How to Discover Antiviral Drugs Quickly- Insights from NEJM
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We urgently need effective drugs for coronavirus disease 2019 (Covid-19), but what is the quickest way to find them? One approach that sometimes seems akin to a “Hail Mary” pass in American football is to hope that drugs that have worked against a different virus (such as hepatitis C or Ebola) will also work against Covid-19. Alternatively, we can be rational and specifically target proteins of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) so as to interrupt its life cycle.

The SARS-CoV-2 genome encodes approximately 25 proteins that are needed by the virus to infect humans and to replicate. Finding drugs that can bind to the viral proteins and stop them from working is a logical way forward and the priority of many research laboratories.

One approach toward this goal involves mimicking nature with the use of computational structure-based drug discovery.
In this process:
-- Computers “dock” trial compounds into binding sites in three-dimensional models of the protein targets.
-- The binding affinities of the compounds are calculated with the use of physics-based equations that quantify the interactions between the drug and its target.
-- The top-ranked compounds are then tested experimentally to see if they do indeed bind and have the required downstream effects (such as stopping viral infectivity) on cells and in animal models.

Structure-based drug discovery has been important in finding antiviral drugs, an example being nelfinavir, discovered in the 1990s, to treat human immunodeficiency virus (HIV) infection.

However, in the surreal, accelerated world of Covid-19 research, advances are quickly out of date. Many new experimental three-dimensional structures of the S protein and other viral targets are being reported in quick succession, a process that requires the simulations and docking to be refined and repeated. Artificial intelligence is being used to predict drug binding. None of this guarantees success within any given time frame, but a combination of rationality, scientific insight, and ingenuity with the most powerful tools available will give us our best shot.

Source: https://www.nejm.org/doi/full/10.1056/NEJMcibr2007042?query=featured_home
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S S
S S General Medicine
One marvellous example of such technology comes in the most unexpected and unprecedented form- a puzzle video game called Foldit! ' Created by various departments and labs from the University of Washington, Foldit explores the process by which living beings create the primary structure of proteins. It is an attempt to apply the human brain’s natural three-dimensional pattern matching abilities to this problem. By analyzing the ways in which humans intuitively approach these puzzles in the game, researchers hope to improve the algorithms employed by existing protein-folding software.  As more players complete more puzzles, the researchers can create a better understanding of these protein structures and craft new medicines to promote better health and cure disease.' One such example: Foldit Gamers solve riddle of HIV enzyme within 3 weeks! https://www.scientificamerican.com/article/foldit-gamers-solve-riddle/ ... Read more
May 23, 2020Like1
Dr. S●●●●●m S●●●●y P●●●●●l
Dr. S●●●●●m S●●●●y P●●●●●l General Medicine
Such technologies are the need of the hour. One does need to worry about the Human Vs AI.
May 23, 2020Like