Past, present, and future perspectives on computer-aided drug design methodologies
The application of computational approaches in drug discovery has been consolidated in
the last decades. These families of techniques are usually grouped under the common …
the last decades. These families of techniques are usually grouped under the common …
1, 2, 4-Amino-triazine derivatives as pyruvate dehydrogenase kinase inhibitors: Synthesis and pharmacological evaluation
C Pecoraro, M De Franco, D Carbone… - European Journal of …, 2023 - Elsevier
Among the different hallmarks of cancer, deregulation of cellular metabolism turned out to be
an essential mechanism in promoting cancer resistance and progression. The pyruvate …
an essential mechanism in promoting cancer resistance and progression. The pyruvate …
Discovery of the 3-amino-1, 2, 4-triazine-based library as selective PDK1 inhibitors with therapeutic potential in highly aggressive pancreatic ductal adenocarcinoma
D Carbone, M De Franco, C Pecoraro… - International Journal of …, 2023 - mdpi.com
Pyruvate dehydrogenase kinases (PDKs) are serine/threonine kinases, that are directly
involved in altered cancer cell metabolism, resulting in cancer aggressiveness and …
involved in altered cancer cell metabolism, resulting in cancer aggressiveness and …
Computational strategies to identify new drug candidates against neuroinflammation
Increasing application of computational approaches in these last decades has deeply
modified the process of discovery and commercialization of new therapeutic entities. This is …
modified the process of discovery and commercialization of new therapeutic entities. This is …
Structural manipulations of marine natural products inspire a new library of 3-amino-1, 2, 4-triazine PDK inhibitors endowed with antitumor activity in pancreatic ductal …
D Carbone, M De Franco, C Pecoraro, D Bassani… - Marine Drugs, 2023 - mdpi.com
Pancreatic ductal adenocarcinoma (PDAC) is one of the main aggressive types of cancer,
characterized by late prognosis and drug resistance. Among the main factors sustaining …
characterized by late prognosis and drug resistance. Among the main factors sustaining …
Federated learning in computational toxicology: an industrial perspective on the Effiris Hackathon
In silico approaches have acquired a towering role in pharmaceutical research and
development, allowing laboratories all around the world to design, create, and optimize …
development, allowing laboratories all around the world to design, create, and optimize …
Investigating RNA–protein recognition mechanisms through supervised molecular dynamics (SuMD) simulations
Ribonucleic acid (RNA) plays a key regulatory role within the cell, cooperating with proteins
to control the genome expression and several biological processes. Due to its characteristic …
to control the genome expression and several biological processes. Due to its characteristic …
Molecular modeling unveils the effective interaction of B-RAF inhibitors with rare B-RAF insertion variants
MC Scaini, L Piccin, D Bassani, A Scapinello… - International Journal of …, 2023 - mdpi.com
The Food and Drug Administration (FDA) has approved MAPK inhibitors as a treatment for
melanoma patients carrying a mutation in codon V600 of the BRAF gene exclusively …
melanoma patients carrying a mutation in codon V600 of the BRAF gene exclusively …
“Dual Anta-Inhibitors” of the A2A Adenosine Receptor and Casein Kinase CK1delta: Synthesis, Biological Evaluation, and Molecular Modeling Studies
A Spinaci, M Buccioni, D Catarzi, C Cui, V Colotta… - Pharmaceuticals, 2023 - mdpi.com
Based on a screening of a chemical library of A2A adenosine receptor (AR) antagonists, a
series of di-and tri-substituted adenine derivatives were synthesized and tested for their …
series of di-and tri-substituted adenine derivatives were synthesized and tested for their …
[PDF][PDF] A2A adenosine receptor agonists, antagonists, inverse agonists and partial agonists
Abstract The Gs-coupled A2A adenosine receptor (A2AAR) has been explored extensively
as a pharmaceutical target, which has led to numerous clinical trials. However, only one …
as a pharmaceutical target, which has led to numerous clinical trials. However, only one …