DYRK1A inhibitors as potential therapeutics for β-cell regeneration for diabetes

K Kumar, C Suebsuwong, P Wang… - Journal of Medicinal …, 2021 - ACS Publications
According to the World Health Organization (WHO), 422 million people are suffering from
diabetes worldwide. Current diabetes therapies are focused on optimizing blood glucose …

An updated review on developing small molecule kinase inhibitors using computer-aided drug design approaches

L Li, S Liu, B Wang, F Liu, S Xu, P Li… - International Journal of …, 2023 - mdpi.com
Small molecule kinase inhibitors (SMKIs) are of heightened interest in the field of drug
research and development. There are 79 (as of July 2023) small molecule kinase inhibitors …

Biasing AlphaFold2 to predict GPCRs and kinases with user-defined functional or structural properties

D Sala, PW Hildebrand, J Meiler - Frontiers in Molecular Biosciences, 2023 - frontiersin.org
Determining the three-dimensional structure of proteins in their native functional states has
been a longstanding challenge in structural biology. While integrative structural biology has …

A comprehensive exploration of the druggable conformational space of protein kinases using AI-predicted structures

NB Herrington, YC Li, D Stein, G Pandey… - PLOS Computational …, 2024 - journals.plos.org
Protein kinase function and interactions with drugs are controlled in part by the movement of
the DFG and ɑC-Helix motifs that are related to the catalytic activity of the kinase. Small …

Redefining the protein kinase conformational space with machine learning

PMU Ung, R Rahman, A Schlessinger - Cell chemical biology, 2018 - cell.com
Protein kinases are dynamic, adopting different conformational states that are critical for their
catalytic activity. We assess a range of structural features derived from the conserved αC …

Targeting receptor kinases in colorectal cancer

M García-Aranda, M Redondo - Cancers, 2019 - mdpi.com
Colorectal cancer is the third most common malignancy in men and the second most
common cancer in women. Despite the success of screening programs and the …

Structure-based virtual screening approaches in kinase-directed drug discovery

D Bajusz, GG Ferenczy… - Current topics in medicinal …, 2017 - ingentaconnect.com
Protein kinases are one of the most targeted protein families in current drug discovery
pipelines. They are implicated in many oncological, inflammatory, CNS-related and other …

An IRAK1–PIN1 signalling axis drives intrinsic tumour resistance to radiation therapy

PH Liu, RB Shah, Y Li, A Arora, PMU Ung… - Nature cell …, 2019 - nature.com
Drug-based strategies to overcome tumour resistance to radiotherapy (R-RT) remain limited
by the single-agent toxicity of traditional radiosensitizers (for example, platinums) and a lack …

Ligand discovery for the alanine-serine-cysteine transporter (ASCT2, SLC1A5) from homology modeling and virtual screening

C Colas, C Grewer, A Gameiro, T Albers, K Singh… - Biophysical …, 2015 - cell.com
Polysaccharide lyases (PLs) are enzymes that our commonly used by microorganisms to
degrade polyuronides. These enzymes are produced by bacteria to aid in reducing the high …

[HTML][HTML] Optical tweezers for drug discovery

MTJ Halma, JA Tuszynski, GJL Wuite - Drug Discovery Today, 2023 - Elsevier
Highlights•Studying biomolecular folding with optical tweezers grants high dynamic
range.•Combining optical tweezers with molecular dynamics simulation enables accurate …