A novel approach to study multi-domain motions in JAK1's activation mechanism based on energy landscape
S Sun, G Rodriguez, G Zhao, JE Sanchez… - Briefings in …, 2024 - academic.oup.com
Abstract The family of Janus Kinases (JAKs) associated with the JAK–signal transducers
and activators of transcription signaling pathway plays a vital role in the regulation of various …
and activators of transcription signaling pathway plays a vital role in the regulation of various …
Insights into the binding recognition and susceptibility of tofacitinib toward janus kinases
Janus kinases (JAKs) are enzymes involved in signaling pathways that affect hematopoiesis
and immune cell functions. JAK1, JAK2, and JAK3 play different roles in numerous diseases …
and immune cell functions. JAK1, JAK2, and JAK3 play different roles in numerous diseases …
In silico molecular modelling of selected natural ligands and their binding features with estrogen receptor alpha
VL Maruthanila, R Elancheran, NK Roy… - … computer-aided drug …, 2019 - ingentaconnect.com
Background: Breast cancer is one of the most common cancers diagnosed among women. It
is now recognized that two receptors mediate estrogen action and the presence of estrogen …
is now recognized that two receptors mediate estrogen action and the presence of estrogen …
[HTML][HTML] 3D-QSAR, docking, molecular dynamics simulation and free energy calculation studies of some pyrimidine derivatives as novel JAK3 inhibitors
A Balupuri, PK Balasubramanian, SJ Cho - Arabian Journal of Chemistry, 2020 - Elsevier
Abstract Janus kinase 3 (JAK3) is a promising drug target for the treatment of inflammatory
diseases, autoimmune disorders, organ transplant rejection and various cancers. In the …
diseases, autoimmune disorders, organ transplant rejection and various cancers. In the …
Finding inhibitors and deciphering inhibitor-induced conformational plasticity in the Janus kinase via multiscale simulations
MF Sk, P Kar - SAR and QSAR in Environmental Research, 2022 - Taylor & Francis
The Janus kinase (JAK) is a master regulator of the JAK/STAT pathway. Dysregulation of this
signalling cascade causes neuroinflammation and autoimmune disorders. Therefore, JAKs …
signalling cascade causes neuroinflammation and autoimmune disorders. Therefore, JAKs …
Liquiritin: A natural flavonoid with potential cardiovascular protection
L Zhou, J Peng, P Zhou - Italian Journal of Food Science, 2024 - itjfs.com
Liquiritin is a flavonoid glycoside extracted from traditional Chinese medicine, Radix et
Rhizoma Glycyrrhizae. The provide evidence has found that liquiritin has been found to be …
Rhizoma Glycyrrhizae. The provide evidence has found that liquiritin has been found to be …
Construction of quantitative structure activity relationship (QSAR) Models to predict potency of structurally diversed janus kinase 2 inhibitors
Janus kinase 2 (JAK2) inhibitors represent a promising therapeutic class of anticancer
agents against many myeloproliferative disorders. Bioactivity data on pIC 50 of 2229 JAK2 …
agents against many myeloproliferative disorders. Bioactivity data on pIC 50 of 2229 JAK2 …
[HTML][HTML] Classification of JAK1 inhibitors and SAR research by machine learning methods
Z Yang, Y Tian, Y Kong, Y Zhu, A Yan - Artificial Intelligence in the Life …, 2022 - Elsevier
Abstract Janus kinase 1 (JAK1) is a key regulator of gene transcription, inhibition of JAK1 is
an intervention for many diseases including rheumatoid arthritis and Crohn's disease. In this …
an intervention for many diseases including rheumatoid arthritis and Crohn's disease. In this …
Molecular modeling-driven approach for identification of Janus kinase 1 inhibitors through 3D-QSAR, docking and molecular dynamics simulations
R Itteboina, S Ballu, SK Sivan… - Journal of Receptors and …, 2017 - Taylor & Francis
Abstract Janus kinase 1 (JAK 1) belongs to the JAK family of intracellular nonreceptor
tyrosine kinase. JAK-signal transducer and activator of transcription (JAK-STAT) pathway …
tyrosine kinase. JAK-signal transducer and activator of transcription (JAK-STAT) pathway …
The role of LasR active site amino acids in the interaction with the Acyl Homoserine Lactones (AHLs) analogues: A computational study
MA Monterrosa, JF Galindo, JV Lorduy… - Journal of Molecular …, 2019 - Elsevier
The present work combines molecular docking calculations, 3D-QSAR, molecular dynamics
simulations and free binding energy calculations (MM/PBSA and MM/GBSA) in a set of 28 …
simulations and free binding energy calculations (MM/PBSA and MM/GBSA) in a set of 28 …