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Novel AI and Data Science Advancements for Sustainability in the Era of COVID-19 ; : 231-252, 2022.
Article in English | EuropePMC | ID: covidwho-1824257

ABSTRACT

The present article is being written against the backdrop of the worldwide microeconomic crisis, which has raised a question mark on our very existence. Of course, during the last few centuries, several epidemics and pandemics have ravaged this world. The COVID-19 infection has spread its tentacles far and wide. During the COVID-19 pandemic, many countries worldwide resorted to lockdown to break the chain of viral infection. Confinement of people to four walls has staged the micro economy to its belly button. The crisis has opened a new theme to anchor globally to recognize the migrant laborers and understanding their capabilities, developing an artificially intelligent data trust and cognitive response system to address the ongoing challenge. The present chapter is outlined to address the latent psychological response of migrant laborers, the potential for establishing micro skill clusters and the role of artificial intelligence (AI) to combat Covid-19.

2.
J Biomol Struct Dyn ; 40(6): 2444-2459, 2022 04.
Article in English | MEDLINE | ID: covidwho-969105

ABSTRACT

Like common cold and flu, SARC-CoV-2 virus spreads by droplets of sneezes or coughs which virus affects people of various age groups. Today, this virus is almost distributed all over the world. Since binding process plays a crucial role between host and receptor, therefore, we studied the molecules intended toward inhibition process through molecular docking and molecular dynamics simulation process. From the molecular docking study, it is noteworthy that remdesivir shows better binding affinity toward the main protease of SARS-CoV2 compared to other studied drugs. Within studied phytochemicals, carnosic acid shows better binding poses toward main protease of SARS-CoV2 among studied phytochemicals. The amino acid residues GLN110 and PHE294 were almost found in all the studied interactions of drugs and phytochemicals with main protease of SARS-CoV-2. Furthermore, the results show a larger contribution of the Van der Waals energies as compared to others like electrostatic energies suggesting that ligands at the binding pocket are predominantly stabilized by hydrophobic interactions. The conformational change during ligand binding was predicted from Gibbs free energy landscape analysis through molecular dynamics simulation. We observed that, there were two main free energy basins for both docked carnosic acid complex and for docked remdesivir complex, only one main free energy basin was found in the global free energy minimum region.Communicated by Ramaswamy H. Sarma.


Subject(s)
COVID-19 Drug Treatment , Coronavirus 3C Proteases/metabolism , Molecular Dynamics Simulation , Humans , Molecular Docking Simulation , SARS-CoV-2
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