Rational Design of Phase-Engineered WS2/WSe2 Heterostructures by Low-Temperature Plasma-Assisted Sulfurization and Selenization toward Enhanced HER Performance.

Efficient hydrogen generation from water splitting underpins chemistry to realize hydrogen economy. The electrocatalytic activity can be effectively modified by two-dimensional (2D) heterostructures, which offer great flexibility. Furthermore, they are useful in enhancing the exposure of the active sites for the hydrogen evolution reaction. Although the 1T-metallic phase of the transition metal dichalcogenides (TMDs) is important for the hydrogen evolution reaction (HER) catalyst, its practical application has not yet been much utilized because of the lack of stability of the 1T phase. Here, we introduce a novel approach to create a 1T-WS2/1T-WSe2 heterostructure using a low-temperature plasma-assisted chemical vapor reaction (PACVR), namely plasma-assisted sulfurization and plasma-assisted selenization processes. This heterostructure exhibits superior electrocatalytic performance due to the presence of the metallic 1T phase and the beneficial synergistic effect at the interface, which is attributed to the transfer of electrons from the underlying WS2 layer to the overlying WSe2 layer. The WS2/WSe2 heterostructure catalyst demonstrates remarkable performance in the HER as evidenced by its small Tafel slope of 57 mV dec-1 and exceptional durability. The usage of plasma helps in replacing the top S atoms with Se atoms, and this ion bombardment also increases the roughness of the thin film, thus adding another factor to enhance the HER performance. This plasma-synthesized low-temperature metallic-phase heterostructure brings out a novel method for the discovery of other catalysts.

First principle study of X2GaAgCl6 (X = Cs, Rb) double perovskites: structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric, and thermodynamic properties for solar cell applications.

The structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric, and thermodynamic properties of X2GaAgCl6 (X = Cs, Rb), a double perovskite material, were computed by employing Density Functional Theory (DFT). CASTEP and Quantum ESPRESSO were used to perform first-principles calculations. X2GaAgCl6 possesses a cubic structure with the space-group symmetry Fm-3 m. The lattice parameters of Cs2GaAgCl6 and Rb2GaAgCl6 were optimized using the energy-volume curves, resulting in values of 7.357 Å and 7.365 Å, respectively. The population analysis confirmed the charge transfer among transition metals and halogen atoms. The stability of crystal X2GaAgCl6 (X = Cs, Rb) is effectively demonstrated by analyzing phonon dispersion curves with no negative frequencies. The band structure calculations indicated the semiconducting nature of compounds with energy gaps of 0.96 eV and 0.88 eV for Cs2GaAgCl6 and Rb2GaAgCl6, respectively. The optical characteristics results confirm that the examined materials are suitable for devices working, primarily in the electromagnetic spectrum's visible region. SLME results showed that Cs2GaAgCl6 has 30% and Rb2GaAgCl6 has 27% efficiency, respectively, suggesting their use in photovoltaics. The thermoelectric properties of X2GaAgCl6 (X = Cs, Rb) were calculated by using the BoltzTraP code in the temperature range of 300 to 800 K. The quasi-harmonic Debye model was applied to calculate the thermodynamic characteristics.

In silico design of a novel multi-epitope vaccine against HCV infection through immunoinformatics approaches.

Infection with the hepatitis C virus (HCV) is one of the causes of liver cancer, which is the world's sixth most prevalent and third most lethal cancer. The current treatments do not prevent reinfection; because they are expensive, their usage is limited to developed nations. Therefore, a prophylactic vaccine is essential to control this virus. Hence, in this study, an immunoinformatics method was applied to design a multi-epitope vaccine against HCV. The best B- and T-cell epitopes from conserved regions of the E2 protein of seven HCV genotypes were joined with the appropriate linkers to design a multi-epitope vaccine. In addition, cholera enterotoxin subunit B (CtxB) was included as an adjuvant in the vaccine construct. This study is the first to present this epitopes-adjuvant combination. The vaccine had acceptable physicochemical characteristics. The vaccine's 3D structure was predicted and validated. The vaccine's binding stability with Toll-like receptor 2 (TLR2) and TLR4 was confirmed using molecular docking and molecular dynamics (MD) simulation. The immune simulation revealed the vaccine's efficacy by increasing the population of B and T cells in response to vaccination. In silico expression in Escherichia coli (E. coli) was also successful.

