Computer-aided drug design of novel derivatives of 2-amino-7, 9-dihydro-8H-purin-8-one as potent Pan-Janus JAK3 inhibitors
Rheumatoid arthritis (RA) remains one of the most prevalent autoimmune diseases
worldwide. Janus kinase 3 (JAK3) is an essential enzyme for treating autoimmune diseases …
worldwide. Janus kinase 3 (JAK3) is an essential enzyme for treating autoimmune diseases …
[HTML][HTML] Structure-odor relationship in pyrazines and derivatives: A physicochemical study using 3D-QSPR, HQSPR, Monte Carlo, molecular docking, ADME-Tox and …
In this study, using both 2D-QSPR and 3D-QSPR approaches, to understand the structure-
odor relationship of 78 1–4-pyrazine odorant molecules and to use this knowledge for the …
odor relationship of 78 1–4-pyrazine odorant molecules and to use this knowledge for the …
[HTML][HTML] Computational assessment of the reactivity and pharmaceutical potential of novel triazole derivatives: an approach combining DFT calculations, molecular …
The worldwide prevalence of cancer and its increasing frequency make it a key research
area in drug discovery programs. The current research paper describes the development of …
area in drug discovery programs. The current research paper describes the development of …
Anxiolytic-like effect of daidzin possibly through GABAA receptor α2 and α3 subunits interaction pathway: In vivo and in silico studies
The soy plant-derived isoflavone daidzin (DZN) has diverse biological activities, including
neuroprotective (eg, memory-enhancing and antiepileptic) effects. This study emphasizes …
neuroprotective (eg, memory-enhancing and antiepileptic) effects. This study emphasizes …
Multi-combined QSAR, molecular docking, molecular dynamics simulation, and ADMET of Flavonoid derivatives as potent cholinesterase inhibitors
H Soufi, M Moussaoui, S Baammi… - Journal of …, 2024 - Taylor & Francis
In searching for a new and efficient therapeutic agent against Alzheimer's disease, a
Quantitative structure-activity relationship (QSAR) was derived for 45 Flavonoid derivatives …
Quantitative structure-activity relationship (QSAR) was derived for 45 Flavonoid derivatives …
Unleashing Nature's potential: a computational approach to discovering novel VEGFR-2 inhibitors from African natural compound using virtual screening, ADMET …
One of the characteristic features of cancer is angiogenesis, the process by which new,
aberrant blood vessels are formed from pre-existing blood vessels. The process of …
aberrant blood vessels are formed from pre-existing blood vessels. The process of …
Computational insights into rational design and virtual screening of pyrazolopyrimidine derivatives targeting Janus kinase 3 (JAK3)
The Janus kinase 3 (JAK3) family, particularly JAK3, is pivotal in initiating autoimmune
diseases such as rheumatoid arthritis. Recent advancements have focused on developing …
diseases such as rheumatoid arthritis. Recent advancements have focused on developing …
In silico computational drug discovery: a Monte Carlo approach for developing a novel JAK3 inhibitors
A Faris, I Cacciatore, IM Ibrahim… - Journal of …, 2024 - Taylor & Francis
Inhibition of Janus kinase 3 (JAK3), a member of the JAK family of tyrosine kinases, remains
an essential area of research for developing treatments for autoimmune diseases …
an essential area of research for developing treatments for autoimmune diseases …
Tangeretin exerts and modulates the anxiolytic effects of the GABAkine drugs diazepam and flumazenil in mice: Molecular interventions through animal behavior and …
The citrus peel flavonoid tangeretin (TAN) has diverse biological activities, including
antioxidant, anti-inflammatory, anti-tumor, hepatoprotective, and neuroprotective effects. This …
antioxidant, anti-inflammatory, anti-tumor, hepatoprotective, and neuroprotective effects. This …
Modified oxymatrine as novel therapeutic inhibitors against Monkeypox and Marburg virus through computational drug design approaches
MR Islam, S Biswas, U Amena… - Journal of Cellular …, 2024 - Wiley Online Library
Global impact of viral diseases specially Monkeypox (mpox) and Marburg virus,
emphasizing the urgent need for effective drug interventions. Oxymatrine is an alkaloid …
emphasizing the urgent need for effective drug interventions. Oxymatrine is an alkaloid …