Could SARS-CoV-2 spike protein be responsible for long-COVID syndrome?

TC Theoharides - Molecular Neurobiology, 2022 - Springer
SARS-CoV-2 infects cells via its spike protein binding to its surface receptor on target cells
and results in acute symptoms involving especially the lungs known as COVID-19. However …

[HTML][HTML] Allosteric binding sites of the SARS-CoV-2 main protease: potential targets for broad-spectrum anti-coronavirus agents

L Alzyoud, MA Ghattas, N Atatreh - Drug Design, Development and …, 2022 - ncbi.nlm.nih.gov
The current pandemic caused by the COVID-19 disease has reached everywhere in the
world and has affected every aspect of our lives. As of the current data, the World Health …

Promising SARS-CoV-2 main protease inhibitor ligand-binding modes evaluated using LB-PaCS-MD/FMO

K Hengphasatporn, R Harada, P Wilasluck… - Scientific Reports, 2022 - nature.com
Parallel cascade selection molecular dynamics-based ligand binding-path sampling (LB-
PaCS-MD) was combined with fragment molecular orbital (FMO) calculations to reveal the …

Commercially available flavonols are better SARS-CoV-2 inhibitors than isoflavone and flavones

OA Chaves, N Fintelman-Rodrigues, X Wang… - Viruses, 2022 - mdpi.com
Despite the fast development of vaccines, severe acute respiratory syndrome coronavirus 2
(SARS-CoV-2) is still circulating and generating variants of concern (VoC) that escape the …

Green and efficient one-pot three-component synthesis of novel drug-like furo [2, 3-d] pyrimidines as potential active site inhibitors and putative allosteric hotspots …

H Mousavi, B Zeynizadeh, M Rimaz - Bioorganic Chemistry, 2023 - Elsevier
In this paper, an environmentally benign, convenient, and efficient one-pot three-component
reaction has been developed for the regioselective synthesis of novel 5-aroyl (or …

Plant flavonoid inhibition of SARS-CoV-2 main protease and viral replication

L Lin, DY Chen, C Scartelli, H **e, G Merrill-Skoloff… - Iscience, 2023 - cell.com
Plant-based flavonoids have been evaluated as inhibitors of β-coronavirus replication and
as therapies for COVID-19 on the basis of their safety profile and widespread availability …

Quantitative in silico analysis of SARS-CoV-2 S-RBD omicron mutant transmissibility

T Hanai - Talanta, 2022 - Elsevier
Covid-19 variants transmissibility was quantitatively analyzed in silico to understand the
reaction mechanisms and to find the reaction inhibitors. Especially, SARS-CoV-2 omicron …

Design of potent inhibitors targeting the main protease of SARS-CoV-2 using QSAR modeling, molecular docking, and molecular dynamics simulations

M Oubahmane, I Hdoufane, C Delaite, A Sayede… - Pharmaceuticals, 2023 - mdpi.com
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection is a serious
global public health threat. The evolving strains of SARS-CoV-2 have reduced the …

Inhibitory Activity of Flavonoid Scaffolds on SARS-CoV-2 3CLpro: Insights from the Computational and Experimental Investigations

N Khamto, K Utama, P Boontawee… - Journal of Chemical …, 2024 - ACS Publications
The emergence of the COVID-19 situation has become a global issue due to the lack of
effective antiviral drugs for treatment. Flavonoids are a class of plant secondary metabolites …

Structure-Based Discovery of the SARS-CoV-2 Main Protease Noncovalent Inhibitors from Traditional Chinese Medicine

X **, M Zhang, B Fu, M Li, J Yang… - Journal of Chemical …, 2024 - ACS Publications
Traditional Chinese medicine (TCM) has been extensively employed for the treatment of
coronavirus disease 2019 (COVID-19) caused by severe acute respiratory syndrome …