In Silico Comparison of Bioactive Compounds Characterized from Azadirachta indica with an FDA-Approved Drug against Schistosomal Agents: New Insight into Schistosomiasis Treatment.

The burden of human schistosomiasis, a known but neglected tropical disease in Sub-Saharan Africa, has been worrisome in recent years. It is becoming increasingly difficult to tackle schistosomiasis with praziquantel, a drug known to be effective against all Schistosoma species, due to reports of reduced efficacy and resistance. Therefore, this study seeks to investigate the antischistosomal potential of phytochemicals from Azadirachta indica against proteins that have been implicated as druggable targets for the treatment of schistosomiasis using computational techniques. In this study, sixty-three (63) previously isolated and characterized phytochemicals from A. indica were identified from the literature and retrieved from the PubChem database. In silico screening was conducted to assess the inhibitory potential of these phytochemicals against three receptors (Schistosoma mansoni Thioredoxin glutathione reductase, dihydroorotate dehydrogenase, and Arginase) that may serve as therapeutic targets for schistosomiasis treatment. Molecular docking, ADMET prediction, ligand interaction, MMGBSA, and molecular dynamics simulation of the hit compounds were conducted using the Schrodinger molecular drug discovery suite. The results show that Andrographolide possesses a satisfactory pharmacokinetic profile, does not violate the Lipinski rule of five, binds with favourable affinity with the receptors, and interacts with key amino acids at the active site. Importantly, its interaction with dihydroorotate dehydrogenase, an enzyme responsible for the catalysis of the de novo pyrimidine nucleotide biosynthetic pathway rate-limiting step, shows a glide score and MMGBSA of -10.19 and -45.75 Kcal/mol, respectively. In addition, the MD simulation shows its stability at the active site of the receptor. Overall, this study revealed that Andrographolide from Azadirachta indica could serve as a potential lead compound for the development of an anti-schistosomal drug.

In silico identification of compounds from Piper sarmentosum Roxb leaf fractionated extract inhibit interleukin-6 to prevent rheumatoid arthritis.

Objective: Medicinal herbs with a phytonutrient background has been applied globally as major alternatives to ameliorate the continuous increase in rheumatoid arthritis cases worldwide. We herein aimed to critically examine the bioactive components of the medicinal herb Piper sarmentosum Roxb leaf fractionated extract for its potential to inhibit the influx of interleukin-6 (IL-6) in rheumatoid arthritis. Methods: The Schrödinger platform was employed as the main computational acumen for the screening of bioactive compounds identified and reference compounds subjected to molecular simulation (MDS) for analyzing the stability of docked complexes to assess fluctuations and conformational changes during protein-ligand interactions. Results: The values of the simulatory properties and principal component analysis (PCA) revealed the good stability of these phytochemicals in the active pocket of interleukin-6 (IL-6). Discussion: Our findings reveal new strategies in which these phytochemicals are potential inhibitory agents that can be modified and further evaluated to develop more effective agents for the management of rheumatoid arthritis, thereby providing a better understanding and useful model for the reproduction and/or discovery of new drugs for the management of rheumatoid arthritis and its complications.

Phytotherapeutic potential of compounds identified from fractionated extracts of Morus alba L., as an inhibitor of interleukin-6 in the treatment of rheumatoid arthritis: computational approach.

The presence of HLA-DRB1 alleles that encode critical points associated with environmental interactions is associated with increased risk of rheumatoid arthritis caused by anti-citrullinated protein antibodies. Therefore, interleukin-6 (IL-6), a multifunctional cytokine that controls both local and systemic acute inflammatory responses through its ability to induce a phase response, plays a serious role. Its overexpression leads to pathological challenges such as rheumatoid arthritis and menopausal osteoporosis. However, targeting the IL-6 receptor and its region could be the major step in controlling the overexpression of this cytokine for therapeutic importance. Therefore, our research explored the computational insight needed to investigate the anti-RFA potential of phytochemicals from fractionated extracts of Morus alba L. against receptors, which have been implicated as druggable targets for the treatment of rheumatoid arthritis. In this study, fifty-nine (59) previously isolated and characterized phytochemicals from M. alba L. were identified from the literature and retrieved from the PubChem database. In silico screening was used to assess the mode of action of these phytochemicals from M. alba L. against receptors that may serve as therapeutic targets for rheumatoid arthritis. Molecular docking studies, toxicity prediction, drug visualization and molecular dynamics simulation (MD) of the ligands together with the receptor-identified target were carried out using the Schrodinger Molecular Drug Discovery Suite. The findings indicated that a selected group of ligands displayed significant binding strength to specific amino acid residues, revealing an important link between the building blocks of proteins (amino acids) and ligands at the inhibitor binding site through traditional chemical interactions, such as interactions between hydrophobic and hydrogen bonds. The binding affinities of the receptors were carefully checked via comparison with those of the approved ligands, and the results suggested structural and functional changes in the lead compounds. Therefore, the bioactive component from M. alba L. could be a lead foot interleukin-6 (IL-6) inhibitor and could be a promising lead compound for the treatment of rheumatoid arthritis and related challenges.Communicated by Ramaswamy H. Sarma.

