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scientific challenge

fall 2019 challenge launched
submit your proposal until August 24th

news of the week

We are excited to announce that the winner of the summer 2018 challenge has been determined. Believe us, it was a tough decision! Congratulation to all contestants who provided great results and compelling summaries. In the end it was small differences that determined the winner:

Ivana Å agud
Faculty of Chemical Engineering and Technology
Zagreb, Croatia

Alzheimer’s disease

Novel potent oxazole containing cholinesterase inhibitors
Ivana summarizes:
Novel cholinesterase inhibitors that would be able to cross the blood brain barrier have been the focus of investigations dealing with Alzheimer’s disease. In our studies we have experimentally evaluated cholinesterase inhibitory activity of a group of naphthoxazoles. We have later examined their pysico-chemical properties both in silico and experimentally. All of the studied compounds have been efficiently and ecologically prepared by photochemical electrocyclization reactions from 5-styryloxazoles. Naphthoxazoles as such have never before been tested for acetyl- and butyrylcholinesterase inhibitory activity. we have also done docking experiments with SeeSAR to ascertain if the activity of these compounds is related to their ability to dock into the active pockets of the cholinesterase enzymes. SeeSAR has helped in directing our research to a new path where 5-styryloxazoles modified with the introduction of various amines showed enhanced affinity in docking into the acetylcholinesterase binding pocket derivatives. These derivatives were synthesized and photochemically cyclized. The new fused derivatives showed good docking into the bulkier butyrylcholinesterase. One paper was published and two more are ready for publishing. SeeSAR had also helped in guiding us to the future of this study and that will be in the oxime derivatives of all of the before studied compounds.
The following goals have been achieved:
  1. Evaluate all of the before studied compounds and see if their cholinesterase inhibition activity can be related to their active places, by using SeeSAR for docking. Published in a paper.
  2. Do docking experiments to find new goal molecules; Amines have been envisioned, synthesized and photochemically cyclized. Their acitivity tested and these are ready for publishing.
  3. Evaluate new target compounds, oximes have been found as good targets for future studies.

For more information please visit the hall of fame.

invitation

BioSolveIT is inviting academic teams, non-profit organizations and individuals to participate in an exciting Scientific Challenge: if you are working on a drug discovery problem, take advantage of BioSolveIT's wide array of software tools to meet your goals. How to participate? Just send us a proposal for the project you'd like to advance using BioSolveIT software. We will review every proposal very carefully and award the most attractive ones. A new contest starts every three months.

motivation

In a first phase, the most promising proposals will receive free BioSolveIT licenses for 3 months to con­duct the desired research. For phase II, the most interesting results are granted a free license extension by 9 months and we will sponsor the presentation of the overall best achievement with a travel grant of 1000€. For more details please read the terms of challenge.

procedure

  1. To enter the fall 2019 contest, please
    submit your proposal until August 24th 2019
  2. Based on scientific novelty, interest of target, and approach sought, we will select from all submissions the best, maximum 5 to enter the contest. Every participant will be informed of our decision by September 1st. These most promising projects will receive free fully functional licenses and support to all relevant BioSolveIT tools, valid for 3 months.
  3. After the initial 3 months the best, maximum 3 projects will receive another 9 months of free software access to BioSolveIT's entire software suite and premium support. And after 9 months, the overall best project will be rewarded with a travel grant of 1000€ to a high impact conference for a presentation of the results.

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