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Mechanistic QSAR analysis to predict the binding affinity of diverse heterocycles as selective cannabinoid 2 receptor inhibitor
Get PDFCB2R are fascinating targets for neuropathic pain and mood disorders because of their improved biological characteristics. Experimental data on 1296 cannabinoid-2 receptor inhibitors with different structural properties were used to develop a QSAR model following OECD guidelines. This study selected the best-predicted model (80:20 splitting ratio) with fitting parameters, such as R2:0.78; F:623.6, Internal validation parameters, such as Q2Loo:0.78; CCCcv: 0.87 and external validation parameters, such as R2ext:0.77; Q2F1:0.7730; Q2F2:0.7730; Q2F3:0.76; CCCext:0.87. Following this, another QSAR model was developed by using a 50:50 split ratio for thetraining and the prediction sets, which were then swapped to evaluate the robustness of the built QSAR model by the 50:50 ratio, which also gives a deeper understanding of the chemical space. In addition, we have confirmed the QSAR result with pharmacophore modelling, and supported by molecular docking, MD simulation, MMGBSA and ADME studies. Thus, this work may enable cannabinoid 2 receptor inhibsitor development
The role of cosmopolitan orientation in COVID-19-related attitudes: perceived threats and opportunities, vaccination willingness, and support for collective containment efforts
No full textCosmopolitan individuals identify themselves as “citizens of the world.” In the present research, we tested the idea that endorsing a cosmopolitan orientation (CO) is adaptive in the COVID-19 crisis. Cosmopolitan individuals more readily transcend national parochialism, show greater concern for all humanity, and prioritize collective interests. In a two-wave multi-region investigation with six samples from China, Hong Kong, Taiwan, Malaysia, Singapore, and the U.S., we first established longitudinal and cross-cultural measurement invariance of the CO scale. Next, we found that people with a higher CO tended to perceive over time a greater threat posed by COVID-19, take more safety measures, advocate collaboration to contain the pandemic and see opportunities for positive change brought about by COVID-19 (e.g., environmental sustainability). Higher CO was also associated with a greater willingness to be vaccinated and a greater support for collective containment efforts. Analyses also revealed these effects to be largely generalizable across regions, thus lending strong support for the pancultural function of CO in promoting the resilience of humanity in the trying times of the COVID-19 crisis. The materials, raw dataset, and analytic code for the current study are available at https://osf.io/pqvut/?view_only=e2419d8c26534fc19e6f91433fdbfeed
Factors related to adherence with the implementation of COVID-19 health protocols in a traditional market traders' community in East Java, Indonesia
No full textObjectives: To observe the relationship of perceived seriousness, perceived susceptibility, perceived benefits, perceived barriers and cues to action with adherence to coronavirus disease-2019 protocols among traders.
Method: The descriptive, quantitative, cross-sectional study was conducted from July to August 2021, in Jember Regency, East Java, Indonesia, and comprised traders in a traditional market. Data was collected using a demographic questionnaire, a questionnaire based on the Health Belief Model, and a coronovirus disease-2019 protocol adherence questionnaire after confirming the validity and reliability of the instruments.
Results: Of the 332 subjects, 191(57.5%) were females and 141(42.5%) were males. The largest age group was 30-39 years 137(41.3%), followed by 40-49 years in 132(39.8%). Overall, 293(88.3%) subjects had no history of chronic diseases. The main sources of information related to coronavirus disease-2019 were family/friends 84(25.3%), social media 83(25%) and television 82(24.7%). There were significant relationships of perceived susceptibility (p=0.000; r=0.215), perceived seriousness (p=0.004; r=0.157), perceived benefits (p=0.003; r=0.163), perceived barriers (p=0.001; r=-0.178) and cues to action (p=0.002; r=0.168) with protocol adherence.
Conclusions: Perceived susceptibility, perceived seriousness, perceived benefits, perceived barriers and cues to action were found to affect a person's adherence with coronavirus disease-2019 protocols
In silico molecular docking study from Moringa oleifera and Caesalpinia sappan L. secondary metabolites as antagonist TRPV1
No full textOne of the classifications of peripheral neuropathy causes is due to the use of chemotherapeutic agents called chemotherapy-induced peripheral neuropathy (CIPN) conditions. Administration of platinum groups resulted in changes in the expression and function of Transient Receptor Potential Vanilloid type 1 (TRPV1) as well as altered neuronal excitation and propagation of nociceptive sensory signals. Moringa oleifera and Caesalpinia sappan L. are reported for their neuroprotective effect. In this study, we conducted a molecular docking study for 63 secondary metabolites of Moringa oleifera and 27 secondary metabolites of Caesalpinia sappan L. using an in silico approach targeting TRPV1 (PDB ID: 5IS0) using AutoDockVina software. ADMET characteristics were predicted using the SwissADME and pkCSM Online Tool. This study found that the binding energy of the six metabolites of Moringa oleifera (quercetin, ellagic acid, lutein, luteolin, rhamnetin, and 3-O-beta-D-Glucopyranosyl sitosterol) and three metabolites of Caesalpinia sappan L. (ombuin, phanginin I, and phanginin J) lower than native ligand through TRPV1 protein. This compounds are potential to be developed as a candidate for antagonist TRPV1. Furthermore, this study became basic data for developing TRPV1 antagonist-targeted therapy, especially in CIPN conditions
Phytochemical composition and toxicity assessment of Ammi majus L.
