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Linear and nonlinear quantitative structure-activity relationship modeling of the HIV-1 reverse transcriptase inhibiting activities of thiocarbamates Vrije Universiteit Brussel

Mohammad Goodarzi, Matheus P Freitas

For a series of thiocarbamates, non-nucleoside HIV-1 reverse transcriptase inhibitors, few descriptors have been selected from a large pool of theoretical molecular descriptors by means of the ant colony optimization (ACO) feature selection method. The selected descriptors were correlated with the bioactivities of the molecules using the well known multiple linear regression (MLR) and partial least squares (PLS) regression techniques, and, to ...

Probing structure-activity relationship in beta-arrestin2 recruitment of diversely substituted adenosine derivatives Universiteit Gent

Jolien Storme, Dilip K Tosh, Zhan-Guo Gao, Kenneth A Jacobson, Christophe Stove
In the adenosine receptor (AR) subfamily of G protein-coupled receptors (GPCRs), biased agonism has been described for the human AJAR, A(2B)AR and A(3)AR. While diverse A(3)AR agonists have been evaluated for receptor binding and G(i)-mediated cAMP signalling, the beta-arrestin2 (beta arr2) pathway has been left largely unexplored. We screened nineteen diverse adenosine derivatives for beta arr2 recruitment using a stable hA(3)AR-NanoBit(center ...

6‐methyl‐7‐aryl‐7‐deazapurine nucleosides as anti‐trypanosoma cruzi agents : structure‐activity relationship and in vivo efficacy Universiteit Gent Universiteit Antwerpen

Cai Lin, Ludmila Ferreira de Almeida Fiuza, Camila Cardoso Santos, Daniela Ferreira Nunes, Otacílio Cruz Moreira, Jakob Bouton, Izet Karalic, Louis Maes, Guy Caljon, Fabian Hulpia, et al.
Chagas disease is a tropical infectious disease resulting in progressive organ-damage and currently lacks efficient treatment and vaccine options. The causative pathogen, Trypanosoma cruzi, requires uptake and processing of preformed purines from the host because it cannot synthesize these de novo, instigating the evaluation of modified purine nucleosides as potential trypanocides. By modifying the pyrimidine part of a previously identified ...

In vitro structure-activity relationship determination of 30 psychedelic new psychoactive substances by means of beta-arrestin 2 recruitment to the serotonin 2A receptor Universiteit Gent

Eline Pottie, Annelies Cannaert, Christophe Stove
Serotonergic psychedelics, substances exerting their efects primarily through the serotonin 2A receptor (5-HT2AR), continue to comprise a substantial portion of reported new psychoactive substances (NPS). The exact mechanisms of action of psychedelics still remain to be elucidated further, and certain pathways remain largely unexplored on a molecular level for this group of compounds. A systematic comparison of substances belonging to diferent ...

Supported vanadium oxide in heterogeneous catalysis : elucidating the structure-activity relationship with spectroscopy Universiteit Gent

Ilke Muylaert, Pascal Van Der Voort
In order to design the next generation of catalysts, it is crucial that the insights of researchers in heterogeneous catalysis, materials design and spectroscopy are merged. Since the scientific community started to realize that the molecular pattern of a catalyst at room temperature and in vacuum does by no means reflect the actual structure of the catalytic species under working conditions, new spectroscopic techniques have been developed to ...

Antiplasmodial Activity, Cytotoxicity and Structure-Activity Relationship Study of Cyclopeptide Alkaloids Vrije Universiteit Brussel Universiteit Antwerpen

Emmy Tuenter, Karen Segers, Kyo Bin Kang, Johan Viaene, Sang Hyun Sung, Paul Cos, Louis Maes, Yvan Vander Heyden, Luc Pieters

Cyclopeptide alkaloids are polyamidic, macrocyclic compounds, containing a 13-, 14-, or 15-membered ring. The ring system consists of a hydroxystyrylamine moiety, an amino acid, and a β-hydroxy amino acid; attached to the ring is a side chain, comprised of one or two more amino acid moieties. In vitro antiplasmodial activity was shown before for several compounds belonging to this class, and in this paper the antiplasmodial and cytotoxic ...

Synthesis and structure-activity relationship of nitrile-based cruzain inhibitors incorporating a trifluoroethylamine-based P2 amide replacement Universiteit Antwerpen

Juliana C. Gomes, Lorenzo Cianni, Jean Ribeiro, Fernanda Reis dos Rocho, Samelyn da Costa Martins Silva, Pedro Henrique Jatai Batista, Carolina Borsoi Moraes, Caio Haddad Franco, Lucio H. G. Freitas-Junior, Peter W. Kenny, et al.
The structure-activity relationship for nitrile-based cruzain inhibitors incorporating a P2 amide replacement based on trifluoroethylamine was explored by deconstruction of a published series of inhibitors. It was demonstrated that the P3 biphenyl substituent present in the published inhibitor structures could be truncated to phenyl with only a small loss of affinity. The effects of inverting the configuration of the P2 amide replacement and ...

Clotrimazole-Based Modulators of the TRPM3 Ion Channel Reveal Narrow Structure-Activity Relationship KU Leuven Vlaams Instituut voor Biotechnologie

Sara Kerselaers, Thomas Voets, Joris Vriens, Steven Verhelst
TRPM3 is an ion channel that is highly expressed in nociceptive neurons and plays a key role in pain perception. In the presence of the endogenous TRPM3 ligand, pregnenolone sulfate (PS), the antifungal compound clotrimazole (Clt) augments Ca2+ signaling and opens a non-canonical pore, permeable to Na+, which aggravates TRPM3-induced pain. To date, little is known about structural features that govern the Clt modulatory effect of TRPM3. Here, we ...

Structure-activity relationship exploration of 3’-deoxy-7-deazapurine nucleoside analogues as anti-Trypanosoma brucei agents Universiteit Gent Universiteit Antwerpen

Fabian Hulpia, Gustavo Daniel Campagnaro, Khalid J. Alzahrani, Ibrahim A. Alfayez, Marzuq A. Ungogo, Dorien Mabille, Louis Maes, Harry P. de Koning, Guy Caljon, Serge Van Calenbergh, et al.
Human African trypanosomiasis is a neglected tropical disease caused by Trypanosoma brucei parasites. These protists are unable to produce the purine ring, making them vulnerable to the effects of purine nucleoside analogues. Starting from 3'-deoxytubercidin (5), a lead compound with activity against central-nervous-stage human African trypanosomiasis, we investigate the structure-activity relationships of the purine and ribofuranose rings. The ...