Pharmacophore Modeling of Targets Infested with Activity Cliffs via Molecular Dynamics Simulation Coupled with QSAR and Comparison with other Pharmacophore …
A Abudayah, S Daoud, MA Al‐Sha'er… - Molecular …, 2022 - Wiley Online Library
Activity cliffs (ACs) are defined as pairs of structurally similar compounds with large
difference in their potencies against certain biotarget. We recently proposed that potent AC …
difference in their potencies against certain biotarget. We recently proposed that potent AC …
Pharmacophore modeling of JAK1: a target infested with activity-cliffs
Abstract Janus kinase 1 (JAK1) is protein kinase involved in autoimmune diseases (AIDs).
JAK1 inhibitors have shown promising results in treating AIDs. JAK1 inhibitors are known to …
JAK1 inhibitors have shown promising results in treating AIDs. JAK1 inhibitors are known to …
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 …
associated with acute myeloid leukemia (AML). Flt3-specific inhibitors have shown …
Ligand-based modeling of diverse aryalkylamines yields new potent P-glycoprotein inhibitors
The P-glycoprotein (P-gp) efflux pump has an important role as a natural detoxification
system in many types of normal and cancer cells. P-gp is implicated in multiple drug …
system in many types of normal and cancer cells. P-gp is implicated in multiple drug …
Discovery of novel chemotype inhibitors targeting Anaplastic Lymphoma Kinase receptor through ligand-based pharmacophore modelling
ABSTRACT Anaplastic Lymphoma Kinase (ALK) is a receptor tyrosine kinase within the
insulin receptor superfamily. Alterations in ALK, such as rearrangements, mutations, or …
insulin receptor superfamily. Alterations in ALK, such as rearrangements, mutations, or …
Computer-Aided Discovery of New Fgfr-1 Inhibitors Followed by In Vitro Validation
Aim: FGFR-1 is an oncogenic kinase involved in several cancers. FGFR1-specific inhibitors
have shown promising results against several human cancers prompting us to model this …
have shown promising results against several human cancers prompting us to model this …
Discovery of new gyrase β inhibitors via structure based modeling
AH Al-Nadaf, SA Salah, MO Taha - Computational Biology and Chemistry, 2018 - Elsevier
Gyrase B is an essential enzyme in the prokaryotes which became an attractive target for
antibacterial agents. In our study, we implemented a wide range of docking configurations to …
antibacterial agents. In our study, we implemented a wide range of docking configurations to …
Computational workflow for discovering small molecular binders for shallow binding sites by integrating molecular dynamics simulation, pharmacophore modeling …
STAT3 belongs to a family of seven transcription factors. It plays an important role in
activating the transcription of various genes involved in a variety of cellular processes. High …
activating the transcription of various genes involved in a variety of cellular processes. High …
Discovery of new selective cytotoxic agents against Bcl-2 expressing cancer cells using ligand-based modeling
Bcl-2 is an anti-apoptotic protein involved in cancer resistance to cytotoxic therapies making
it an interesting target for inhibitors design. Towards this end, we implemented an …
it an interesting target for inhibitors design. Towards this end, we implemented an …
Interaction mechanism exploration of HEA derivatives as BACE1 inhibitors by in silico analysis
Q Wu, X Li, Q Gao, J Wang, Y Li, L Yang - Molecular bioSystems, 2016 - pubs.rsc.org
The β-site amyloid precursor protein cleaving enzyme 1 (BACE1) initiates the generation of
β-amyloid (Aβ) peptides which play a critical early role in the pathogenesis of Alzheimer's …
β-amyloid (Aβ) peptides which play a critical early role in the pathogenesis of Alzheimer's …