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Target identification for repurposed drugs active against SARS-CoV-2 via high-throughput inverse docking
(Springer, 2021-11)
Screening already approved drugs for activity against a novel pathogen can be an important part of global rapid-response strategies in pandemics. Such high-throughput repurposing screens have already identifed several ...
Microspheres/Custard Apples Copper (II) Chelate Polymer: Characterization, Docking, Antioxidant and Antibacterial Assay
(Wiley, 2019-05)
In the present study we have reported fabrication and structural determination of 3D microspheres/custard-apples shaped mesoporous CuII chelate polymer (CP) from a 1D chelating ligand for enhanced an antioxidant and ...
In silico Drug Repurposing for COVID-19: Targeting SARS-CoV-2 Proteins through Docking and Quantum Mechanical Scoring
(American Chemical Society, 2020-04)
In December 2019, an infectious disease caused by the coronavirus SARS-CoV-2 appeared in Wuhan, China. This disease (COVID-19) spread rapidly worldwide, and on March 2020 was declared a pandemic by the World Health ...
The role of counterion valence and size in GAAA tetraloop-receptor docking/undocking kinetics
(Academic Press Ltd - Elsevier Science Ltd, 2012-10)
For RNA to fold into compact, ordered structures, it must overcome electrostatic repulsion between negatively charged phosphate groups by counterion recruitment. A physical understanding of the counterion-assisted folding ...
Curcumin conjugates of non‐steroidal anti‐inflammatory drugs: Synthesis, structures, anti‐proliferative assays, computational docking, and inflammatory response
(Wiley-VCH Verlag, 2020-08)
In an effort to combine the anti-proliferative effect of CUR-BF2 and CUR compounds with anti-inflammatory benefits of non-steroidal anti-inflammatory drugs (NSAIDs), a library of the bis- and mono-NSAID/CUR-BF2 and NSAID/CUR ...
Suspended Sediment Circulation in semiclosed docks, Puerto Galvan, Argentina
(International Association of Dredging Companies, 2001-06)
Paste one version of a text here.The circulation pattern of two docks at Puerto Galván (Bahía Blanca Estuary, Argentina) have been studied in relation to dredging operations. Even though both docks have different designs, ...
Correlation between initial biodegradability determined by docking studies and structure of alkylbenzene sulfonates: A new tool for intelligent design of environmentally friendly anionic surfactants
(Elsevier, 2020-08)
Gray water constitutes an important fraction of total wastewater. Some of the most problematic compounds in gray water are the anionic surfactants used as an ingredient for domestic and industrial soaps and detergents. The ...
Synthesis and characterization of novel copper(II)-sunitinib complex: Molecular docking, DFT studies, Hirshfeld analysis and cytotoxicity studies
(MDPI, 2021-12)
The main goal of this work was to report the synthesis, characterization, and cytotoxicity study of a novel copper(II)-sunitinib complex, CuSun. It has been synthesized and characterized in solid state and in solution by ...
In silico Drug Repurposing for COVID-19: Targeting SARS-CoV-2 Proteins through Docking and Consensus Ranking
(Wiley-VCH Verlag, 2021-07-28)
In December 2019, an infectious disease caused by the coronavirus SARS-CoV-2 appeared in Wuhan, China. This disease (COVID-19) spread rapidly worldwide, and on March 2020 was declared a pandemic by the World Health ...
Spectroscopic characterization and docking studies of ZnO nanoparticle modified with BSA
(Elsevier Science, 2017-08)
Nanoparticles (NP) into a biological environment are an interesting topic for diagnosis and therapy in applications for medicine or environment and the knowledge about this interaction is important from the perspective of ...