Library design and screening protocol for artificial metalloenzymes based on the biotin-streptavidin technology

2016 ◽  
Vol 11 (5) ◽  
pp. 835-852 ◽  
Author(s):  
Hendrik Mallin ◽  
Martina Hestericová ◽  
Raphael Reuter ◽  
Thomas R Ward
Keyword(s):  
Library Design ◽  
Screening Protocol ◽  
Artificial Metalloenzymes

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>

scholarly journals Strongyloidiasis in the COVID era: a warning for an implementation of the screening protocol

Infection ◽  
2021 ◽  
Author(s):  
Iacopo Vellere ◽  
Lucia Graziani ◽  
Marta Tilli ◽  
Antonia Mantella ◽  
Irene Campolmi ◽  
...  
Keyword(s):  
Screening Protocol

scholarly journals High-throughput computational-experimental screening protocol for the discovery of bimetallic catalysts

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Byung Chul Yeo ◽  
Hyunji Nam ◽  
Hyobin Nam ◽  
Min-Cheol Kim ◽  
Hong Woo Lee ◽  
...  
Keyword(s):  
High Throughput ◽  
Bimetallic Catalysts ◽  
High Throughput Screening ◽  
Direct Synthesis ◽  
Catalytic Performance ◽  
Platinum Group Metals ◽  
Pt Catalyst ◽  
Electronic Density ◽  
Bimetallic Alloy ◽  
Screening Protocol

AbstractTo accelerate the discovery of materials through computations and experiments, a well-established protocol closely bridging these methods is required. We introduce a high-throughput screening protocol for the discovery of bimetallic catalysts that replace palladium (Pd), where the similarities in the electronic density of states patterns were employed as a screening descriptor. Using first-principles calculations, we screened 4350 bimetallic alloy structures and proposed eight candidates expected to have catalytic performance comparable to that of Pd. Our experiments demonstrate that four bimetallic catalysts indeed exhibit catalytic properties comparable to those of Pd. Moreover, we discover a bimetallic (Ni-Pt) catalyst that has not yet been reported for H2O2 direct synthesis. In particular, Ni61Pt39 outperforms the prototypical Pd catalyst for the chemical reaction and exhibits a 9.5-fold enhancement in cost-normalized productivity. This protocol provides an opportunity for the catalyst discovery for the replacement or reduction in the use of the platinum-group metals.

scholarly journals 87. Utilization of Methicillin-Sensitive/Resistant Staphylococcus aureus Nares Screen to Decrease Vancomycin and Linezolid Use in Hospitalized Patients with Respiratory Infections

2020 ◽  
Vol 7 (Supplement_1) ◽  
pp. S60-S60
Author(s):  
Noor F Zaidan ◽  
Rachel S Britt ◽  
David Reynoso ◽  
R Scott Ferren
Keyword(s):  
Staphylococcus Aureus ◽  
Respiratory Infections ◽  
Intervention Group ◽  
Kidney Injury ◽  
Post Intervention ◽  
Gram Positive ◽  
Stewardship Program ◽  
Screening Protocol ◽  
The Impact ◽  
Post Intervention Group

Abstract Background Pharmacist-driven protocols for utilization of methicillin-resistant Staphylococcus aureus (MRSA) nares screenings have shown to decrease duration of empiric gram-positive therapy and rates of acute kidney injury (AKI) in patients with respiratory infections. This study evaluated the impact of a pharmacist-driven MRSA nares screening protocol on duration of vancomycin or linezolid therapy (DT) in respiratory infections. Methods Patients aged 18 years and older with a medication order of vancomycin or linezolid for respiratory indication(s) were included. The MRSA nares screening protocol went into effect in October 2019. The protocol allowed pharmacists to order an MRSA nares polymerase chain reaction (PCR) for included patients, while the Antimicrobial Stewardship Program (ASP) made therapeutic recommendations for de-escalation of empiric gram-positive coverage based on negative MRSA nares screenings, if clinically appropriate. Data for the pre-intervention group was collected retrospectively for the months of October 2018 to March 2019. The post-intervention group data was collected prospectively for the months of October 2019 to March 2020. Results Ninety-seven patients were evaluated within both the pre-intervention group (n = 50) and post-intervention group (n = 57). Outcomes for DT (38.2 hours vs. 30.9 hours, P = 0.601) and AKI (20% vs. 14%, P = 0.4105) were not different before and after protocol implementation. A subgroup analysis revealed a significant reduction in DT within the pre- and post-MRSA PCR groups (38.2 hours vs. 24.8 hours, P = 0.0065) when pharmacist recommendations for de-escalation were accepted. Conclusion A pharmacist-driven MRSA nares screening protocol did not affect the duration of gram-positive therapy for respiratory indications. However, there was a reduction in DT when pharmacist-driven recommendations were accepted. Disclosures All Authors: No reported disclosures

Engineering Artificial Metalloenzymes

2021 ◽  
pp. 177-205
Author(s):  
Kevin A. Harnden ◽  
Yajie Wang ◽  
Lam Vo ◽  
Huimin Zhao ◽  
Yi Lu
Keyword(s):  
Artificial Metalloenzymes
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