Repositioning of anti-infective compounds against monkeypox virus core cysteine proteinase: a molecular dynamics study.

Monkeypox virus (MPXV) core cysteine proteinase (CCP) is one of the major drug targets used to examine the inhibitory action of chemical moieties. In this study, an in silico technique was applied to screen 1395 anti-infective compounds to find out the potential molecules against the MPXV-CCP. The top five hits were selected after screening and processed for exhaustive docking based on the docked score of ≤ -9.5 kcal/mol. Later, the top three hits based on the exhaustive-docking score and interaction profile were selected to perform MD simulations. The overall RMSD suggested that two compounds, SC75741 and ammonium glycyrrhizinate, showed a highly stable complex with a standard deviation of 0.18 and 0.23 nm, respectively. Later, the MM/GBSA binding free energies of complexes showed significant binding strength with ΔGTOTAL from -21.59 to -15 kcal/mol. This report reported the potential inhibitory activity of SC75741 and ammonium glycyrrhizinate against MPXV-CCP by competitively inhibiting the binding of the native substrate.

Bioprospecting of Meliaceae family phytomolecules for the treatment of monkeypox virus infection: a QSAR modeling and MD simulation approach.

Recent monkeypox virus (MPXV) infections show the risk of MPXV transmission that persists today and the significance of surveillance and quick response methods to stop the virus's spread. Currently, the monkeypox virus infection is not specifically treated. In this study, QSAR models were designed using known inhibitors of cysteine proteinase from the vaccinia virus, where the Random Forest model and Ridge model had showed the best correlation between predicted and observed EC50. These models were used to screen Maliaceae family phytochemicals against MPXV cysteine proteinase. The compound, IMPHY010637 was detected in top 5 from both the QSAR screening models and showed best docked score (-8.6 kcal/mol) and thus selected for further investigation. Further, the IMPHY010637 showed interaction with the catalytic residue His241 of the protein as reported in earlier studies. The ADMET analysis of the compound showed the acceptable drug-like properties of IMPHY010637. However, these properties could be improved after experimental validation of protein-ligand binding. Both docked complex and poses created in 100 ns MD simulation of the protein-ligand complex showed the presence of multiple hydrogen bonds. RMSD and conformation analysis showed stable binding of IMPHY010637 with the cysteine proteinase of MPXV at its active site. Compared to the known inhibitor, IMPHY010637 showed better binding with the protein as observed by the PCA and MM/GBSA analysis. This study concluded IMPHY010637 as a potential inhibitor for the cysteine proteinase of MPXV using computational methods that could be tested in in-vitro experiments.Communicated by Ramaswamy H. Sarma.

Foam Synthesis of Nickel/Nickel (II) Hydroxide Nanoflakes Using Double Templates of Surfactant Liquid Crystal and Hydrogen Bubbles: A High-Performance Catalyst for Methanol Electrooxidation in Alkaline Solution.

This work demonstrates the chemical synthesis of two-dimensional nanoflakes of mesoporous nickel/nickel (II) hydroxide (Ni/Ni(OH)2-NFs) using double templates of surfactant self-assembled thin-film and foam of hydrogen bubbles produced by sodium borohydride reducing agent. Physicochemical characterizations show the formation of amorphous mesoporous 2D nanoflakes with a Ni/Ni(OH)2 structure and a high specific surface area (165 m2/g). Electrochemical studies show that the electrocatalytic activity of Ni/Ni(OH)2 nanoflakes towards methanol oxidation in alkaline solution is significantly enhanced in comparison with that of parent bare-Ni(OH)2 deposited from surfactant-free solution. Cyclic voltammetry shows that the methanol oxidation mass activity of Ni/Ni(OH)2-NFs reaches 545 A/cm2 gcat at 0.6 V vs. Ag/AgCl, which is more than five times higher than that of bare-Ni(OH)2. Moreover, Ni/Ni(OH)2-NFs reveal less charge transfer resistance (10.4 Ω), stable oxidation current density (625 A/cm2 gcat at 0.7 V vs. Ag/AgCl), and resistance to the adsorption of reaction intermediates and products during three hours of constant-potential methanol oxidation electrolysis in alkaline solution. The high-performance electrocatalytic activity of Ni/Ni(OH)2 nanoflakes is mainly derived from efficient charge transfer due to the high specific surface area of the 2D mesoporous architecture of the nanoflakes, as well as the mass transport of methanol to Ni2+/Ni3+ active sites throughout the catalyst layer.

The Impact of Snapchat Use on Self-Image and Inclination Toward Cosmetic Procedures in Saudi Arabia.

