Division of Applied Life Science(BK21 Program), Environmental Biotechnology National Core research Center (EB-NCRC), Plant Molecular Biology and Biotechnology Research Center(PMBBRC), Gyeongsang National University, Jinju 660 701, Korea. *E-mail: [email protected] †Department of Physics (FEAT), Annamalai University, Annamalai Nagar608 002, Tamilnadu, India Division of Quality of Life, Korea R...

Several methods have been developed and published over the past years to generate sets of diverse and pharmacologically relevant conformations which can be used within 3D pharmacophore search protocols to increase the number of meaningful hits of such experiments. This review gives some insights into the general challenges and problems in the area of 3D structure and conformation generation and...

Akinori Hirashima, Tomohiko Eiraku, Eiichi Kuwano, Eiji Taniguchi, and Morifusa Eto 1 Division of Bioresource and Bioenvironmental Sciences, Graduate School, Kyushu University, Fukuoka 812–8581, Japan 2 Graduate School of Bioresource and Bioenvironmental Sciences, Kyushu University, 6–10–1 Hakozaki, Higashi–ku, Fukuoka 812–8581, Japan 3 School of Agriculture, Kyushu Tokai University, Kumamoto 8...

It has been a long-held assumption in ligand-based virtual screening that the bioactive conformation of a molecule is privileged. The assumption is that superior performance in 3D searching (pharmacophores, shape similarity) should be obtained when using the bioactive conformation of a query molecule for searching for other active molecules. A parallel assumption has been that extensive samplin...

A new method for 3-D similarity is presented based on the multiple potential 4-point 3-D pharmacophores expressed by ligands and complementary to receptors. These are calculated for ligands taking conformational flexibility into account, and for receptors through the use of complementary site-points. Through this common frame of reference both ligand-ligand and ligand-receptor similarity studie...

Abstract The syntheses of [Cu(PPh 3 ) 2 (L)]NO and (L-SO Na)]NO were achieved through the reaction Cu(PPh NO equimolar amount ligands (L = 5,6-diphenyl-3-[2-pyridyl]-1,2,4-triazine; LSO Na 5,6-diphenyl-3-[2-pyridyl]-1,2,4-triazine-4,4?-disulfonic acid disodium salt). complexes characterized by NMR IR spectroscopy mass spectrometry. compounds exhibit similar absorption emission spectra, suggesti...

Here, we describe further cytotoxic studies and reverse pharmacophore mapping (pharmacophore profiling) for bis-triazoles MS44-53, which were designed synthesized previously to stabilize the G-quadruplex nucleic acids capable of being formed at telomeric region promoter sequences genes involved in cellular proliferation oncogenes. Pharmacophore-based activity profiling screen demonstrated some ...