Artificial intelligence technologies for COVID-19 de novo drug design
The recent covid crisis has provided important lessons for academia and industry regarding
digital reorganization. Among the fascinating lessons from these times is the huge potential …
digital reorganization. Among the fascinating lessons from these times is the huge potential …
Adipocyte fatty acid binding protein 4 (FABP4) inhibitors. An update from 2017 to early 2022
The fatty acid binding protein 4 (FABP4) is a protein predominantly expressed in
macrophages and adipose tissue, where it regulates fatty acids storage and lipolysis and is …
macrophages and adipose tissue, where it regulates fatty acids storage and lipolysis and is …
Putative inhibitors of SARS-CoV-2 main protease from a library of marine natural products: a virtual screening and molecular modeling study
The current emergency due to the worldwide spread of the COVID-19 caused by the new
severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a great concern for …
severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a great concern for …
Structural and Molecular Insight into Piperazine and Piperidine Derivatives as Histamine H3 and Sigma-1 Receptor Antagonists with Promising Antinociceptive …
K Szczepańska, S Podlewska, M Dichiara… - ACS chemical …, 2021 - ACS Publications
In an attempt to extend recent studies showing that some clinically evaluated histamine H3
receptor (H3R) antagonists possess nanomolar affinity at sigma-1 receptors (σ1R), we …
receptor (H3R) antagonists possess nanomolar affinity at sigma-1 receptors (σ1R), we …
Pseudo-dipeptide bearing α, α-difluoromethyl ketone moiety as electrophilic warhead with activity against coronaviruses
The synthesis of α-fluorinated methyl ketones has always been challenging. New methods
based on the homologation chemistry via nucleophilic halocarbenoid transfer, carried out …
based on the homologation chemistry via nucleophilic halocarbenoid transfer, carried out …
Targeting the SARS-CoV-2 HR1 with small molecules as inhibitors of the fusion process
The rapid and global propagation of the novel human coronavirus that causes severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2) has produced an immediate urgency to …
respiratory syndrome coronavirus 2 (SARS-CoV-2) has produced an immediate urgency to …
1, 2-Dibenzoylhydrazine as a multi-inhibitor compound: A morphological and docking study
In the framework of the multitarget inhibitor study, we report an in silico analysis of 1, 2-
dibenzoylhydrazine (DBH) with respect to three essential receptors such as the ecdysone …
dibenzoylhydrazine (DBH) with respect to three essential receptors such as the ecdysone …
An integrated pharmacophore/docking/3D-QSAR approach to screening a large library of products in search of future botulinum neurotoxin A inhibitors
D Gentile, G Floresta, V Patamia… - International journal of …, 2020 - mdpi.com
Botulinum toxins are neurotoxins produced by Clostridium botulinum. This toxin can be
lethal for humans as a cause of botulism; however, in small doses, the same toxin is used to …
lethal for humans as a cause of botulism; however, in small doses, the same toxin is used to …
Heparan sulfate and enoxaparin interact at the interface of the spike protein of HCoV-229E but not with HCoV-OC43
It is known that the spike protein of human coronaviruses can bind to a secondary receptor,
or coreceptor, to facilitate the virus entry. While HCoV-229E uses human aminopeptidase N …
or coreceptor, to facilitate the virus entry. While HCoV-229E uses human aminopeptidase N …
Nitric oxide photo-donor hybrids of ciprofloxacin and norfloxacin: A shift in activity from antimicrobial to anticancer agents
AN Fallica, C Barbaraci, E Amata… - Journal of Medicinal …, 2021 - ACS Publications
The potential anticancer effect of fluoroquinolone antibiotics has been recently unveiled and
related to their ability to interfere with DNA topoisomerase II. We herein envisioned the …
related to their ability to interfere with DNA topoisomerase II. We herein envisioned the …