[HTML][HTML] 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 …
[HTML][HTML] Lessons learnt from COVID-19: computational strategies for facing present and future pandemics
Since its outbreak in December 2019, the COVID-19 pandemic has caused the death of
more than 6.5 million people around the world. The high transmissibility of its causative …
more than 6.5 million people around the world. The high transmissibility of its causative …
[HTML][HTML] Revolutionizing anti-cancer drug discovery against breast cancer and lung cancer by modification of natural genistein: an advanced computational and drug …
Breast and lung cancer are two of the most lethal forms of cancer, responsible for a
disproportionately high number of deaths worldwide. Both doctors and cancer patients …
disproportionately high number of deaths worldwide. Both doctors and cancer patients …
[HTML][HTML] Thermal titration molecular dynamics (TTMD): Not your usual post-docking refinement
Molecular docking is one of the most widely used computational approaches in the field of
rational drug design, thanks to its favorable balance between the rapidity of execution and …
rational drug design, thanks to its favorable balance between the rapidity of execution and …
[HTML][HTML] Structural manipulations of marine natural products inspire a new library of 3-amino-1, 2, 4-triazine PDK inhibitors endowed with antitumor activity in …
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 …
[HTML][HTML] Targeting the I7L Protease: A Rational Design for Anti-Monkeypox Drugs?
The latest monkeypox virus outbreak in 2022 showcased the potential threat of this viral
zoonosis to public health. The lack of specific treatments against this infection and the …
zoonosis to public health. The lack of specific treatments against this infection and the …
Cheminformatics-based identification of phosphorylated RET tyrosine kinase inhibitors for human cancer
Background Rearranged during transfection (RET), an oncogenic protein, is associated with
various cancers, including non-small-cell lung cancer (NSCLC), papillary thyroid cancer …
various cancers, including non-small-cell lung cancer (NSCLC), papillary thyroid cancer …
Toward α‐1, 3/4 fucosyltransferases targeted drug discovery: In silico uncovering of promising natural inhibitors of fucosyltransferase 6
JSL Magdaleno, RK Grewal… - Journal of Cellular …, 2023 - Wiley Online Library
Abstract Sialyl Lewis X (sLex) antigen is a fucosylated cell‐surface glycan that is normally
involved in cell‐cell interactions. The enhanced expression of sLex on cell surface glycans …
involved in cell‐cell interactions. The enhanced expression of sLex on cell surface glycans …
[HTML][HTML] Thermal titration molecular dynamics (TTMD): shedding light on the stability of RNA-small molecule complexes
Ribonucleic acids are gradually becoming relevant players among putative drug targets,
thanks to the increasing amount of structural data exploitable for the rational design of …
thanks to the increasing amount of structural data exploitable for the rational design of …
Lipid Trolling to Optimize A3 Adenosine Receptor-Positive Allosteric Modulators (PAMs)
A3 adenosine receptor (A3AR) positive allosteric modulators (PAMs)(2, 4-disubstituted-1 H-
imidazo [4, 5-c] quinolin-4-amines) allosterically increase the E max of A3AR agonists, but …
imidazo [4, 5-c] quinolin-4-amines) allosterically increase the E max of A3AR agonists, but …