ABSTRACT
INTRODUCTION: Pain is considered an unpleasant sensory and emotional experience, being considered as one of the most important causes of human suffering. Computational chemistry associated with bioinformatics has stood out in the process of developing new drugs, through natural products, to manage this condition. OBJECTIVE: To analyze, through literature data, recent molecular coupling studies on the antinociceptive activity of essential oils and monoterpenes. DATA SOURCE: Systematic search of the literature considering the years of publications between 2005 and December 2019, in the electronic databases PubMed and Science Direct. ELIGIBILITY CRITERIA: Were considered as criteria of 1) Biological activity: non-clinical effects of an OE and/or monoterpenes on antinociceptive activity based on animal models and in silico analysis, 2) studies with plant material: chemically characterized essential oils and/or their constituents isolated, 3) clinical and non-clinical studies with in silico analysis to assess antinociceptive activity, 4) articles published in English. Exclusion criteria were literature review, report or case series, meta-analysis, theses, dissertations, and book chapter. RESULTS: Of 16,006 articles, 16 articles fulfilled all the criteria. All selected studies were non-clinical. The most prominent plant families used were Asteraceae, Euphorbiaceae, Verbenaceae, Lamiaceae, and Lauraceae. Among the phytochemicals studied were α-Terpineol, 3-(5-substituted-1,3,4-oxadiazol-2-yl)-N'-[2-oxo-1,2-dihydro-3H-indol-3-ylidene] propane hydrazide, ß-cyclodextrin complexed with citronellal, (-)-α-bisabolol, ß-cyclodextrin complexed with farnesol, and p-Cymene. The softwares used for docking studies were Molegro Virtual Docker, Sybyl®X, Vlife MDS, AutoDock Vina, Hex Protein Docking, and AutoDock 4.2 in PyRx 0.9. The molecular targets/complexes used were Nitric Oxide Synthase, COX-2, GluR2-S1S2, TRPV1, ß-CD complex, CaV1, CaV2.1, CaV2.2, and CaV2.3, 5-HT receptor, delta receptor, kappa receptor, and MU (µ) receptor, alpha adrenergic, opioid, and serotonergic receptors, muscarinic receptors and GABAA opioid and serotonin receptors, 5-HT3 and M2 receptors. Many of the covered studies used molecular coupling to investigate the mechanism of action of various compounds, as well as molecular dynamics to investigate the stability of protein-ligand complexes. CONCLUSIONS: The studies revealed that through the advancement of more robust computational techniques that complement the experimental studies, they may allow some notes on the identification of a new candidate molecule for therapeutic use.
ABSTRACT
OBJECTIVE: Despite their use worldwide, strategy-based performance management is limited in the Eastern Mediterranean Region. This article explores Qatar's experience, the first from the Region, in implementing contractual agreements between healthcare providers and the regulator-Ministry of Public Health-to align strategy, performance and accountabilities. DESIGN: mixed-methods including tools development and pilot-testing, guided by performance management cycle with a focus on knowledge translation and key principles: feasibility; mandatory participation; participatory approach through Steering Committee. SETTING: All public, private and semi-governmental hospitals and primary healthcare centers. INTERVENTION(S): (i) semi-structured interviews; (ii) review of 4982 indicators; (iii) Delphi technique for selecting indicators with > 80% agreement on importance and > 60% agreement on feasibility; (iv) capacity-building of providers and Ministry staff and 2-month pilot assessed by questionnaire with indicators scoring > 3 considered valid, reliable and feasible; and (v) 1-year grace period assessed by questionnaire. MAIN OUTCOME MEASURE(S): Approach strengths and challenges; Data collection and healthcare quality improvements. RESULTS: Contracts mandate reporting 25 hospital and 15 primary healthcare indicators to the regulator, which delivers confidential benchmarking reports to providers. Scorecards were discussed with the regulator for evidence-informed policymaking. The approach uncovered system-related challenges and learning for public and private sectors: providers commended the participatory approach (82%) and indicated that contracts enabled collecting valid and timely data (64%) and improved healthcare quality (55%). CONCLUSION: This experience provides insights for countries implementing performance management, responsive regulation and public-private partnerships. It suggests that contractual agreements can be useful, despite their mandatory nature, if clear principles are applied early on.