Background Exposure to social media gives individuals more significant body image concerns, and many studies have emphasized that people with a negative body image are more interested in cosmetic surgery. So, increased exposure to celebrities with aesthetic images and exposure to cosmetic Surgery information and advertisements lead to negative body image in the exposed populations. Aim This study aimed to determine the impact of social media on self-image inclination toward cosmetic procedures. Subjects and methods This is a cross-sectional study conducted among an adult population in the Kingdom of Saudi Arabia. A self-administered questionnaire was distributed among participants using social media platforms. the questionnaire was sought information on socio-demographic characteristics (age, gender, education, etc.), the influence of social media on the decision to undergo cosmetic surgery, and the Acceptance of Cosmetic Surgery Scale (ACSS). Results Among the 1064 participants recruited, 41.4% were aged less than 25 with females outnumbering men substantially (82.1). Twenty-seven of the respondents increased their desire to undergo a cosmetic procedure due to advertisements or publications posted on social media. The total mean ACSS score was 3.36 (SD 1.69) out of 10 points, indicating lower acceptance. The socio-demographic variables associated with increased ACSS scores were being older, female, educated, having been married, and previous history of cosmetic surgery. Conclusion Despite the influence of Snapchat on body image, there was a low inclination to undergo cosmetic surgery among the general population in Saudi Arabia. The tendency to undergo cosmetic surgery tends to increase due to the influence of increased social media following, social media influencers, and advertisements and publications posted on social media platforms. More research is warranted to determine the perspectives of the general public regarding the influence of social media platforms on the inclination to undergo cosmetic surgery procedures for the enhancement of body appearance.

Persistent median artery in carpal tunnel syndrome for a patient with end stage renal disease after thrombosis of the left radiocephalic AV forearm loop graft: A case report.

INTRODUCTION & IMPORTANCE: Carpal tunnel syndrome (CTS) is the most common neuropathy in the world and is caused by compression of the median nerve. It has many known risk factors, including hemodialysis and a persistent median artery (PMA), which can be an incidental finding during carpal tunnel release (CTR). CASE PRESENTATION: A 65-year-old woman with end-stage renal disease (ESRD) on dialysis for seven months presented with typical signs and symptoms of carpal tunnel syndrome. Nerve conduction studies (NCS) displayed severe neuropathy. Upon carpal tunnel release (CTR) a rare superficial non-calcified persistent median artery critical to the circulation of the hand was found. The patient's symptoms resolved completely within four weeks of the operation. CLINICAL DISCUSSION: The PMA is a relatively common anomaly and could cause carpal tunnel syndrome by: directly pressing the median nerve, thrombosing, or in the setting of an aneurysm. Although usually found deep to the flexor retinaculum, the PMA could also be found superficially. It can be critical to the blood supply of the hand and should therefore be dealt with carefully. CONCLUSION: Surgeons should be aware of the possibility of finding a PMA when performing CTR. The PMA could be deep or superficial to the transverse carpal ligament. Where possible, the PMA should be preserved. Especially if its contributions to the blood supply of the hand are undetermined.

Structure and electrochemical activity of nickel aluminium fluoride nanosheets during urea electro-oxidation in an alkaline solution.

An electrocatalyst of potassium nickel aluminium hexafluoride (KNiAlF6) nanosheets has been prepared using solid-phase synthesis at 900 °C. X-ray diffraction, scanning electron microscopy, and conductivity studies confirmed the formation of KNiAlF6 nanosheets having a cubic defect pyrochlore structure with an average thickness of 60-70 nm and conductivity of 1.297 × 103 S m-1. The electrochemical catalytic activity of the KNiAlF6 nanosheets was investigated for urea oxidation in alkaline solution. The results show that the KNiAlF6 nanosheets exhibit a mass activity of ∼395 mA cm-2 mg-1 at 1.65 V vs. HRE, a reaction activation energy of 4.02 kJ mol-1, Tafel slope of 22 mV dec-1 and an oxidation onset potential of ∼1.35 V vs. HRE which is a significant enhancement for urea oxidation when compared with both bulk Ni(OH)2 and nickel hydroxide-based catalysts published in the literature. Chronoamperometry and impedance analysis of the KNiAlF6 nanosheets reveal lower charge transfer resistance and long-term stability during the prolonged urea electro-oxidation process, particularly at 60 °C. After an extended urea electrolysis process, the structure and morphology of the KNiAlF6 nanosheets were significantly changed due to partial transformation to Ni(OH)2 but the electrochemical activity was sustained. The enhanced electrochemical surface area and the replacement of nickel in the lattice by aluminium make KNiAlF6 nanosheets highly active electrocatalysts for urea oxidation in alkaline solution.