also available<\/a>. \u201cAnybody can now just take their protein amino acid sequence, plug it into AlphaFold and get a structure out,\u201d says Barrett. \u201cIt\u2019s revolutionary.\u201d<\/p>\n\u201cThis, for me, is the biggest change that AlphaFold has made to the scientific environment,\u201d says Perry. \u201cPeople always ask themselves, \u2018Have we looked at the AlphaFold structure?\u2019 It\u2019s become common parlance.”<\/p>\n
Having access to protein structure predictions is proving useful for drug-discovery researchers in many ways.<\/p>\n
There are more than 20 different species of the Leishmania parasite that cause disease in humans, but Barrett\u2019s group works with a single species, Leishmania mexicana. While much of what they find translates to others, it\u2019s not a given \u2013 so they need to cross-check any findings. \u201cWe can get the Leishmania donovani version of that target gene, we can put that through the AlphaFold algorithm very quickly and see, does the donovani version fold in the same way as the mexicana version?\u201d<\/p>\n
There is also a human version of the target enzyme Barrett identified in the Leishmania parasite. Researchers will need to make sure that only the parasite\u2019s version of the enzyme comes under attack from a new drug, to avoid potential side effects for patients \u2013 something that will be easier if they know what the human version looks like. \u201cWe got that structure from AlphaFold as well,\u201d says Perry.<\/p>\n
Of course, AlphaFold can\u2019t accurately fold every possible protein. And for those it can, the structure alone doesn\u2019t provide everything drug discovery researchers need. The next step-change would be to develop an AI system able to predict docking \u2013 taking the structure, and the drug, and figuring out where they fit together.<\/p>\n
While there is still a long way to go before the molecule Barrett unraveled becomes a real treatment against leishmaniasis \u2013 if it ever gets there \u2013 it has demonstrated that AlphaFold can lower a barrier when it comes to investigating new drugs. For researchers hunting down new treatments for neglected diseases, where funding is often tight, this could make all the difference.<\/p>\n
When drug discovery researchers are in the dark about how to optimize a promising molecule, moving beyond quick-and-easy tweaks means investing a lot more time and money. When funding is scarce, that\u2019s a harder sell. \u201cWe can\u2019t throw kitchen sinks at issues in neglected tropical diseases because the money\u2019s not there,\u201d says Barrett.<\/p>\n
But a tool like AlphaFold could be accessible to researchers who can\u2019t use expensive equipment to pin down the chemistry of their compounds. \u201cMost of the diseases we work with are endemic in countries where the infrastructure is not necessarily that great,\u201d says Perry.<\/p>\n
If AlphaFold can help unravel how a molecule acts against a disease by making visible the structure the drug is targeting \u2013 as it has done with DNDi\u2019s potential new leishmaniasis drug \u2013 it could also illuminate a path for medicinal chemists like Perry to turn a dead-end molecule into a real treatment. \u201cWe couldn\u2019t look at this fancy way that our molecule interacts with the structure and say, we just need another carbon here, or get rid of that nitrogen, move this around \u2013 that sort of stuff was off-limits for us,\u201d he says. \u201cExcept, now, it isn’t.\u201d<\/p>\n<\/div>\n\n<\/aside><\/div>\n[ad_2]Source link <\/a><\/p>\n","protected":false},"excerpt":{"rendered":"[ad_1] Impact Published 28 July 2022 Researchers accelerate their search of life-saving treatments for leishmaniasis \u201cWe were about<\/p>\n","protected":false},"author":2,"featured_media":806,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[21],"tags":[],"class_list":["post-805","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-deepmind-ai"],"_links":{"self":[{"href":"https:\/\/todaysainews.com\/index.php\/wp-json\/wp\/v2\/posts\/805","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/todaysainews.com\/index.php\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/todaysainews.com\/index.php\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/todaysainews.com\/index.php\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/todaysainews.com\/index.php\/wp-json\/wp\/v2\/comments?post=805"}],"version-history":[{"count":1,"href":"https:\/\/todaysainews.com\/index.php\/wp-json\/wp\/v2\/posts\/805\/revisions"}],"predecessor-version":[{"id":2667,"href":"https:\/\/todaysainews.com\/index.php\/wp-json\/wp\/v2\/posts\/805\/revisions\/2667"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/todaysainews.com\/index.php\/wp-json\/wp\/v2\/media\/806"}],"wp:attachment":[{"href":"https:\/\/todaysainews.com\/index.php\/wp-json\/wp\/v2\/media?parent=805"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/todaysainews.com\/index.php\/wp-json\/wp\/v2\/categories?post=805"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/todaysainews.com\/index.php\/wp-json\/wp\/v2\/tags?post=805"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}