Fragmenting the S100B-p53 Interaction: Combined Virtual/Biophysical Screening Approaches to Identify Ligands

ChemMedChem ◽  
2010 ◽  
Vol 5 (3) ◽  
pp. 428-435 ◽  
Author(s):  
Mariangela Agamennone ◽  
Lucia Cesari ◽  
Daniela Lalli ◽  
Elisa Turlizzi ◽  
Rebecca Del Conte ◽  
...  
Keyword(s):  
Screening Approaches

Discovery of New AKT1 Inhibitors by Combination of In silico Structure Based Virtual Screening Approaches and Biological Evaluations

2019 ◽  
Author(s):  
Filip Fratev ◽  
Denisse A. Gutierrez ◽  
Renato J. Aguilera ◽  
suman sirimulla
Keyword(s):  
Virtual Screening ◽  
Success Rate ◽  
Protein Interactions ◽  
In Silico ◽  
Biological Data ◽  
In Vitro Binding ◽  
Vitro Binding ◽  
Screening Protocol ◽  
Screening Approaches

AKT1 is emerging as a useful target for treating cancer. Herein, we discovered a new set of ligands that inhibit the AKT1, as shown by in vitro binding and cell line studies, using a newly designed virtual screening protocol that combines structure-based pharmacophore and docking screens. Taking together with the biological data, the combination of structure based pharamcophore and docking methods demonstrated reasonable success rate in identifying new inhibitors (60-70%) proving the success of aforementioned approach. A detail analysis of the ligand-protein interactions was performed explaining observed activities.<br>

Progress and Challenges in Laboratory-Based Diagnostic and Screening Approaches for Aneuploidy Detection during Pregnancy

2021 ◽  
pp. 247263032110217
Author(s):  
Lindsay Schneider ◽  
Anubhav Tripathi
Keyword(s):  
Sample Collection ◽  
Aneuploidy Screening ◽  
Preimplantation Genetic Testing ◽  
Cellular Division ◽  
Vitro Fertilization ◽  
Genetic Abnormalities ◽  
The Social ◽  
Diagnostic Technologies ◽  
Screening Approaches

Aneuploidy is caused by problems during cellular division and segregation errors during meiosis that lead to an abnormal number of chromosomes and initiate significant genetic abnormalities during pregnancy or the loss of a fetus due to miscarriage. Screening and diagnostic technologies have been developed to detect this genetic condition and provide parents with critical information about their unborn child. In this review, we highlight the complexities of aneuploidy as a disease as well as multiple technological advancements in testing that help to identify aneuploidy at various time points throughout pregnancy. We focus on aneuploidy diagnosis during preimplantation genetic testing that is performed during in vitro fertilization as well as prenatal screening and diagnosis during pregnancy. This review focuses on DNA-based analysis and laboratory techniques for aneuploidy detection through reviewing molecular- and engineering-based technical advancements. We also present key challenges in aneuploidy detection during pregnancy, including sample collection, mosaic embryos, economic factors, and the social implications of this testing. The goal of this review is to synthesize broad information about aneuploidy screening and diagnostic sample collection and analysis during pregnancy and discuss major challenges the field is still facing despite decades of advancements.

scholarly journals Multiple screening approaches reveal HDAC6 as a novel regulator of glycolytic metabolism in triple-negative breast cancer

2021 ◽  
Vol 7 (3) ◽  
pp. eabc4897
Author(s):  
Catríona M. Dowling ◽  
Kate E. R. Hollinshead ◽  
Alessandra Di Grande ◽  
Justin Pritchard ◽  
Hua Zhang ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Triple Negative Breast Cancer ◽  
Histone Deacetylase Inhibitors ◽  
Triple Negative ◽  
Mitochondrial Apoptosis ◽  
Glycolytic Metabolism ◽  
Set Up ◽  
Screening Approaches

Triple-negative breast cancer (TNBC) is a subtype of breast cancer without a targeted form of therapy. Unfortunately, up to 70% of patients with TNBC develop resistance to treatment. A known contributor to chemoresistance is dysfunctional mitochondrial apoptosis signaling. We set up a phenotypic small-molecule screen to reveal vulnerabilities in TNBC cells that were independent of mitochondrial apoptosis. Using a functional genetic approach, we identified that a “hit” compound, BAS-2, had a potentially similar mechanism of action to histone deacetylase inhibitors (HDAC). An in vitro HDAC inhibitor assay confirmed that the compound selectively inhibited HDAC6. Using state-of-the-art acetylome mass spectrometry, we identified glycolytic substrates of HDAC6 in TNBC cells. We confirmed that inhibition or knockout of HDAC6 reduced glycolytic metabolism both in vitro and in vivo. Through a series of unbiased screening approaches, we have identified a previously unidentified role for HDAC6 in regulating glycolytic metabolism.

Identification of novel potential cyclooxygenase-2 inhibitors using ligand- and structure-based virtual screening approaches

2021 ◽  
pp. 1-23
Author(s):  
Josiane V. Cruz ◽  
Silvana Giuliatti ◽  
Levy B. Alves ◽  
Raí C. Silva ◽  
Elenilze F. B. Ferreira ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Cyclooxygenase 2 ◽  
Cyclooxygenase 2 Inhibitors ◽  
Screening Approaches

Virtual screening approaches for the identification of non-lipid autotaxin inhibitors

2008 ◽  
Vol 16 (4) ◽  
pp. 1784-1795 ◽  
Author(s):  
Abby L. Parrill ◽  
Uniqua Echols ◽  
Tran Nguyen ◽  
Truc-Chi T. Pham ◽  
Adrienne Hoeglund ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Screening Approaches

Insilico studies on anthrax lethal factor inhibitors: Pharmacophore modeling and virtual screening approaches towards designing of novel inhibitors for a killer

2010 ◽  
Vol 29 (2) ◽  
pp. 256-265 ◽  
Author(s):  
Jyoti Roy ◽  
Uday Chandra Kumar ◽  
Pavan Kumar Machiraju ◽  
Ravi Kumar Muttineni ◽  
Suneel Kumar B.V.S ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Lethal Factor ◽  
Pharmacophore Modeling ◽  
Anthrax Lethal Factor ◽  
Screening Approaches
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