QSAR studies in the discovery of novel type-II diabetic therapies

A Abuhammad, MO Taha - Expert opinion on drug discovery, 2016 - Taylor & Francis
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 …

SAR and Computer‐Aided Drug Design Approaches in the Discovery of Peroxisome Proliferator‐Activated Receptor γ Activators: A Perspective

VA Dixit, PV Bharatam - Journal of Computational Medicine, 2013 - Wiley Online Library
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introduced for treatment of Type 2 diabetes, but TGZ and RGZ have been withdrawn from the …

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 …

QSAR, structure-based pharmacophore modelling and biological evaluation of novel platelet ADP receptor (P2Y 12) antagonist

BO Al-Najjar, MA Abbas, OA Sibai… - RSC Medicinal …, 2023 - pubs.rsc.org
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 …

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 …

Elaborate ligand-based modeling coupled with QSAR analysis and in silico screening reveal new potent acetylcholinesterase inhibitors

S Abuhamdah, M Habash, MO Taha - Journal of computer-aided molecular …, 2013 - Springer
Inhibition of the enzyme acetylcholinesterase (AChE) has been shown to alleviate
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

M Al Sharif, I Tsakovska, I Pajeva, P Alov, E Fioravanzo… - Toxicology, 2017 - Elsevier
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 …

Discovery of novel Flt3 inhibitory chemotypes through extensive ligand-based and new structure-based pharmacophore modelling methods

RF Abutayeh, MO Taha - Journal of Molecular Graphics and Modelling, 2019 - Elsevier
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 …

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 …

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 …