No full textObjective:
To assess the acute and subacute toxicity as well as the phytochemical composition of two extracts and three fractions of Ammi majus L.
Methods:
The aqueous extracts were prepared separately by maceration for 48 h and by infusion for 1 h, while the fractions were prepared by the Soxhlet extractor, successively employing cyclohexane, ethyl acetate, and ethanol. The acute toxicity study was carried out in accordance with the OECD N°423 guideline at a single dose (2000 mg/kg) in mice for 14 days. The subacute toxicity study was performed by a daily oral administration of 250 mg/kg for 10 days and 100 mg/kg doses for 28 days. Phytochemical screening was performed using staining and precipitation reactions, while the chemical characterization of some analytes was detected by HPLC-MS/MS analysis.
Results:
In the acute toxicity study, no signs of toxicity such as convulsion, salivation, diarrhea, sleep and coma were observed during 30 minutes and 14 days, so the lethal dose was higher than 2000 mg/kg for each extract and fraction. The subacute toxicity results showed that at a dose of 250 mg/kg, 61.10% of the animals died and the rest developed morbidity. On the other hand, at a dose of 100 mg/kg, all the animals were still alive after 28 days, with no morbidity and the biochemical parameters were normal with no abnormalities in the liver, kidneys and pancreas. Phytochemical screening indicated the presence of flavonoids, tannins, coumarins, and free quinones and the absence of alkaloids and anthocyanins.
Conclusions:
The extracts and fractions of Ammi majus L. are not toxic in the short and long term with a varied chemical composition. Toxicological tests on animals other than rodents and in the long term (more than 28 days) are needed to further confirm the safety of Ammi majus extracts
Whole-Genome Sequence of Endophytic Bacteria Associated with Poison Ivy Vine (Toxicodendron radicans)
No full textHere, we report the genome assemblies of 11 endophytic bacteria, isolated from poison ivy vine (Toxicodendron radicans). Five species belonging to the genus Pseudomonas, two species of Curtobacterium, one strain of Pantoea agglomerans, and one species from the Bacillus, Cellulomonas, and Enterobacter genera were isolated from the interior tissue of poison ivy
The bioelectrical properties of bone tissue
No full textUnderstanding the bioelectrical properties of bone tissue is key to developing new treatment strategies for bone diseases and injuries, as well as improving the design and fabrication of scaffold implants for bone tissue engineering. The bioelectrical properties of bone tissue can be attributed to the interaction of its various cell lineages (osteocyte, osteoblast and osteoclast) with the surrounding extracellular matrix, in the presence of various biomechanical stimuli arising from routine physical activities; and is best described as a combination and overlap of dielectric, piezoelectric, pyroelectric and ferroelectric properties, together with streaming potential and electro-osmosis. There is close interdependence and interaction of the various electroactive and electrosensitive components of bone tissue, including cell membrane potential, voltage-gated ion channels, intracellular signaling pathways, and cell surface receptors, together with various matrix components such as collagen, hydroxyapatite, proteoglycans and glycosaminoglycans. It is the remarkably complex web of interactive cross-talk between the organic and non-organic components of bone that define its electrophysiological properties, which in turn exerts a profound influence on its metabolism, homeostasis and regeneration in health and disease. This has spurred increasing interest in application of electroactive scaffolds in bone tissue engineering, to recapitulate the natural electrophysiological microenvironment of healthy bone tissue to facilitate bone defect repair
Vibrio parahaemolyticus: Exploring its Incidence in Malaysia and the Potential of Streptomyces sp. as an Anti-Vibrio Agent
