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Letters in Drug Design & Discovery ; 19(3):175-191, 2022.
Article in English | ProQuest Central | ID: covidwho-1785250


Background: The recent outbreak of novel coronavirus disease (COVID-19) pandemic caused by SARS-CoV-2 has posed a tremendous threat to mankind. The unavailability of a specific drug or vaccine has been the major concern to date. Spike (S) glycoprotein of SARS-CoV-2 plays the most crucial role in viral infection and immunopathogenesis, and hence this protein appears to be an efficacious target for drug discovery. Objective: The objective of this study was to identify potent bioactive phytocompound that can target viral spike (S) glycoprotein and human TLR4 to reduce immunopathological manifestations of COVID- 19. Methods: A series of thirty (30) bioactive phytocompounds, previously documented for antiviral activity, were theoretically screened for their binding efficacy against key proteins related to the pathogenesis of SARS-CoV-2, namely viral spike (S) glycoprotein, and human TLR4. MD simulation was employed to verify the postulations of molecular docking study, and further ADME analysis was performed to predict the most effective one. Results: Studies hypothesized that two new phytochemicals, viz. cajaninstilbene acid (-8.83 kcal/mol) and papaverine (-5.81 kcal/mol), might be the potent inhibitors of spike glycoprotein with stout binding affinity and favourable ADME attributes. MD simulation further ratified the stability of the docked complexes between the phytochemicals and S protein through strong hydrogen bonding. Our In Silico data also indicated that cajaninstilbene acid and papaverine might block human TLR4, which could be useful in mitigating SARS-CoV-2-induced lethal proinflammatory responses. Conclusion: Experimental data collectively predict cajaninstilbene acid as the potential blocker of S protein which may be used as an anti-viral against COVID-19 in the future. However, further experimental validations alongside toxicological detailing are needed for claiming the candidature of these molecules as future anti-corona therapeutics.

Front Endocrinol (Lausanne) ; 11: 622, 2020.
Article in English | MEDLINE | ID: covidwho-805179


The origin of the coronavirus disease 2019 (COVID-19) pandemic is zoonotic. The circadian day-night is the rhythmic clue to organisms for their synchronized body functions. The "development for mankind" escalated the use of artificial light at night (ALAN). In this article, we tried to focus on the possible influence of this anthropogenic factor in human coronavirus (HCoV) outbreak. The relationship between the occurrences of coronavirus and the ascending curve of the night-light has also been delivered. The ALAN influences the physiology and behavior of bat, a known nocturnal natural reservoir of many Coronaviridae. The "threatened" and "endangered" status of the majority of bat species is mainly because of the destruction of their proper habit and habitat predominantly through artificial illumination. The stress exerted by ALAN leads to the impaired body functions, especially endocrine, immune, genomic integration, and overall rhythm features of different physiological variables and behaviors in nocturnal animals. Night-light disturbs "virus-host" synchronization and may lead to mutation in the genomic part of the virus and excessive virus shedding. We also proposed some future strategies to mitigate the repercussions of ALAN and for the protection of the living system in the earth as well.

Chiroptera/physiology , Coronavirus Infections/epidemiology , Lighting , Pneumonia, Viral/epidemiology , Animals , COVID-19 , Ecosystem , Environment , Humans , Light , Melatonin/physiology , Pandemics