Structural and Dynamic Insights into SARS-CoV-2 Spike-Protein-Montmorillonite Interactions.

The spike (S) protein of SARS-CoV-2 has been found to play a decisive role in the cell entry mechanism of the virus and has been the prime target of most vaccine development efforts. Although numerous vaccines are already in use and more than half of the world population has been fully vaccinated, the emergence of new variants of the virus poses a challenge to the existing vaccines. Hence, developing an effective drug therapy is a crucial step in ending the pandemic. Nanoparticles can play a crucial role as a drug or a drug carrier and help tackle the pandemic effectively. Here, we performed explicit all-atom molecular dynamics simulations to probe interactions between S protein and Montmorillonite (MMT) nano clay surface. We built two systems with different counterions (Na+ and Ca2+), namely Na-MMT and Ca-MMT, to investigate the effect of different ions on S protein-MMT interaction. Structural modification of S protein was observed in the presence of MMT surface, particularly the loss of helical content of S protein. We revealed that electrostatic and hydrophobic interactions synergistically govern the S protein-MMT interactions. However, hydrophobic interactions were more pronounced in the Na-MMT system than in Ca-MMT. We also revealed residues and glycans of S protein closely interacting with the MMT surface. Interestingly, N165 and N343, which we found to be closely interacting with MMT in our simulations, also have a critical role in cell entry and in thwarting the cell's immune response in recent studies. Overall, our work provides atomistic insights into S protein-MMT interaction and enriches our understanding of the nanoparticle-S protein interaction mechanism, which will help develop advanced therapeutic techniques in the future.

Yoga and music intervention to reduce depression, anxiety, and stress during COVID-19 outbreak on healthcare workers.

AIM: To investigate impact of Yoga and Music Intervention on anxiety, stress, and depression levels of health care workers during the COVID-19 outbreak. METHODS: This study was conducted to assess psychological responses of 240 healthcare workers during COVID-19 outbreak. We used Yoga and Music Intervention in normal and abnormal subjects based on Depression Anxiety and Stress Scale-42 (DASS-42). RESULTS: Of all 209 participants, 105 (50.23%) had symptoms of depression (35.88%), anxiety (40.19), and stress (34.92%) alone or in combination. The data suggest that there is significant improvement in test scores after intervention. Majority of persons with abnormal score exhibited improved DASS-42 score on combined interventions of Yoga and music compared to control group. Even subjects without abnormalities on DASS-42 score also showed improved DASS-42 scores in intervention (n = 52) group compared to nonintervention (n = 52) group. CONCLUSIONS: Our findings highlighted the significance of easily available, simple, inexpensive, safe nonpharmacological interventions like Yoga and Music therapy to overcome stress, anxiety, and depression in present times.