Here is one of the projects that made it into the spring 2020 challenge:
Amzal will be using FlexX and FlexS.
The following project won the 'spring 2019' scientific challenge:
Glioblastoma, also known as glioblastoma multiforme (GMB) is a highly lethal brain tumor particularly devastating among the cancers in the brain with less than two years of median survival rate of the patients. The existing treatment including surgical removal, radiation therapy, and chemotherapy are not efficient for the cure of the GMB, hence, there is an urgent need for better treatment of this devastating malignant glioblastoma. The cytokine receptor oncostatin-M receptor (OSMR) is a critical co-receptor of EGFRvIII (epidermal growth factor receptor variantIII). This demonstrates that EGFRvIII and OSMR, which itself is controlled by signal transducer and activator of transcription 3 (STAT3), physically interact to activate STAT3, inducing the proliferation, migration, invasion of the tumor, hence, promoting GBM formation. We hypothesized that inhibiting this signaling pathway by a small drug-like compound might impede GMB formation. To shut down this signaling pathway, we have integrated traditional ethnobotanical knowledge with a modern in silico drug design approach. Initially, we prepared the in-house database of 5,000 molecules including bioactives from plants which are traditionally used to treat different diseases related to cancer and bioactives from plants with central nervous system (CNS) stimulant activity. This was followed by docking in the binding pocket of OSM protein that interacts with OSMR. The binding pocket was determined using SeeSAR and the docking was done using FlexX in LeadIT. Ten compounds with the highest binding affinities were selected to assess their pharmacokinetic profiles (ADME/Tox) including the blood-brain barrier using admetSAR. Among 10 compounds, two compounds (code: CENA_36 & RAUS_25) were selected as potential anti-cancerous, based on their interaction and pharmacokinetic profiles. PoseView was used to analyze the binding mode and interaction of the compounds with the proteins. BioSolveIT software guided us on the way of potential drug discovery of this debilitating disease. The identified potential anti-cancerous compounds efficacies will be assayed on the glioblastoma cell line U-87 MG and cytotoxicities will be measured using a MTT assay followed by cell cycle analysis. These compounds from ethnobotanical plants are non-toxic, might easily penetrate the blood-brain barrier and could interact with OSMR, interfering with the signal transduction pathway which is involved in massive growth and suppression of apoptosis.
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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.