Novel potential janus kinase inhibitors with therapeutic prospects in rheumatoid arthritis addressed by in silico studies
Rheumatoid arthritis (RA) is a debilitating autoimmune disorder with an inflammatory
condition targeting the joints that affects millions of patients worldwide. Several unmet needs …
condition targeting the joints that affects millions of patients worldwide. Several unmet needs …
[HTML][HTML] Structure-based virtual screening of influenza virus RNA polymerase inhibitors from natural compounds: Molecular dynamics simulation and MM-GBSA …
Z Jin, Y Wang, XF Yu, QQ Tan, SS Liang, T Li… - … biology and chemistry, 2020 - Elsevier
The resistances of matrix protein 2 (M2) protein inhibitors and neuraminidase inhibitors for
influenza virus have attracted much attention and there is an urgent need for new drug. The …
influenza virus have attracted much attention and there is an urgent need for new drug. The …
Identification of potent and selective JAK1 lead compounds through ligand-based drug design approaches
S Babu, SK Nagarajan, S Sathish, VS Negi… - Frontiers in …, 2022 - frontiersin.org
JAK1 plays a significant role in the intracellular signaling by interacting with cytokine
receptors in different types of cells and is linked to the pathogenesis of various cancers and …
receptors in different types of cells and is linked to the pathogenesis of various cancers and …
Design, Synthesis, and Biological Evaluation of Notopterol Derivatives as Triple Inhibitors of AChE/BACE1/GSK3β for the Treatment of Alzheimer's Disease
N Wang, W Liu, L Zhou, W Liu, X Liang, X Liu, Z Xu… - ACS …, 2022 - ACS Publications
The pathogenesis of Alzheimer's disease (AD) is very complex, and there are many
hypotheses. Therefore, the development of a multi-target-directed-ligand may be an effective …
hypotheses. Therefore, the development of a multi-target-directed-ligand may be an effective …
In vivo irreversible albumin-binding near-infrared dye conjugate as a naked-eye and fluorescence dual-mode imaging agent for lymph node tumor metastasis …
Tumor metastases account for about 90% of cancer-related death, among which lymphatic
metastases play a pivotal role. Therefore, high-efficiency sentinel lymph node (SLN) …
metastases play a pivotal role. Therefore, high-efficiency sentinel lymph node (SLN) …
In silico exploration of aryl sulfonamide analogs as voltage-gated sodium channel 1.7 inhibitors by using 3D-QSAR, molecular docking study, and molecular dynamics …
M Wang, Y Wang, D Kong, H Jiang, J Wang… - … Biology and Chemistry, 2018 - Elsevier
It has been demonstrated by human genetics that the voltage-gated sodium channel Nav1. 7
is currently a promising target for the treatment of pain. In this research, we performed …
is currently a promising target for the treatment of pain. In this research, we performed …
Structure-based virtual screening of natural compounds against wild and mutant (R1155K, A1156T and D1168A) NS3-4A protease of hepatitis C virus
M Samantaray, R Pattabiraman… - Journal of …, 2024 - Taylor & Francis
Abstract NS3-4A, a serine protease, is a primary target for drug development against
Hepatitis C Virus (HCV). However, the effectiveness of potent next-generation protease …
Hepatitis C Virus (HCV). However, the effectiveness of potent next-generation protease …
[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 …
Screening fructosamine-3-kinase (FN3K) inhibitors, a deglycating enzyme of oncogenic Nrf2: Human FN3K homology modelling, docking and molecular dynamics …
Fructosamine-3-kinase (FN3K) is involved in the deglycation of Nrf2, a significant regulator
of oxidative stress in cancer cells. However, the intricate functional aspects of FN3K and Nrf2 …
of oxidative stress in cancer cells. However, the intricate functional aspects of FN3K and Nrf2 …
In silico studies on p21-activated kinase 4 inhibitors: comprehensive application of 3D-QSAR analysis, molecular docking, molecular dynamics simulations, and MM …
Y Gao, H Wang, J Wang, M Cheng - Journal of Biomolecular …, 2020 - Taylor & Francis
Abstract P21-activated kinase 4 (PAK4) is a serine/threonine protein kinase, which is
associated with many cancer diseases, and thus being considered as a potential drug …
associated with many cancer diseases, and thus being considered as a potential drug …