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Computational chemistry aids the discovery of phytoeffectors

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Computational chemistry aids the discovery of phytoeffectors
(here: plant protectant against drought stress)
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Computational methods in chemistry speed up the discovery of bioactive compounds and make la b work ch eaper and more effective . T his starts with the automated mining and analyse s of pub lic data and boils down to molecular interaction modelling. Here we concentrate on the latte r part exem plified by th e devel opment plant PARP-enzyme inhibitors as potential a grochemicals that enhance the su rvival and yield of crops under drought stress (cf. climate change). The same wo rks f or human drugs (e.g. human PARP is an anticancer target). Following the initial generation of a three-dimensional model of a protein target, millions of structures in different conformations are docked and filtered for interaction quality, availability and other properties in a virtual screening procedure. A resulting set of actual compounds is then evaluated in a new bioassay that does not require spraying of plants. It is the first test for drought stress tolerance that uses sterile plant clones in microtiter plates, is fully quantifiable, and concentration dependent. Sources: Tennstedt, S., Fischer, J. Brandt, W., Wessjohann, L. in: Virtual screening – tools for a faster selection of new drug leads”. Medicinal Chemistry in Drug Discovery – Review Book, 2013: 219-236 (Ed. Dubravko Jelić), Transworld Research Network (37/661 (2), Fort P.O., Trivandrum-695 023, Kerala, India), ISBN: 978-81-7895-560-5
Keywords computational
survive organizations bioactive plant compounds case source biochemistry biochemistry chemical
mechanism Orlistat function plant drug discovery biochemistry Lebensmittelchemie Organischer Kationentransporter chemical
tolerance protein plant biochemistry chemical
Kartoffelstärke Barley wine tolerance protein molecule yield pathogens biochemistry physiological
tolerance protein compounds chemical
protein asset substrates
specific protein compounds hydrogen bonding sphere chemical structures hydrophobic Filter food processes
molecule Prolin protein steps chemical structures food processes
agricultural activities properties protein steps compounds chemical structures board chemical food chemist chemical
protein compounds chemical end
drug rates growth plant compounds plant screening biochemistry
water severe agricultural drug Wasseraktivität Chemical experiment media plant bind
Chemical experiment
drug Chemical experiment
function Chemical experiment Plate control plant
Chemical experiment
physical chemist biosynthesis yield properties compounds plant Identification H2SO4 chemical
the. welcome to the light institute of biochemistry my name is look of su on and i'm head off the department of buy organic chemistry you would like to show you how computational chemistry can aid to discovery of bioactive compounds in this case we would like to demonstrate the discovery of compounds. which had plans to survive drought stress this is very important for the upcoming by economy and is a billion dollar market.
welcome to as a group of computers or comes to insist fool people almost all few years of coach addition it comes to such as can will inform arctic's for that will put oct and allies as one more game modeling as a public was sued for the development of new talks new drugs for the public. occasion in a cultural chemistry in food chemistry as well as for pharmaceutical publications use also look one the conical missiles especially before the investigation have cut the dick mechanisms of and sums for ces propose we develop our all under a fast one can make a mess of it which will be.
much foster and a crow about an article in the conical messrs. now my piste student people per home video explain in one xom birth screening would for the development of a new truck for a coach or occasions.
i am interested in proteins that are involved and the tolerance against every arctic stresses and plans this is of aggro chemical interest because one has found out that every hour to express his like draw out heat or so let's trust are far more important than biotics for us.
just like pathogen when it comes to average you lost for the more one has found out that the protein that we are interested in just only immediate its tolerance against every of text for us when it is not functioning normally and therefore since we are not interested in genetically modify a planned.
we are searching for compounds that mediate the strokes for us tolerance in effect by effectively inhibiting the protein that we are interested in and therefore we can use computational chemistry methods to effectively screen large company databases for those chemical.
for those chemicals that show the desired effect. and therefore we use a so-called technique often one g. modeling to first he arrived a three dimensional model of our target protein we see here have you off our top of protein consisting of more than five thousand items and sing green you can see a.
substrate positioned in the protein. and by izumi into the proteins active site we can already be rife a lot of useful information.
and one of those information is how the natural substrate of these proteins are recognized by the protein we see which a minor assets are responsible for the recognition and we also can see.
so which of the interactions are required for another chemical compound that should also be recognised by this protein. them. we can start off food during process we take a large company databases of more than one million structures and can apply a first filter to effectively reduce the number of structures inside the database and froze food to that we have applied as the so-called family for so much in a family before search.
we specify interactions between the protein and the league and such as a specific hydrogen bonding between the league and and the protein or hydrophobic interactions these interactions are then displayed as so-called from a four points or spheres and then we so much a large company. they to basis for structures that all for food these from before it features.
and another food during step that we performed subsequently was then the so-called molecule of booking process and in this process we use all the structures that passed the family for food or to further reduce the number of structures and the database and the docking pro says each off the remaining. loans or structures was then try to fit into the act of sight of the protein each of the remaining structure that passes the farm before and the docking for to this year shown in green and as result of this we were able to reduce the large company database to only three thousand.
fortunes and the last step of food during we used our on our knowledge of competition a chemistry together with the knowledge of the chemists and our department and to select only one hundred and twenty one compounds based on the farm work for and docking procedure and on properties.
the army to seal a chemistry based and those one hundred and twenty one components then worse elected board or synthesised and then were tested on the protein to test whether these structures have these and inhibitory activities that we are interested.
and in the end one hundred twenty one components have been selected and forty seven of those are indeed and hitting the target protein and and find experiments conducted in the field one could show that more than twenty of those forty seven compounds showed a positive draw for us and hans in effect and the plan.
and. and hello my name is what their own and i'm responsible for the plant based screening in our project to prove the results of the virtual screening we have to test all these compounds roof whole clients therefore we use more the plans like bali and our be doctors and especially them them.
in all the small dup read this plant is often use in iquitos ecology to investigate the influence of pesticides on plans for example we use this plant in our drugs to studies because of the small easy to handle and has a very high growth rate so we can achieve a very high throughput of components.
in a very small farm and here we put the plans and several media and up to medium ended drugs for its medium where the drugs to this is established by using p.g. very water binding substance so the plant as a low amount of water available.
and also your we apply our test substances where we can see a substance as a positive effect on the drugs or.
when the plates already received them and then we take up posts picture.
the plants are grown on the constant conditions for seventy two hours every twenty four hours we take another picture to measure the area and after the seventy two hours we can clearly distinguish between our control groups and our test groups.
and can see the effects of the test components.
we have showing you how we can eight the discovery and identification of relevant compounds with the aid of computational chemistry after this identification the test these vitriol hits as real compounds in our estimates.
the air from we have to develop further can try these compounds in other plants until we end up in the field. in order to have then i will chemicals which are really suitable for the market we need to produce them in a better yield so we need more synthesis effort and we need to determine other physical chemical properties are.