Network-base approaches to identify therapeutic biomarkers in hepatocellular carcinoma and search for drug hunting utilizing molecular dynamics simulations.

The presence of conditions like Alpha-1 antitrypsin deficiency, hemochromatosis, non-alcoholic fatty liver diseases and metabolic syndrome can elevate the susceptibility to hepatic cellular carcinoma (HCC). Utilizing network-based gene expression profiling via network analyst tools, presents a novel approach for drug target discovery. The significance level (p-score) obtained through Cytoscape in the intended center gene survival assessment confirms the identification of all target center genes, which play a fundamental role in disease formation and progression in HCC. A total of 1064 deferential expression genes were found. These include MCM2 with the highest degree, followed by 4917 MCM6 and MCM4 with a 3944-degree score. We investigated the regulatory kinases involved in establishing the protein-protein interactions network using X2K web tool. The docking approach yields a favorable binding affinity of -8.7 kcal/mol against the target MCM2 using Auto-Dock Vina. Interestingly after simulating the complex system via AMBER16 package, results showed that the root mean square deviation values remained within 4.74 Å for a protein and remains stable throughout the time intervals. Additionally, the ligand's fit to the protein exhibited fluctuations at some intervals but remains stable. Finally, Gibbs free energy was found to be at its lowest at 1 kcal/mol which presents the real time interactive binding of the atomic residues among inhibitor and protein. The displacement of the ligand was measured showing stable movement and displacement along the active site. These findings increased our understanding for potential biomarkers in hepatocellular carcinoma and an experimental approach will further enhance our outcomes in future.Communicated by Ramaswamy H. Sarma.

Clinicopathological Features and Treatment Outcomes of Male Breast Cancer in Pakistani Population: A 10-Year Retrospective Cross-Sectional Study.

Background: Male breast cancer (MBC) accounts for 1% of global breast cancer cases. On account of its rarity, very few prospective clinical trials have been carried out on MBC. Pakistan has the highest incidence of breast cancer in Asia, but very limited data are available on MBC. Objectives: The objective is to determine the clinicopathological characteristics and treatment patterns of MBC in Pakistani population. Design: This is a retrospective cross-sectional study. Methods: A retrospective cross-sectional study carried out using the cancer database of Shaukat Khanum Memorial Cancer Hospital & Research Center. Men with a histologically proven breast cancer, stage 0 to III disease and requiring surgical intervention were included. The Kaplan-Meier curve and log-rank test were used for survival analysis. Results: Sixty-eight patients with MBC were included with a median age at diagnosis of 55 years. Most patients were stage II (47.1%). Invasive ductal carcinoma (IDC) was the commonest type (89.7%). Estrogen receptor (ER), progesterone receptor (PR), and Her-2 receptor positivity were 92.6%, 86.8%, and 32.4%, respectively. Mastectomy was performed in 95.6% of the cases. Neoadjuvant and adjuvant chemotherapy was administered in 25 (36.8%) and 26 (38.2%) patients, respectively. Fifty-five (80.9%) patients received adjuvant radiotherapy. Most of the patients (89.7%) received tamoxifen. The 5-year overall and disease-free survival was 88.2% and 80.9%, respectively. Patients receiving neoadjuvant chemotherapy had a better overall and disease-free survival (P = .025). Conclusions: Male breast cancer occurs at a relatively earlier age in Pakistani population as compared with Western men. Mastectomy is the preferred surgical option for MBC on account of the advanced disease and delayed presentation. Neoadjuvant chemotherapy has a statistically significant effect on overall and disease-free survival, but in spite of these benefits, it remains underutilized.

