This website uses cookies so that we can provide the best service possible. For more information, please visit our privacy policy.
ok

contact
|
sign in
|
register

scientific challenge

winter 2019 challenge launched
submit your proposal until November 23rd

news of the week

Here is one of the projects that made it into the fall 2019 challenge:

Insomnia

In silico design of novel benzodiazepines as potent sedative-hypnotics
Despite years of effort spent on treating insomnia, it remaines a catastrophic problem throughout the world. Although different types of interventions along with life style changes have been proposed, insomnia treatment normally includes the use of soporific drugs which produce untoward effects resulting from lack of selectivity of binding to their molecular targets. Halogenation has been shown to improve drug's affinity to bind to its target. In our study we aim to identify important amino acid residues in the active site of GABA A receptor which are involved in binding of benzodiazepines (BDZs). After halogenation at different sites of BDZ structure a library of BDZ analogues will be generated which will be subjected to docking and molecular dynamic simulation to get information about the binding affinity and stability of complexes formed. We expect to design novel sedative-hypnotics through our study.
"We intend to achieve the following milestone(s):
  1. Identification of important amino acid residues in the active site of GABA A receptor
  2. Construction of benzodiazepine analogue library
  3. Docking of benzodiazepine analogue to active site of GABA A receptor"
— Surid Mohammad Chowdhury, Southeast University, Bangladesh

Surid Mohammad will be using SeeSAR, CoLibri, PepSee, FlexX, FlexS, PoseView, TorsionAnalyzer, and DoGSiteScorer.

current champion

The following project won the 'summer 2018' scientific challenge:

 
Novel potent oxazole containing cholinesterase inhibitors
Ivana Å agud
Faculty of Chemical Engineering and Technology, Zagreb, Croatia
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 winter 2019 contest, please
    submit your proposal until November 23rd 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 December 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.

FOLLOW US

© 2019 BioSolveIT GmbH,   all rights reserved