Dawid Warszycki, PhD
-
Pyrano[2,3,4-cd]indole as a Scaffold for Selective Nonbasic 5-HT6R Ligands.
Jakub Staroń, Stefan Mordalski, Dawid Warszycki, Grzegorz Satała, Adam Hogendorf, Andrzej J Bojarski
ACS medicinal chemistry letters, 10.1021/acsmedchemlett.6b00482
PMID:28435524 -
Ligand-guided homology modelling of the GABAB2 subunit of the GABAB receptor.
Thibaud Freyd, Dawid Warszycki, Stefan Mordalski, Andrzej J Bojarski, Ingebrigt Sylte, Mari Gabrielsen
PloS one, 10.1371/journal.pone.0173889
PMID:28323850 -
Practical application of the Average Information Content Maximization (AIC-MAX) algorithm: selection of the most important structural features for serotonin receptor ligands.
Dawid Warszycki, Marek Śmieja, Rafał Kafel
Molecular diversity, 10.1007/s11030-017-9729-8
PMID:28185036 -
From Homology Models to a Set of Predictive Binding Pockets-a 5-HT1A Receptor Case Study.
Dawid Warszycki, Manuel Rueda, Stefan Mordalski, Kurt Kristiansen, Grzegorz Satała, Krzysztof Rataj, Zdzisław Chilmonczyk, Ingebrigt Sylte, Ruben Abagyan, Andrzej J Bojarski
Journal of chemical information and modeling, 10.1021/acs.jcim.6b00263
PMID:28055203 -
Straightforward synthesis of 2,4,6-trisubstituted 1,3,5-triazine compounds targeting cysteine cathepsins K and S.
Elżbieta Plebanek, Florian Chevrier, Vincent Roy, Thibault Garenne, Fabien Lecaille, Dawid Warszycki, Andrzej J Bojarski, Gilles Lalmanach, Luigi A Agrofoglio
European journal of medicinal chemistry, 10.1016/j.ejmech.2016.05.009 S0223-5234(16)30386-5
PMID:27214508
- Rational design of 5-HT6R ligands using a bioisosteric strategy: synthesis, biological evaluation and molecular modelling. Jakub Staroń, Dawid Warszycki, Justyna Kalinowska-Tłuścik, Grzegorz Satała, Andrzej J. Bojarski. RSC Advances, 2015, 5, 25806-25815, DOI: 10.1039/c5ra00054h
-
UV-induced cyclization in myrcene isolated in rigid argon environment: FT-IR and DFT study.
Agnieszka Kaczor; Igor
Reva; Dawid Warszycki; Rui Fausto. Journal of Photochemistry and
Photobiology A: Chemistry. 2011,
222, 1-9 (http://www.sciencedirect.com/science/article/pii/S1010603011000694)
-
UV-induced cyclization in myrcene isolated in rigid argon environment: FT-IR and DFT study.
Agnieszka Kaczor; Igor Reva; Dawid Warszycki; Rui Fausto. Journal of Photochemistry and Photobiology A: Chemistry. 2011, 222, 1-9 (http://www.sciencedirect.com/science/article/pii/S1010603011000694)
-
UV-induced cyclization in myrcene isolated in rigid argon environment: FT-IR and DFT study.
Agnieszka Kaczor; Igor Reva; Dawid Warszycki; Rui Fausto. Journal of Photochemistry and Photobiology A: Chemistry. 2011, 222, 1-9 (http://www.sciencedirect.com/science/article/pii/S1010603011000694)
-
UV-induced cyclization in myrcene isolated in rigid argon environment: FT-IR and DFT study.
Agnieszka Kaczor; Igor Reva; Dawid Warszycki; Rui Fausto. Journal of Photochemistry and Photobiology A: Chemistry. 2011, 222, 1-9 (http://www.sciencedirect.com/science/article/pii/S1010603011000694)
-
Development of protocol for in silico design of compounds inhibit Ebola virus infection - 2017-01-27 - 2018-07-26
Research project objectives/hypothesisThe primary scientific objective of this project is to develop a protocol for the in silico design of inhibitors of Niemann-Pick type C1 protein (NPC1). The quintessence of this research is to create a virtual screening (VS) protocol that permits the prioritization of chemical compounds based on their potential inhibitory activity against NPC1 (a protein playing a crucial function in the process of Ebola virus infection). The application and improvement of the existing conceptual methodology targeting NPC1 inhibitors will allow broad exploration of the chemical space in search of new antiviral agents.Research methodologyThe screening cascade will consist of several subsequent steps (prefiltering, pharmacophore mapping, docking protocol, ADMETox filter, clustering, visual inspection) to select the most valuable structures. Each stage of the cascade will be created using procedures developed at the Department of Medicinal Chemistry. In the planned tasks, the following methodologies will be upgraded and applied: descriptors calculations and analyses, pharmacophore modeling, homology modeling and docking protocols. The VS protocol will be used to evaluate a virtual combinatorial library of compounds (created within the project) and to select compounds for synthesis (in independent projects initiated in the Institute of Organic Chemistry and Analytical Chemistry in Orleans, France) of the most promising structures.Research project impactThe realization of this project will create opportunities to establish structural requirements for compounds with potency to function as new antiviral agents that target one of the most dangerous viruses. The obtained VS protocol can be used multiple times both in commercial and virtual compound libraries. Moreover, this project will strengthen scientific cooperation between the Department of Medicinal Chemistry and the Institute of Organic Chemistry and Analytical Chemistry initiated several years ago. Positive results of this project may result in additional joint applications to extend the issues undertaken herein.At least one scientific publication in a journal from the Master Journal List will be the notable effects of the research. It has to be stressed, however, that depending on how many different groups of NPC1 inhibitors will be further developed in Orleans more publications are highly probable. In addition, the results will be presented at both international and national conferences. The implementation of this program will also enhance the experience of the candidate in the management of independent scientific projects.
interests
- antiEbola agents
- antiHIV agents
- bioisoterism
- computer-aided drug design
- core-hopping
- deep learning
- homology modeling
- ligand-based in silico methods
- machine learning
- MurD ligase inhibitors
- Neumann-Pick1 protein inhibitors
- pharmacophore modeling
- serotonin receptors' ligands
- structure-based in silico methods
- virtual screening
