نتایج جستجو برای: ligand based pharmacophore modeling

تعداد نتایج: 3281631  

Journal: :Journal of chemical information and modeling 2011
Serdar Durdagi Henry J. Duff Sergei Yu Noskov

Long QT syndrome, LQTS, results in serious cardiovascular disorders, such as tachyarrhythmia and sudden cardiac death. A promiscuous binding of different drugs to the intracavitary binding site in the pore domain (PD) of human ether-a-go-go related gene (hERG) channels leads to a similar dysfunction, known as a drug-induced LQTS. Therefore, an assessment of the blocking ability for potent drugs...

2008
Fadi M. AWADALLAH F. M. Awadallah

Novel 5H-thiazolo[3,2-a]pyrimidin-5-one derivatives linked through an ethylene bridge to various phenylpiperazine groups were prepared for evaluation as 5-HT2A receptor antagonists. The target compounds 11a–p were prepared through the initial synthesis of the 2-chloroethyl intermediates 10a–d which were then reacted with the appropriate phenylpiperazines. All compounds were tested for their ant...

Journal: :Journal of enzyme inhibition and medicinal chemistry 2014
Sugunadevi Sakkiah Venkatesh Arullaperumal Swan Hwang Keun Woo Lee

Abstract Cellular Src (c-Src) kinases play a critical role in cell adhesion, proliferation, angiogenesis and cancer. Ligand-based pharmacophore models, used to identify the critical chemical features of c-Src inhibitors, were generated and validated by training, test and decoy sets, respectively. Best pharmacophore model, Hypo1, consists of four features such as HBA, HBD, Hy-Ar and RA. Hypo1 wa...

Journal: :European journal of medicinal chemistry 2010
Sundarapandian Thangapandian Shalini John Sugunadevi Sakkiah Keun Woo Lee

Over expression of histone deacetylases (HDACs) leads to the suppression of various gene expressions including cancer suppressor gene. Thus, novel inhibitors of these enzymes can be a valid method to treat cancers. To facilitate the discovery of novel HDAC8 inhibitors, pharmacophore models were generated using ligand and receptor based approaches and validated with a database of active and inac...

2014
Naresh Kandakatla Geetha Ramakrishnan

Histone deacetylases 2 (HDAC2), Class I histone deacetylase (HDAC) family, emerged as an important therapeutic target for the treatment of various cancers. A total of 48 inhibitors of two different chemotypes were used to generate pharmacophore model using 3D QSAR pharmacophore generation (HypoGen algorithm) module in Discovery Studio. The best HypoGen model consists of four pharmacophore featu...

Journal: :Chemical Papers 2021

Abstract Tuberculosis continues to wreak havoc worldwide and caused around 1.4 million deaths in 2019. Hence, our pursuit of developing novel antitubercular compounds, we are reporting the e-Pharmacophore-based design DprE1 (decaprenylphosphoryl-ribose 2′-oxidase) inhibitors. In present work, have developed a four-feature e-Pharmacophore model based on receptor–ligand cavity protein (PDB ID 4P8...

Phosphodiesterase 4 (PDE4) has been established as a promising target in asthma andchronic obstructive pulmonary disease. PDE4B subtype selective inhibitors are known toreduce the dose limiting adverse effect associated with non-selective PDE4B inhibitors. Thismakes the development of PDE4B subtype selective inhibitors a desirable research goal. Toachieve this goal, ligand based pharmacophore m...

Journal: :Journal of computer-aided molecular design 2016
Cecylia S. Lupala Patricia Gomez-Gutierrez Juan J. Perez

Bradykinin (BK) is a member of the kinin family, released in response to inflammation, trauma, burns, shock, allergy and some cardiovascular diseases, provoking vasodilatation and increased vascular permeability among other effects. Their actions are mediated through at least two G-protein coupled receptors, B1 a receptor up-regulated during inflammation episodes or tissue trauma and B2 that is...

Journal: :Journal of B.U.ON. : official journal of the Balkan Union of Oncology 2016
George D Geromichalos Constantinos E Alifieris Elena G Geromichalou Dimitrios T Trafalis

Conventional drug design embraces the "one gene, one drug, one disease" philosophy. Nowadays, new generation of anticancer drugs, able to inhibit more than one pathway, is believed to play a major role in contemporary anticancer drug research. In this way, polypharmacology, focusing on multi-target drugs, has emerged as a new paradigm in drug discovery. A number of recent successful drugs have ...

نمودار تعداد نتایج جستجو در هر سال

با کلیک روی نمودار نتایج را به سال انتشار فیلتر کنید