Identified phytocompounds from the fractionated extract of Morus alba inhibit IL-6 production via molecular docking and molecular simulation analysisChanges in the structure and function of these hit compounds show promising potential in the treatment of rheumatoid arthritis and related challenges.

Psychological Distress and its Association With Job Satisfaction Among Hospital Pharmacists in Vietnam.

Background: No previous studies have examined the relationship between stress, anxiety, and depression among pharmacists in Vietnam. Objectives: This study aims to investigate the correlation between stress, anxiety, depression, and job satisfaction among hospital pharmacists in Vietnam. Methods: The study comprised a 12-month cross-sectional survey in Can Tho City, Vietnam, with 11 conveniently selected hospitals. Out of 305 the distributed questionnaires, 303 were completed (99.3% response rate). The 21-item depression, anxiety, and stress scale (DASS-21) assessed stress, anxiety, and depression (21 items), while job satisfaction was measured using a 44-item questionnaire. Results: The study revealed a prevalence of 15.5% for stress, 27.1% for anxiety, and 20.5% for depression among hospital staff. Additionally, the majority of hospital staff (72.9%) reported being satisfied with their job. Those with more than 2 children (95% CI = 1.183-14.519) were nearly 4 times as likely to experience higher stress. Female respondents (95% CI = 1.34-5.92) and those who rented (95% CI = 1.05-3.55) were more likely to encounter anxiety. Those living outside Can Tho City (95% CI = 1.32-9.88) were at a 3.61 times higher risk of depression, while individuals who had been working at the hospital for 5 to 10 years (95% CI = 0.17-0.82) had a lower risk of depression. Increased depression (aOR = 0.441; 95% CI = 0.21-0.94) was linked to job dissatisfaction. Conclusion: Depression was significantly associated with job dissatisfaction. The study findings suggest that management agencies should implement prevention and intervention strategies to reduce mental health issues among hospital pharmacists.

Willingness of Healthcare Students in Vietnam to Volunteer During the COVID-19 Pandemic.

Healthcare students play an important role in volunteering activity, often addressing staff shortages. However, during the COVID-19 pandemic, the willingness of students to volunteer in contribution to the pandemic response, especially in Vietnam, has not been thoroughly investigated. This study aimed to determine the prevalence of and factors associated with the willingness of healthcare students to volunteer during the COVID-19 pandemic in Vietnam. For this, an online cross-sectional survey was conducted, between June 7th and July 6th, 2021, among healthcare students from 10 fields of study at the largest public university of medicine and pharmacy in the Mekong Delta, Vietnam. Of 2032 respondents, 1473 (72.5%) reported that they would be willing to volunteer during the COVID-19 pandemic. More than half of the students reported having a desire to volunteer in non-patient contact activities such as data entry (65.9%) and logistics (57.7%). Whereas less than 50% of the participants were willing to volunteer with activities involving patients. Year of education, study field, educational format, living arrangements, health status self-perception, chronic illness possession, COVID-19 fear level, past volunteering experience in non-healthcare sectors, and COVID-19 prevention and control training course attendance were all associated with a willingness to volunteer. The strongest barriers preventing volunteering included fear for the health of their family and lack of training/knowledge. Conclusively, healthcare students reported a high level of willingness, indicating a positive attitude toward responding to the COVID-19 pandemic. Adequate training should be employed to increase the willingness among healthcare students in Vietnam.

Use of and attitudes towards herbal medicine during the COVID-19 pandemic: A cross-sectional study in Vietnam.

Introduction: Herbal medicine has a long and rich history of practice in Vietnam. The use and attitudes towards herbal medicine, during the COVID-19 pandemic was explored in this study. The aims were to examine (1) the prevalence and indications for herbal medicine use, (2) the factors associated with herbal medicine use, and (3) Vietnamese peoples' attitudes towards herbal medicine. Methods: A cross-sectional online survey was conducted in Vietnamese adults aged 18 years and older, distributed equally across the Northern, Central, and Southern regions of Vietnam, between September and October 2020. Descriptive statistics, chi-square tests, and univariate and multivariate logistic regression analyses were performed to achieve the study objectives. Results: Nearly half of the respondents reported using herbal medicine for common illnesses during the COVID-19 pandemic. The prevalence was strongly associated with marital status, urbanicity, monthly income, and health status perception. Ginger (Zingiber officinale Rosc.), honey (Mel), garlic (Allium sativum L.), and perilla (Perilla frutescens (L.) Britt.) were the most commonly used herbal medicines, mainly for the treatment of sore throat, cough, nasal congestion, and fever. Nearly 70% of the participants believed herbal medicines to be safe, to have less side effects than conventional medicines, and to be effective for minor health conditions. Conclusion: The use of herbal medicine during the COVID-19 pandemic was a common practice among Vietnamese people. These findings may have implications for future medical research in Vietnam, and for policy-makers and those in the pharmaceutical industry with regard to future regulations and product development.