Drug repurposing for SARS-CoV-2: a high-throughput molecular docking, molecular dynamics, machine learning, and DFT study.

ABSTRACT: A micro-molecule of dimension 125 nm has caused around 479 million human infections (80 M for the USA) and 6.1 million human deaths (977,000 for the USA) worldwide and slashed the global economy by US$ 8.5 Trillion over two years period. The only other events in recent history that caused comparative human life loss through direct usage (either by human or nature, respectively) of structure-property relations of 'nano-structures' (either human-made or nature, respectively) were nuclear bomb attacks during World War II and 1918 Flu Pandemic. This molecule is called SARS-CoV-2, which causes a disease known as COVID-19. The high liability cost of the pandemic had incentivized various private, government, and academic entities to work towards finding a cure for this and emerging diseases. As a

SUBMITTER: Kashyap J 

PROVIDER: S-EPMC9045684 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature