Computational Evaluation of Azinane–Amide-Coupled Triazoles Enabled by an Alkali Metal Reagent as Anti-Enzymatic Agents
Sign Up to like & getrecommendations! Published in 2025 at "ACS Omega"
DOI: 10.1021/acsomega.5c06338
Abstract: A new electrophile was synthesized and merged with 1,2,4-triazole and piperidine to avail the aimed library of compounds, 10a i‑v and 10b i‑v . Various 4-(substituted)benzenesulfonyl chlorides (1 i‑v ) were treated with ethyl piperidin-4-carboxylate… read more here.
Keywords: inhibition; synthesized compounds; evaluation azinane; computational evaluation ... See more keywords
Computational evaluation and benchmark study of 342 crystallographic holo-structures of SARS-CoV-2 Mpro enzyme
Sign Up to like & getrecommendations! Published in 2024 at "Scientific Reports"
DOI: 10.1038/s41598-024-65228-5
Abstract: The coronavirus disease 19 pandemic, caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has led to a global health crisis with millions of confirmed cases and related deaths. The main protease (Mpro) of SARS-CoV-2… read more here.
Keywords: sars cov; benchmark study; evaluation benchmark; study 342 ... See more keywords
Computational evaluation of the oxidation of superoxide to molecular dioxygen mediated by NNNN-tetradentate copper complexes
Sign Up to like & getrecommendations! Published in 2024 at "RSC Advances"
DOI: 10.1039/d4ra07126c
Abstract: Free radicals such as superoxide are reactive species that, upon accumulation, lead to oxidative stress. The superoxide dismutase (SOD) enzyme mitigates this stress by converting superoxide into hydrogen peroxide and oxygen. However, the probable lack… read more here.
Keywords: evaluation oxidation; copper complexes; oxidative stress; copper ... See more keywords
A Computational Evaluation of Two Models of Retrieval Processes in Sentence Processing in Aphasia
Sign Up to like & getrecommendations! Published in 2021 at "Cognitive science"
DOI: 10.1111/cogs.12956
Abstract: Can sentence comprehension impairments in aphasia be explained by difficulties arising from dependency completion processes in parsing? Two distinct models of dependency completion difficulty are investigated, the Lewis and Vasishth (2005) activation-based model and the… read more here.
Keywords: computational evaluation; dependency completion; model; evaluation ... See more keywords
Computational Evaluation of Turbo- and Electric-Powered Simulators for Turbofan Wind Tunnel Test
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Aircraft"
DOI: 10.2514/1.c037626
Abstract: Experimental testing of aircraft configurations requires the use of representative engine units to simulate powered-on conditions. For ultra-high-bypass-ratio engines featuring tighter aircraft integration, the installation effects need to be carefully assessed. This paper presents a… read more here.
Keywords: powered simulator; evaluation turbo; electric powered; wind tunnel ... See more keywords
1,3-Dipolar cycloaddition of thiosemicarbazone and diarylnitrilimines: Design, synthesis, characterization, DFT studies, and computational evaluation
Sign Up to like & getrecommendations! Published in 2025 at "Arabian Journal of Chemistry"
DOI: 10.25259/ajc_219_2025
Abstract: We reported herein the design, synthesis, characterization, and computational evaluation of isophorone-linked 1,3,4-thiadiazole analogs as potential inhibitors of three promising cancer drug targets, viz. B-cell lymphoma 2 (BCL2), Caspase-3, and epidermal growth factor receptor (EGFR).… read more here.
Keywords: design synthesis; computational evaluation; synthesis characterization;
Computational Evaluation for Age-Dependent Material Nonlinear Behavior of Aortic Wall Tissue on Abdominal Aortic Aneurysms
Sign Up to like & getrecommendations! Published in 2018 at "Applied Sciences"
DOI: 10.3390/app9010101
Abstract: An abdominal aortic aneurysm is a localized expansion of the abdominal aorta with a diameter >3 cm or >50% larger than the normal diameter. In this study, the stretch and strength of the materials in… read more here.
Keywords: age; computational evaluation; material; evaluation age ... See more keywords
Bio-Computational Evaluation of Compounds of Bacopa Monnieri as a Potential Treatment for Schizophrenia
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27207050
Abstract: Schizophrenia is a horrible mental disorder characterized by distorted perceptions of reality. Investigations have not identified a single etiology for schizophrenia, and there are multiple hypotheses based on various aspects of the disease. There is… read more here.
Keywords: bio computational; bacopa monnieri; computational evaluation; schizophrenia ... See more keywords
A Computational Evaluation of the Steric and Electronic Contributions in Stereoselective Olefin Polymerization with Pyridylamido-Type Catalysts
Sign Up to like & getrecommendations! Published in 2023 at "Molecules"
DOI: 10.3390/molecules28093768
Abstract: A density functional theory (DFT) study combined with the steric maps of buried volume (%VBur) as molecular descriptors and an energy decomposition analysis through the ASM (activation strain model)–NEDA (natural energy decomposition analysis) approach were… read more here.
Keywords: evaluation steric; steric electronic; computational evaluation; pyridylamido type ... See more keywords
Computational Evaluation of ADMET Properties and Bioactive Score of Compounds from Encephalartos ferox
Sign Up to like & getrecommendations! Published in 2020 at "Polymer Journal"
DOI: 10.5530/pj.2020.12.187
Abstract: Infectious diseases continue to devastate the developing world by presenting high mortality and morbidity rates annually.1 Medicinal plants are the predominant sources of natural lead compounds used in drug discoveries and developments to combat the… read more here.
Keywords: score compounds; computational evaluation; admet properties; evaluation admet ... See more keywords