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Sökning: WFRF:(Majellaro Maria) > (2024) > Exploring Biginelli...

Exploring Biginelli-based scaffolds as A2B adenosine receptor antagonists : Unveiling novel structure-activity relationship trends, lead compounds, and potent colorectal anticancer agents

Prieto-Diaz, Ruben (författare)
Univ Santiago de Compostela, Ctr Singular Invest Quim Biol Mat Mol CiQUS, Santiago De Compostela 15782, Spain.;Univ Santiago de Compostela, Dept Quim Organ, Fac Farm, Santiago De Compostela 15782, Spain.
Fojo-Carballo, Hugo (författare)
Univ Santiago de Compostela, Ctr Singular Invest Quim Biol Mat Mol CiQUS, Santiago De Compostela 15782, Spain.;Univ Santiago de Compostela, Dept Quim Organ, Fac Farm, Santiago De Compostela 15782, Spain.
Majellaro, Maria (författare)
Univ Santiago de Compostela, Ctr Singular Invest Quim Biol Mat Mol CiQUS, Santiago De Compostela 15782, Spain.;Univ Santiago de Compostela, Dept Quim Organ, Fac Farm, Santiago De Compostela 15782, Spain.
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Tandaric, Tana (författare)
Uppsala universitet,Beräkningsbiologi och bioinformatik,Science for Life Laboratory, SciLifeLab
Azuaje, Jhonny (författare)
Univ Santiago de Compostela, Ctr Singular Invest Quim Biol Mat Mol CiQUS, Santiago De Compostela 15782, Spain.;Univ Santiago de Compostela, Dept Quim Organ, Fac Farm, Santiago De Compostela 15782, Spain.
Brea, Jose (författare)
Univ Santiago de Compostela, Ctr Singular Invest Quim Biol Mat Mol CiQUS, Santiago De Compostela 15782, Spain.;Univ Santiago de Compostela, Ctr Singular Invest Med Mol & Enfermedades Cron Ci, Santiago De Compostela 15782, Spain.;Univ Santiago de Compostela, Dept Farmacol Farm Tecnol Farmaceut, Fac Farm, Santiago De Compostela 15782, Spain.
Loza, Maria I. (författare)
Univ Santiago de Compostela, Ctr Singular Invest Med Mol & Enfermedades Cron Ci, Santiago De Compostela 15782, Spain.;Univ Santiago de Compostela, Dept Farmacol Farm Tecnol Farmaceut, Fac Farm, Santiago De Compostela 15782, Spain.
Barbazan, Jorge (författare)
Hosp Univ Santiago de Compostela SERGAS, Grp Oncol Med Traslac ONCOMET, Inst Invest Sanitaria Santiago de Compostela IDIS, Santiago De Compostela 15706, Idis, Spain.
Salort, Gloria (författare)
Univ Barcelona, Fac Med & Ciencias Salud, Dept Patol & Terapeut Expt, Unidad Farmacol,Inst Neurociencia, Lhospitalet De Llobregat 08907, Spain.;Inst Invest Biomed Bellvitge, Neurosci Program, Neuropharmacol & Pain Grp, IDIBELL, Lhospitalet De Llobregat 08907, Spain.;Univ Balear Isl, Inst Univ Invest Ciencies Salut IUNICS, Inst Invest Sanitaria Illes Balears IdISBa, Lab Neurofarmacol, Palma De Mallorca 07122, Spain.
Chotalia, Meera (författare)
Univ Santiago de Compostela, Ctr Singular Invest Quim Biol Mat Mol CiQUS, Santiago De Compostela 15782, Spain.;Univ Santiago de Compostela, Dept Quim Organ, Fac Farm, Santiago De Compostela 15782, Spain.
Rodriguez-Pampin, Ivan (författare)
Univ Santiago de Compostela, Ctr Singular Invest Quim Biol Mat Mol CiQUS, Santiago De Compostela 15782, Spain.;Univ Santiago de Compostela, Dept Quim Organ, Fac Farm, Santiago De Compostela 15782, Spain.
Mallo-Abreu, Ana (författare)
Univ Santiago de Compostela, Ctr Singular Invest Quim Biol Mat Mol CiQUS, Santiago De Compostela 15782, Spain.;Univ Santiago de Compostela, Dept Quim Organ, Fac Farm, Santiago De Compostela 15782, Spain.
Paleo, M. Rita (författare)
Univ Santiago de Compostela, Ctr Singular Invest Quim Biol Mat Mol CiQUS, Santiago De Compostela 15782, Spain.;Univ Santiago de Compostela, Dept Quim Organ, Fac Farm, Santiago De Compostela 15782, Spain.
