Temporary reduction in VOCs associated with health risk during and after COVID-19 in Maharashtra, India.

A novel coronavirus has affected almost all countries and impacted the economy, environment, and social life. The short-term impact on the environment and human health needs attention to correlate the Volatile organic compounds (VOCs) and health assessment for pre-, during, and post lockdowns. Therefore, the current study demonstrates VOC changes and their effect on air quality during the lockdown. The findings of result, the levels of the mean for total VOC concentrations were found to be 15.45 ± 21.07, 2.48 ± 1.61, 19.25 ± 28.91 µg/m3 for all monitoring stations for pre-, during, and post lockdown periods. The highest value of TVOCs was observed at Thane, considered an industrial region (petroleum refinery), and the lowest at Bandra, which was considered a residential region, respectively. The VOC levels drastically decreased by 52%, 89%, 80%, and 97% for benzene, toluene, ethylbenzene, and m-xylene, respectively, during the lockdown period compared to the previous year. In the present study, the T/B ratio was found lower in the lockdown period as compared to the pre-lockdown period. This can be attributed to the complete closure of non-traffic sources such as industries and factories during the lockdown. The Lifetime Cancer Risk values for all monitoring stations for benzene for pre-and-post lockdown periods were higher than the prescribed value, except during the lockdown period. Supplementary Information: The online version contains supplementary material available at 10.1007/s10874-022-09440-5.

Substantial changes in Gaseous pollutants and health effects during COVID-19 in Delhi, India.

Background: Coronavirus disease has affected the entire population worldwide in terms of physical and environmental consequences. Therefore, the current study demonstrates the changes in the concentration of gaseous pollutants and their health effects during the COVID-19 pandemic in Delhi, the national capital city of India. Methodology: In the present study, secondary data on gaseous pollutants such as nitrogen dioxide (NO2), carbon monoxide (CO), sulfur dioxide (SO2), ammonia (NH3), and ozone (O3) were collected from the Central Pollution Control Board (CPCB) on a daily basis. Data were collected from January 1, 2020, to September 30, 2020, to determine the relative changes (%) in gaseous pollutants for pre-lockdown, lockdown, and unlockdown stages of COVID-19. Results: The current findings for gaseous pollutants reveal that concentration declined in the range of 51%-83% (NO), 40%-69% (NOx), 31%-60% (NO2), and 25%-40% (NH3) during the lockdown compared to pre-lockdown period, respectively. The drastic decrease in gaseous pollutants was observed due to restricted measures during lockdown periods. The level of ozone was observed to be higher during the lockdown periods as compared to the pre-lockdown period. These gaseous pollutants are linked between the health risk assessment and hazard identification for non-carcinogenic. However, in infants (0-1 yr), Health Quotient (HQ) for daily and annual groups was found to be higher than the rest of the exposed group (toddlers, children, and adults) in all the periods. Conclusion: The air quality values for pre-lockdown were calculated to be "poor category to "very poor" category in all zones of Delhi, whereas, during the lockdown period, the air quality levels for all zones were calculated as "satisfactory," except for Northeast Delhi, which displayed the "moderate" category. The computed HQ for daily chronic exposure for each pollutant across the child and adult groups was more than 1 (HQ > 1), which indicated a high probability to induce adverse health outcomes.

Temporary reduction in VOCs associated with health risk during and after COVID-19 in Maharashtra, India

A novel coronavirus has affected almost all countries and impacted the economy, environment, and social life. The short-term impact on the environment and human health needs attention to correlate the Volatile organic compounds (VOCs) and health assessment for pre-, during, and post lockdowns. Therefore, the current study demonstrates VOC changes and their effect on air quality during the lockdown. The findings of result, the levels of the mean for total VOC concentrations were found to be 15.45 ± 21.07, 2.48 ± 1.61, 19.25 ± 28.91 µg/m3 for all monitoring stations for pre-, during, and post lockdown periods. The highest value of TVOCs was observed at Thane, considered an industrial region (petroleum refinery), and the lowest at Bandra, which was considered a residential region, respectively. The VOC levels drastically decreased by 52%, 89%, 80%, and 97% for benzene, toluene, ethylbenzene, and m-xylene, respectively, during the lockdown period compared to the previous year. In the present study, the T/B ratio was found lower in the lockdown period as compared to the pre-lockdown period. This can be attributed to the complete closure of non-traffic sources such as industries and factories during the lockdown. The Lifetime Cancer Risk values for all monitoring stations for benzene for pre-and-post lockdown periods were higher than the prescribed value, except during the lockdown period. Supplementary Information The online version contains supplementary material available at 10.1007/s10874-022-09440-5.

Identification of bio-active food compounds as potential SARS-CoV-2 PLpro inhibitors-modulators via negative image-based screening and computational simulations.

