Application of MM-PBSA methods in virtual screening

G Poli, C Granchi, F Rizzolio, T Tuccinardi - Molecules, 2020 - mdpi.com
Computer-aided drug design techniques are today largely applied in medicinal chemistry. In
particular, receptor-based virtual screening (VS) studies, in which molecular docking …

The nicotinic acetylcholine receptor and its pentameric homologs: toward an allosteric mechanism of signal transduction at the atomic level

M Cecchini, PJ Corringer… - Annual Review of …, 2024 - annualreviews.org
The nicotinic acetylcholine receptor has served, since its biochemical identification in the
1970s, as a model of an allosteric ligand-gated ion channel mediating signal transition at the …

A potential interaction between the SARS-CoV-2 spike protein and nicotinic acetylcholine receptors

ASF Oliveira, AA Ibarra, I Bermudez, L Casalino… - Biophysical journal, 2021 - cell.com
Changeux et al.(Changeux et al. CR Biol. 343: 33–39.) recently suggested that the SARS-
CoV-2 spike protein may interact with nicotinic acetylcholine receptors (nAChRs) and that …

[HTML][HTML] Simulations support the interaction of the SARS-CoV-2 spike protein with nicotinic acetylcholine receptors

ASF Oliveira, AA Ibarra, I Bermudez, L Casalino… - BioRxiv, 2020 - ncbi.nlm.nih.gov
Changeux et al. recently suggested that the SARS-CoV-2 spike (S) protein may interact with
nicotinic acetylcholine receptors (nAChRs). Such interactions may be involved in pathology …

Mechanistic insights into the antibiofilm mode of action of ellagic acid

A Ratti, EMA Fassi, F Forlani, M Mori, F Villa… - Pharmaceutics, 2023 - mdpi.com
Bacterial biofilm is a major contributor to the persistence of infection and the limited efficacy
of antibiotics. Antibiofilm molecules that interfere with the biofilm lifestyle offer a valuable tool …

Design, synthesis, and electrophysiological evaluation of NS6740 derivatives: Exploration of the structure-activity relationship for alpha7 nicotinic acetylcholine …

MC Pismataro, NA Horenstein, C Stokes… - European journal of …, 2020 - Elsevier
The α7 nicotinic acetylcholine receptor (nAChR) silent agonists, able to induce receptor
desensitization and promote the α7 metabotropic function, are emerging as new promising …

Biological characterization of computationally designed analogs of peptide TVFTSWEEYLDWV (Pep2-8) with increased PCSK9 antagonistic activity

C Lammi, J Sgrignani, A Arnoldi, G Grazioso - Scientific reports, 2019 - nature.com
The inhibition of the PCSK9/LDLR protein-protein interaction (PPI) is a promising strategy for
developing new hypocholesterolemic agents. Recently, new antibodies have been …

Systematic development of peptide inhibitors targeting the CXCL12/HMGB1 interaction

J Sgrignani, V Cecchinato, EMA Fassi… - Journal of medicinal …, 2021 - ACS Publications
During inflammatory reactions, the production and release of chemotactic factors guide the
recruitment of selective leukocyte subpopulations. The alarmin HMGB1 and the chemokine …

Design, Synthesis, and Pharmacological Characterization of Novel Spirocyclic Quinuclidinyl‐Δ2‐Isoxazoline Derivatives as Potent and Selective Agonists of α7 …

C Dallanoce, P Magrone, C Matera, F Frigerio… - …, 2011 - Wiley Online Library
A set of racemic spirocyclic quinuclidinyl‐Δ2‐isoxazoline derivatives was synthesized using
a 1, 3‐dipolar cycloaddition‐based approach. Target compounds were assayed for binding …

ICH3, a selective alpha7 nicotinic acetylcholine receptor agonist, modulates adipocyte inflammation associated with obesity

G Scabia, R Cancello, C Dallanoce, S Berger… - Journal of …, 2020 - Springer
Purpose The alpha7 nicotinic acetylcholine receptor (α7nAChR), involved in the modulation
of inflammation and insulin sensitivity, is downregulated in white adipose tissue (WAT) of …