Applications of density functional theory in COVID-19 drug modeling

N Ye, Z Yang, Y Liu - Drug Discovery Today, 2022 - Elsevier
The rapidly evolving Coronavirus 2019 (COVID-19) pandemic has led to millions of deaths
around the world, highlighting the pressing need to develop effective antiviral …

Methodology-centered review of molecular modeling, simulation, and prediction of SARS-CoV-2

K Gao, R Wang, J Chen, L Cheng, J Frishcosy… - Chemical …, 2022 - ACS Publications
Despite tremendous efforts in the past two years, our understanding of severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …

O, N-Heterocyclic germylenes as efficient catalysts for hydroboration and cyanosilylation of benzaldehyde

KV Arsenyeva, KI Pashanova, OY Trofimova… - New Journal of …, 2021 - pubs.rsc.org
New monomeric O, N-heterocyclic germylene AdAPGe (1) based on 4, 6-di-tert-butyl-N-
adamantyl-o-aminophenol is synthesized and structurally characterized. Germylene 1 in the …

[HTML][HTML] Silver and silver nanoparticles for the potential treatment of Covid-19: A review

PNJ Arjun, B Sankar, KV Shankar, NV Kulkarni… - Coatings, 2022 - mdpi.com
Highlights What are the main findings? Colloidal form of silver is biologically more reactive
than the ionic form. Silver nanoparticles (AgNPs) can strongly bind to the spikes of the SARS …

Polypropylene modified with Ag-based semiconductors as a potential material against SARS-CoV-2 and other pathogens

M Assis, LK Ribeiro, MO Gonçalves… - ACS Applied Polymer …, 2022 - ACS Publications
The worldwide outbreak of the coronavirus pandemic (COVID-19) and other emerging
infections are difficult and sometimes impossible to treat, making them one of the major …

Silver N‐heterocyclic carbene complexes bearing fluorinated benzyl group: Synthesis, characterization, crystal structure, computational studies, and inhibitory …

S Bal, Ö Demirci, B Şen, T Taşkın Tok… - Applied …, 2021 - Wiley Online Library
A series of the silver N‐heterocyclic carbene (NHC) complexes have been synthesized from
the reactions between benzimidazolium salts bearing fluorinated benzyl group and Ag2O …

[HTML][HTML] On the Inhibitability of Natural Products Isolated from Tetradium ruticarpum towards Tyrosine Phosphatase 1B (PTP1B) and α-Glucosidase (3W37): An In …

DC To, TQ Bui, NTA Nhung, QT Tran, TT Do, MH Tran… - Molecules, 2021 - mdpi.com
Folk experiences suggest natural products in Tetradium ruticarpum can be effective
inhibitors towards diabetes-related enzymes. The compounds were experimentally isolated …

New Ag (I) and Pd (II) complexes derived from symmetrical and asymmetrical NHC precursors: Synthesis, Characterization, Antibacterial activity, and Theoretical …

MZ Ghdhayeb, KJ Sabah, AW Salman… - Journal of Molecular …, 2021 - Elsevier
New symmetric and asymmetric imidazolium salts namely 1-methyl-3-(2, 5-dimethylphenyl)-
acetamideimidazolium chloride (2), 1-benzyl-3-(2, 5-dimethylphenyl)-acetamideimidazolium …

Picolyl and benzyl functionalized biphenyl NHC carbenes and their silver complexes: Sigma donating and antimicrobial properties

N Muniyappan, GR Advaya, E Sujitha… - Journal of Organometallic …, 2021 - Elsevier
Picolyl and benzyl linked biphenyl NHC ligands L 1 H 2 Br 2 to L 4 H 2 Br 2 (L1-L4) and their
silver-N-heterocyclic carbene complexes [AgL2] PF 6 (1),[AgL3] PF 6 (2), and [AgL4] PF 6 (3) …

Activity analysis of new N-heterocyclic carbenes and silver N-heterocyclic carbene molecules against novel coronavirus by UV-vis, fluorescence spectroscopy and …

E Üstün, N Özdemir, N Şahin - Journal of Coordination Chemistry, 2021 - Taylor & Francis
The biggest pandemic that this generation has experienced is still continuing. While
researchers concentrated on vaccine studies, development of treatment procedures and anti …