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QSAR studies in the discovery of novel type-II diabetic therapies
Introduction: Type-II diabetes mellitus (T2DM) is a complex chronic disease that represents a
major therapeutic challenge. Despite extensive efforts in T2DM drug development, therapies …
major therapeutic challenge. Despite extensive efforts in T2DM drug development, therapies …
SAR and Computer‐Aided Drug Design Approaches in the Discovery of Peroxisome Proliferator‐Activated Receptor γ Activators: A Perspective
Activators of PPARγ, Troglitazone (TGZ), Rosiglitazone (RGZ), and Pioglitazone (PGZ) were
introduced for treatment of Type 2 diabetes, but TGZ and RGZ have been withdrawn from the …
introduced for treatment of Type 2 diabetes, but TGZ and RGZ have been withdrawn from the …
Discovery of new dual PPARγ-GPR40 agonists with robust antidiabetic activity: Design, synthesis and in combo drug evaluation
S Hidalgo-Figueroa, G Navarrete-Vázquez… - Biomedicine & …, 2017 - Elsevier
The design of compounds 1 and 2 was based on the similar scaffold of pharmacophoric
groups for PPARγ and GPR40 agonists. In order to find new compounds with improved …
groups for PPARγ and GPR40 agonists. In order to find new compounds with improved …
QSAR, structure-based pharmacophore modelling and biological evaluation of novel platelet ADP receptor (P2Y 12) antagonist
P2Y12 has a key role in platelet aggregation and thrombus formation via an ADP-induced
platelet activation mechanism. Recently, P2Y12 antagonists have become of great interest …
platelet activation mechanism. Recently, P2Y12 antagonists have become of great interest …
New features that improve the pharmacophore tools from Accelrys
J Sutter, J Li, A J. Maynard, A Goupil… - … computer-aided drug …, 2011 - benthamdirect.com
Generating a pharmacophore is often the first step towards understanding the interactions
between a receptor and a ligand and can be pivotal to a successful drug discovery project …
between a receptor and a ligand and can be pivotal to a successful drug discovery project …
Elaborate ligand-based modeling coupled with QSAR analysis and in silico screening reveal new potent acetylcholinesterase inhibitors
Inhibition of the enzyme acetylcholinesterase (AChE) has been shown to alleviate
neurodegenerative diseases prompting several attempts to discover and optimize new …
neurodegenerative diseases prompting several attempts to discover and optimize new …
The application of molecular modelling in the safety assessment of chemicals: A case study on ligand-dependent PPARγ dysregulation
The aim of this paper was to provide a proof of concept demonstrating that molecular
modelling methodologies can be employed as a part of an integrated strategy to support …
modelling methodologies can be employed as a part of an integrated strategy to support …
Discovery of novel Flt3 inhibitory chemotypes through extensive ligand-based and new structure-based pharmacophore modelling methods
Flt3 is an oncogenic kinase involved in different types of leukemia. It is most prominently
associated with acute myeloid leukemia (AML). Flt3-specific inhibitors have shown …
associated with acute myeloid leukemia (AML). Flt3-specific inhibitors have shown …
Molecular determinants of PPARγ partial agonism and related in silico/in vivo studies of natural saponins as potential type 2 diabetes modulators
M Al Sharif, P Alov, A Diukendjieva, V Vitcheva… - Food and chemical …, 2018 - Elsevier
The metabolic syndrome, which includes hypertension, type 2 diabetes (T2D) and obesity,
has reached an epidemic-like scale. Saponins and sapogenins are considered as valuable …
has reached an epidemic-like scale. Saponins and sapogenins are considered as valuable …
Griseofulvin derivatives: Synthesis, molecular docking and biological evaluation
V Kartsev, A Geronikaki, A Petrou… - Current Topics in …, 2019 - benthamdirect.com
Background: Griseofulvin-a mold metabolite produced by Penisilium griseofulvum is known
as an antifungal drug. Objective: Thus, the goal of this paper is the design and synthesis of …
as an antifungal drug. Objective: Thus, the goal of this paper is the design and synthesis of …