Despite significant studies on the COVID-19 pandemic, scientists around the world are still battling to find a definitive therapy against the ongoing severe global health crisis. In this study, advanced computational approaches have been employed to identify bioactive food constituents as potential SARS-CoV-2 PLpro inhibitors-modulators. As a validated antiviral drug target, PLpro has gained tremendous attention for therapeutics developments. Therefore, targeting the multifunctional SARS-CoV-2 PLpro protein, ∼1039 bioactive dietary compounds have been screened extensively through novel techniques like negative image-based (NIB) screening and molecular docking approaches. In particular, the three different models of NIB screening have been generated and used to re-score the dietary compounds based on the negative image which is created by reversing the shape and electrostatics features of PLpro protein's ligand-binding cavity. Further, 100 ns molecular dynamics simulation has been performed and MM-GBSA based binding free energies have been estimated for the final proposed four dietary compounds (PC000550, PC000361, PC000558, and PC000573) as potential inhibitors/modulators of SARS-CoV-2 PLpro protein. Employed computational study outcome also has been compared with respect to the earlier experimentally investigated compound GRL0617 against SARS-CoV-2 PLpro protein, which suggests much greater interaction potential in terms of binding affinity and other energetic contributions for the proposed dietary compounds. Hence, the present study suggests that proposed dietary compounds can be suitable chemical entities for modulating the activity of PLpro protein or can be further utilized for optimizing or screening of novel chemical surrogates, however also needs experimental evaluation for entry in clinical studies for better assessment.

Identification of potent food constituents as SARS-CoV-2 papain-like protease modulators through advanced pharmacoinformatics approaches.

The current ongoing pandemic of COVID-19 urges immediate treatment measures for controlling the highly contagious SARS-CoV-2 infections. The papain-like protease (PLpro), which is released from nsp3, is presently being evaluated as a significant anti-viral drug target for COVID-19 therapy development. Particularly, PLpro is implicated in the cleavage of viral polyproteins and antagonizes the host innate immune response through its deubiquitinating and deISGylating actions, thus making it a high-profile antiviral therapeutic target. The present study reports a few specific food compounds that can bind tightly with the SARS-CoV-2 PLpro protein identified through extensive computational screening techniques. Precisely, extensive advanced computational approaches combining target-based virtual screening, particularly employing sub-structure based similarity search, molecular docking, molecular dynamics (MD) simulations, and MM-GBSA based binding free energy calculations have been employed for the identification of the most promising food compounds with substantial functional implications as SARS-CoV-2 PLpro protein inhibitors/modulators. Observations from the present research investigation also provide a deeper understanding of the binding modes of the proposed four food compounds with SARS-CoV-2 PLpro protein. In docking analyses, all compounds have established essential inter-molecular interaction profiles at the active site cavity of the SARS-CoV-2 PLpro protein. Similarly, the long-range 100 ns conventional MD simulation studies also provided an in-depth understanding of probable interactions and dynamic behaviour of the SARS-CoV-2 PLpro protein-food compound complexes. Binding free energies of all molecular systems revealed a strong interaction affinity of food compounds towards the SARS-CoV-2 PLpro protein. Moreover, clear-cut comparative analyses against the known standard inhibitor also suggest that proposed food compounds may act as potential active chemical entities for modulating the action of the SARS-CoV-2 PLpro protein.

Identification of bioactive compounds from Glycyrrhiza glabra as possible inhibitor of SARS-CoV-2 spike glycoprotein and non-structural protein-15: a pharmacoinformatics study.

At present, the world is facing a pandemic named as COVID-19, caused by SARS-CoV-2. Traditional Chinese medicine has recommended the use of liquorice (Glycyrrhiza species) in the treatment of infections caused by SARS-CoV-2. Therefore, the present investigation was carried out to identify the active molecule from the liquorice against different protein targets of COVID-19 using an in-silico approach. The molecular docking simulation study of 20 compounds along with two standard antiviral drugs (Lopinavir and Rivabirin) was carried out with the help of Autodock vina software using two protein targets from COVID-19 i.e. spike glycoprotein (PDB ID: 6VSB) and Non-structural Protein-15 (Nsp15) endoribonuclease (PDB ID: 6W01). From the observed binding energy and the binding interactions, glyasperin A showed high affinity towards Nsp15 endoribonuclease with uridine specificity, while glycyrrhizic acid was found to be best suited for the binding pocket of spike glycoprotein and also prohibited the entry of the virus into the host cell. Further, the dynamic behavior of the best-docked molecules inside the spike glycoprotein and Nsp15 endoribonuclease were explored through all-atoms molecular dynamics (MD) simulation study. Several parameters from the MD simulation have substantiated the stability of protein-ligand stability. The binding free energy of both glyasperin A and glycyrrhizic acid was calculated from the entire MD simulation trajectory through the MM-PBSA approach and found to high binding affinity towards the respective protein receptor cavity. Thus, glyasperin A and glycyrrhizic acid could be considered as the best molecule from liquorice, which could find useful against COVID-19. Communicated by Ramaswamy H. Sarma.