made from PP and HDPE. As a result, it was concluded that the PET-based composite could replace monolithic socket materials in producing durable and affordable prostheses