Here is one of the winners of spring 2018 challenge's first three months:
Voltage-gated sodium (Nav) channels act as molecular targets of cardiovascular and neurological disorders. We are targeting the Nav1.7 found in the peripheral nervous system and involved in pain perception. In this study, we designed an integrated ligand- and structure-based virtual screening procedure for the identification of isoform-selective antagonist of Nav1.7, by utilizing the recently identified class of isoform-selective antagonist data. Initially, a similarity search was performed and the identified hits were docked into a binding site on the fourth voltage-sensor domain, VSD4. We used FTrees tool for similarity searching and library generation, the generated library was docked using FlexX and compounds were shortlisted using FlexX score and SeeSAR hyde scoring. Finally, the top 25 compounds were tested with Molecular dynamics simulation (MDS). Using MDS RMSD plot we have narrowed down our list to 10 compounds and are ready to proceed with in-vitro experiments.
The following project won the 'fall 2017' scientific challenge:
For 12 months of fruitful work we have been able to find out the key factor causing the pharmacological activity of the ligand, to design a molecule with potential activity for both glucokinase and a-glucosidase, and to synthesize and test this compound. In the course of our work, the two programs have become indispensable helpers: LeadIT has helped us to reveal the regularity in the ligand's manifestation of biological activity, and with the help of SeeSAR we constructed dual action agent, which was confirmed by biological tests.
For more information please visit the hall of fame.
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.
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.