Garcia-Mera, Xerardo (författare)
Univ Santiago de Compostela, Dept Quim Organ, Fac Farm, Santiago De Compostela 15782, Spain.
Ciruela, Francisco (författare)
Univ Barcelona, Fac Med & Ciencias Salud, Dept Patol & Terapeut Expt, Unidad Farmacol,Inst Neurociencia, Lhospitalet De Llobregat 08907, Spain.;Inst Invest Biomed Bellvitge, Neurosci Program, Neuropharmacol & Pain Grp, IDIBELL, Lhospitalet De Llobregat 08907, Spain.
Gutiérrez-de-Terán, Hugo (författare)
Uppsala universitet,Beräkningsbiologi och bioinformatik,Science for Life Laboratory, SciLifeLab
Sotelo, Eddy (författare)
Univ Santiago de Compostela, Ctr Singular Invest Quim Biol Mat Mol CiQUS, Santiago De Compostela 15782, Spain.;Univ Santiago de Compostela, Dept Quim Organ, Fac Farm, Santiago De Compostela 15782, Spain.
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Univ Santiago de Compostela, Ctr Singular Invest Quim Biol Mat Mol CiQUS, Santiago De Compostela 15782, Spain;Univ Santiago de Compostela, Dept Quim Organ, Fac Farm, Santiago De Compostela 15782, Spain. Beräkningsbiologi och bioinformatik (creator_code:org_t)
Elsevier, 2024
2024
Engelska.
Ingår i: Biomedicine and Pharmacotherapy. - : Elsevier. - 0753-3322 .- 1950-6007. ; 173
Relaterad länk:
https://doi.org/10.1...
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https://uu.diva-port... (primary) (Raw object)
https://urn.kb.se/re...
https://doi.org/10.1...
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  • Tidskriftsartikel (refereegranskat)
Abstract Ämnesord
Stäng  
  • Antagonists of the A2B adenosine receptor have recently emerged as targeted anticancer agents and immune checkpoint inhibitors within the realm of cancer immunotherapy. This study presents a comprehensive evaluation of novel Biginelli-assembled pyrimidine chemotypes, including mono-, bi-, and tricyclic derivatives, as A2BAR antagonists. We conducted a comprehensive examination of the adenosinergic profile (both binding and functional) of a large compound library consisting of 168 compounds. This approach unveiled original lead compounds and enabled the identification of novel structure-activity relationship (SAR) trends, which were supported by extensive computational studies, including quantum mechanical calculations and free energy perturbation (FEP) analysis. In total, 25 molecules showed attractive affinity (Ki < 100 nM) and outstanding selectivity for A2BAR. From these, five molecules corresponding to the new benzothiazole scaffold were below the Ki < 10 nM threshold, in addition to a novel dual A2A/A2B antagonist. The most potent compounds, and the dual antagonist, showed enantiospecific recognition in the A2BAR. Two A2BAR selective antagonists and the dual A2AAR/A2BAR antagonist reported in this study were assessed for their impact on colorectal cancer cell lines. The results revealed a significant and dose-dependent reduction in cell proliferation. Notably, the A2BAR antagonists exhibited remarkable specificity, as they did not impede the proliferation of non-tumoral cell lines. These findings support the efficacy and potential that A2BAR antagonists as valuable candidates for cancer therapy, but also that they can effectively complement strategies involving A2AAR antagonism in the context of immune checkpoint inhibition.

Ämnesord

MEDICIN OCH HÄLSOVETENSKAP  -- Medicinska och farmaceutiska grundvetenskaper -- Läkemedelskemi (hsv//swe)
MEDICAL AND HEALTH SCIENCES  -- Basic Medicine -- Medicinal Chemistry (hsv//eng)

Nyckelord

A2B adenosine receptor
Colorectal cancer
Biginelli reaction

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