Impact of SSO-ASTRO Margin Guidelines on Re-excision Rate in Breast-conserving Surgery: A Single-center Experience.

Introduction: Breast-conserving surgery (BCS) has been historically linked with a high rate of re-excision. To address this issue, the Society of Surgical Oncology (SSO) and the American Society for Radiation Oncology (ASTRO) developed consensus guidelines in 2014 to standardize practices and improve clinical outcomes for BCS patients. In our tertiary cancer care hospital, we assessed the impact of these guidelines on the re-excision rate following BCS. Materials and Methods: We conducted a retrospective study on breast cancer patients who underwent BCS at the Shaukat Khanum Memorial Cancer Hospital and Research Centre in Lahore, Pakistan. The study compared the re-excision rate before the implementation of the SSO-ASTRO consensus guidelines (November 2015-July 2017) and after the implementation (January 2018-August 2019). Margins were considered positive if "ink on tumor" was present and negative if "no ink on tumor" was present. Fisher's exact test or Chi-square test was used to compare the re-excision rates between the pre- and post-guideline periods. Results: A total of 919 patients were identified, with 533 from the pre-guideline period and 386 from the post-guideline period. Of the 919 patients, 31 with ductal carcinoma in situ (DCIS) were excluded from the re-excision analysis because the guidelines were not implemented on the DCIS. Furthermore, the overall rate of re-excision in our data was 4.3%. The re-excision rate decreased from 71.1% to 28.9% (P ≤ 0.05) following the adoption of the guidelines. We observed a statistically significant decrease in the re-excision rate after implementing the SSO-ASTRO guidelines. Conclusion: Implementation of the SSO-ASTRO margin guidelines led to a notable decrease in the overall re-excision rate in our data set. These findings suggest that continued adherence to the guidelines may lead to a further reduction in the re-excision rate in the future.

Integrative approach for women with fibromyalgia in a Veterans Affairs Medical Center: An observational study.

Fibromyalgia, a complex condition characterized by widespread musculoskeletal pain, presents a significant burden on individuals and healthcare systems. This observational study aims to explore the potential of an outpatient integrative care model for the management of fibromyalgia in women, focusing on personalized goals, patient education, non-pharmaceutical treatments, and lifestyle modifications. The primary objective is to assess patient satisfaction and its correlation with pain, quality of life, depression, and post-traumatic stress disorder (PTSD) symptoms. This pilot study seeks to determine the effectiveness of this model in the alleviation of fibromyalgia-related pain and the improvement of overall well-being. Twenty-five women diagnosed with fibromyalgia participated in a 14-week outpatient treatment program at a Veterans Affairs Medical Center, involving weekly patient-directed, integrative group visits and health coaching. Pre- and post-evaluation questionnaires were administered to assess patient satisfaction, patients' subjective sense of empowerment in the management of fibromyalgia, and symptom improvement (i.e., pain, quality of life, depression, and PTSD). In addition, the study evaluated the correlation of patient empowerment with symptom improvement. The integrative care model received high patient satisfaction, with a mean score of 8.04 out of 10. Significant pain reduction was observed based on the Numeric Rating Scale (n = 22, P < .001). Quality of life showed significant improvement according to the Fibromyalgia Impact Questionnaire (n = 24, P = .01). Furthermore, depression symptoms improved significantly, as assessed by Patient Health Questionnaire (n = 24, P = .04). However, there was no statistically significant change in PTSD scores (n = 22, P = .3). Patient empowerment was strongly correlated with pain reduction (n = 25, r = .78, P < .001), quality of life (n = 25, r = .57, P < .001), and improvement in depression symptoms (n = 22, r = .50, P = .004). Pairwise deletion was used for each outcome. This integrative care model demonstrated promising results in effectively managing fibromyalgia-related pain and enhancing quality of life and depression symptoms in women. This model presents a feasible and potentially effective treatment approach for fibromyalgia. Further research with larger sample sizes and control groups is warranted to validate these findings and encourage broader implementation.