No full textAs the world recovers from the COVID-19 pandemic, concern remains for future potential outbreaks because of the persisting effects of climate change, including the proliferation of infectious diseases. The frequent isolation of Vibrio parahaemolyticus in the surrounding environment is of concern as it can cause infections in marine animals and transmitted to humans. V. parahaemolyticus is the leading cause of foodborne gastroenteritis worldwide. Malaysia is one of the top seafood consumers and this places us at a higher risk of exposure to V. parahaemolyticus infections. Over the years, this foodborne pathogen has been isolated from various sources in Malaysia, mainly from seafood such as shellfish, shrimps, and fish. To make matters worse, there has been an emergence of antibiotic-resistant V. parahaemolyticus worldwide, which is attributed to the uncontrolled use of antibiotics in aquaculture to prevent and treat vibriosis. Therefore, it is vital to utilize alternatives such as probiotics to control V. parahaemolyticus to prevent further propagation of antibiotic-resistant strains of the bacteria. A potential candidate for probiotics is Streptomyces sp., a class of filamentous, Gram-positive bacteria that produce a variety of bioactive compounds during their life cycle, which can be useful in drug discovery. The bioactive compounds produced by Streptomyces sp. have been proven to have microbiota-modulating and stimulatory effects on the host, enhancing immunity and providing protective effects against V. parahaemolyticus infections. With the application of Streptomyces sp. as probiotics in aquaculture, the efficacy of the available antibiotics can be preserved, and the further spread of antibiotic resistance in the environment can be reduced
Oncolytic effect of Newcastle disease virus (NDV) strain AF2240 and V4-UPM on hypoxic and normoxic osteosarcoma cells
No full textAims: Hypoxia is believed to be one of the key components contributing to the clinical resistance of cancer therapies. Alternative strategies are under investigation to overcome this resistance and the oncolytic virus stands amongst the others. Newcastle disease virus (NDV) has been demonstrated to possess oncolytic activity against cancer cells. The present study investigated the effects of oncolytic NDV strain AF2240 and V4-UPM on osteosarcoma cells (Saos-2) under normoxic and hypoxic conditions. Methodology and results: Results showed that the NDV strain AF2240 and V4-UPM could infect and kill normoxic and hypoxic Saos-2 cells equally well by inducing hypoxia-independent apoptosis, and S-phase cell cycle arrest under the microscopy examination, cell viability assay, Annexin V apoptosis assay and cell cycle analysis experiments. However, the Velogenic NDV strain AF2240 excelled over the lentogenic NDV V4-UPM with increased oncolytic effects in Saos-2 cells. Conclusion, significance and impact of study: In a nutshell, normoxia or hypoxia microenvironment has little effect on NDV-induced oncolysis of Saos-2 cancer cells which poses as a potential agent for the treatment of resistant cancer
The relationship between beliefs about emotion and mental health among Malaysian young adults: the mediational role of emotion regulation.
Get PDFEmotional disorders are becoming more prevalent among Malaysian young adults, indicating difficulties to healthily regulate emotions. This study investigated the association between beliefs about controllability of emotions (entity or incremental) and mental health, with usage of emotion regulation (ER) strategies proposed to mediate this relationship. Mental health is investigated in terms of anxiety, depressive symptoms and well-being whereas, ER strategies included reappraisal, suppression, enhancing positive affect, perspective taking, soothing and social modelling. Participants were 216 young adults aged 18-30 recruited via convenience sampling. They completed the 4-item Implicit Theories of Emotion Scale, 10-item Emotion Regulation Questionnaire, 20-item Interpersonal Emotion Regulation Questionnaire, 14-item Warwick-Edinburgh Mental Well-being Scale, Patient Health Questionnaire-9 and the Generalized Anxiety Disorder-7. Results showed that reappraisal mediated the relationship between entity beliefs and well-being, b=-1.324, 95% BCI [-2.527, -0.282] and incremental beliefs and well-being, b=1.324, 95% BCI [0.275, 2.540] whereas, social modelling mediated the relationship between entity beliefs and anxiety symptoms, b=-0.421, 95% BCI [-0.882, -0.079] and incremental beliefs and anxiety symptoms, b=0.421, 95% BCI [0.087, 0.890]. Higher suppression predicted more anxiety (b=0.757, p=0.025) and depressive symptoms (b=1.446, p=0.0001) whereas higher perspective taking predicted less anxiety (b=-0.286, p=0.009) and depressive symptoms (b=-0.264, p=0.030). Higher perspective taking (b=0.705, p<.001) and soothing (b=0.621, p<.001) also predicted higher well-being. Supporting the rationale behind implicit theories, the findings suggest that entity or incremental beliefs predicted the capability of regulating emotions, indicating worse or better mental health. Practising more reappraisal is suggested to be beneficial while social modelling usage is rather disadvantageous