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Winner Fall 2019 Challenge
Surid Mohammad Chowdhury
Southeast University
Dhaka, Bangladesh

In silico design of novel benzodiazepines as potent sedative-hypnotics

In the second phase of our study, we have edited the structure of midazolam with an attempt to improve its binding affinity towards GABAa receptor. For that purpose, fluorination at potential sites of midazolam molecule were made which yielded 54 molecules. No molecule within this set surpassed midazolam with respect to binding affinity. However, MZCF11 was the best among the modified analogues. In the next step, molecule editor panel of SeeSAR 9.1 was utilized to modify different parts of MZCF11 to improve its affinity which produced two compounds with binding strength almost equal to midazolam. Nonetheless, these compounds suffered from...
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Winner Summer 2019

Jessica Holien

St. Vincent's Institute of Medical Research
Fitzroy, Australia
Structure-based drug design of selective Drp1 inhibitors for dementia treatment

The mitochondrial protein dynamin-related protein (Drp1) has been implicated in the development of a number of neurodegenerative diseases, including Alzheimer’s disease. To date, no direct small molecule inhibitors of human...

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Winner Spring 2019

Sandesh Neupane

University of Strasbourg
STRASBOURG, France
Identification of potential drugs for brain tumour using integrated approaches

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...

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Winner Winter 2018

Daniela Dolciami

University of Perugia
Perugia, Italy
Immune-mediated diseases treatment by selective Aryl hydrocarbon Receptor modulators

Aryl hydrocarbon Receptor (AhR) represents a network hub of genomic and non-genomic signaling pathways, which connects environmental factors to immune system. In physiologic conditions, this receptor mediates important effects on...

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Winner Fall 2018

Vinicius Barros Ribeiro Da Silva

Université Grenoble Alpes
Grenoble, France
Chemical Rationalization of Bacterial Efflux Pump Substrates

Following our main goal, we developed a ligand-based and chemometrics study with six different in-house databases of ABC, RND and MFS substrates. Calculations with the FTrees conducted us to understand...

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Winner Summer 2018

Ivana Šagud

Faculty of Chemical Engineering and Technology
Zagreb, Croatia
Novel potent oxazole containing cholinesterase inhibitors

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...

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Winner Spring 2018

Sharat Chandra

Center for Translational Pain Medicine, Department of Anesthesiology, Duke University
Durham, United States
Identification of selective non-opioid small molecule analgesics by targeting Nav1.7

Since last 12 months, with the help of Biosolveit software we have identified a novel chemical scaffold which acts as a potent inhibitor of human voltage-gated Na+ ion channel Nav1.7...

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Winner Winter 2017

Javier García Marín

Universidad de Alcalá
Alcalá de Henares, Spain
Computer-Aided Identification of New Disrupting Molecules of ILK-Parvin Interaction

During last 12 months, we have been working in a new project about protein-protein interactions (PPIs). We have developed the project with the computational support of Biosolveit software. Chronic kidney...

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Winner Fall 2017

Nadezhda Demina

Ural Federal University
Ekaterinburg, Russia
Dual action agent: activator of glucokinase and inhibitor of dipeptidyl peptidase-4

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...

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Winner Summer 2017

Julius Pollinger

Goethe-University
Frankfurt am Main, Germany
Computer-assisted selective optimization of side-activities

The discovery of bioactive small molecules is an expensive and time consuming yet central task in drug discovery. A potentially superior way to identify new drug candidates is the selective...

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Winner Winter 2016

Marko Jukič

Department of Medicinal Chemistry, Faculty of Pharmacy, Universiy of Ljubljana
Ljubljana, Slovenia
Small-molecule glycosyltransferase (GTs) inhibitors based on pyranose monosaccharides

Peptidoglycan transglycosylases or alternatively called glycosyltransferases (GTs) are membrane-bound enzymes that catalyze the polymerization step in cell-wall biosynthesis. They represent a prominent target in antibacterial drug discovery and only a...

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Winner Spring 2017

Veera Chandra Sekhar Reddy Chittepu

Escuela Nacional de Ciencias Biológicas, Instituto Politecnico Nacional
Mexico City, Mexico
Epigenetics Drug Discovery of natural product libraries to be anticancer/antidiabetic

Natural products have proven to inhibit Lysine-Specific Demethylase-1 (LSD1) were retrieved from literature, and structure-activity relationship (SAR) is depicted using See SAR software. See SAR helped us to visualize hydrophobic,...

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Winner Fall 2016

Sophia Borisevich

Ufa Institute of Chemistry
Ufa, Russia
Drug-Design of 3-Amino Derivatives of (-)-Cytisine- Potential Inhibitors of COX-2

Usually the process of inflammation is accompanied by neurodegenerative diseases. It may be either a nonspecific response of cells to the nervous system disease or it causes the disease. It...

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Winner Summer 2016

Reinaldo Fraga

Cuban Research Institute on Sugarcane By-Products (ICIDCA)
Havana, Cuba
Inhibitors of dextransucrase enzymes and the decrease of dextran content in the sugar

A structure-based drug discovery (SBDD) strategy was followed by using the quinoxaline derivative (ZINC 08382282, previously identified as a glucansucrase inhibitor by other authors) as lead molecule to perform a...

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Winner Spring 2016

Dr. Subhash Mohan Agarwal And Dr Prajwal Nandekar .

Heidelberg Institute for Theoretical Studies (PN), Germany AND Institute of Cytology and Preventive Oncology (SMA)
Noida, India
Reversible inhibitors against drug resistant Epidermal Growth Factor Receptor (EGFR) mutant

Epidermal growth factor receptor is one of the most studied cancer drug target of pharmaceutical relevance. Several first generation inhibitors of EGFR (Gefitinib and Erlotinib) are in clinical use targeting...

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Winner Winter 2015

Maria Letizia Barreca

University of Perugia
Perugia, Italy
Identification of pharmacological chaperones for cellular prion protein

Prion disorders are fatal neurodegenerative conditions caused by the conformational conversion of the normal, cellular prion protein (PrPC) into a misfolded isoform (PrPSc) that accumulates in the brain of affected...

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