3D-QSAR Common Feature Pharmacophore Model for Polyphenols as Potential Anti-Malarial Agents
Shruti Saxena, Amit K. Gupta & Mridula Saxena3D QSAR studies have been carried out on a series of polyphenols for their antimalarial activity using CATALYST program. Hypothesis with three features namely hydrophobic (1), hydrogen bond donor (1) and hydrogen bond acceptor (1) was found to the best, which mapped well with the most active and least active compound of the test set. This model can be used to develop drugs for malarial chemotherapy. |  | |
THE OSTEOPROTECTIVE ACTION OF 6-OXA-8a-ANALOGUES OF STEROID ESTROGENS
A.G. Shavva, V.N. Belov, A.Yu. Solovyev, S.N. MorozkinaWe synthesized fourteen 6-oxa-8a-estrogens analogues and investigated osteoprotective and uterotropic actions. We demonstrated correlation: every modification in structure of 6-oxa-8-analogues leading to strong (>30%) reduction of uterotropic action induces slump of osteoprotective activity. This allows to make conclusion: main biotarget, responsible for appearance of osteoprotective action is a-estrogen receptor. We found steroid estrogen analogues with cholesterol-lowering properties without u | | |
Lead Optimization Computational Protocol at PDB Scale to Rationally Optimize Attachments to a Given Kinase Inhibitor Scaffold
Moriaud F., Henry T., Adcock S.A., Vorotynsev A.M., Martin L., Doppelt O. We’ve used MED-SuMo to query and mine the Protein’s Surface Chemical Functions surrounding fragments of PDB ligands, seeking similarities with the kinase of interest (Vegfr DFGout, pdb code 2oh4, ligand code GIG) and collecting a library of 1129 unique fragments positioned in the vegfr’s active site and annotated with the counts of contacts and h-bonds. With them we optimize a substructure of the GIG ligand to find others DFGout ligands. | | |
Tackling the Problem of Hit Rate Enrichment by Virtual Screening: Quality-Driven Bioactive Conformations and Pharmacophore-Biased Creative Search
Nasonov, Anatoliy F., Pletnev Igor V.Novel ChemoSoft(TM) software tools addressing the problem of generation of bioactive conformations and virtual screening hit rate enrichment have been created. | | |
Caveolin-1 Expression as a Possible Biomarker in Pancreatic Cancer Diagnosis
C. Tanase, E. Raducan, L. Albulescu, E. Codorean, M.I. Nicolescu, D.I. Popescu, M.L. Cruceru and A.C. PopaCaveolin1 (Cav-1) function either as a tumor supressor or as a promoter of metastasis. Overexpresion of cav-1 was correlated with: tumoral grading, proliferration markers (Ki67, p53), serum tumor markers (CEA, CA19.9) and angiogenic markers (VEGF, bFGF). | | |
Changes in the Gene Expression of mRNA Transcripts for Insulin like Growth Factor, their receptor and Facilitative Glucose Transporter in IVM Oocytes
S.C. Gupta, Neelam Gupta and Alok PandeyThe cDNA libraries from single oocytes and pre-implantation buffalo embryos from 2 cell stage to blastocyst were established. Relative expression studied with RT-PCR of IGF-I showed an increase at 12h and decline at 24h of IVM oocytes. IGF-IR was expressed at cleavage stages to blastocyts. Glut-I was expressed in IVM oocytes and SCNT embryos at all stages. Gene expression of IGF-I, IGF-IR and Glut-I plays an important role in SCNT embryo production. | | |
Development of a Lab-on-a-Chip for the Characterization of Human Cells
Richter, L., Stepper, C., Mak, A., Brückl, H. and Ertl, P.Cell chips are developed to continuously monitor mammalian cell population dynamics in a non-invasive manner. In the presented work we describe the design, fabrication and characterization of a lab-on-a-chip for quantitative cell analysis. | | |
Label-free Identification of Microorganisms using a Contact-less Dielectric Microsensor
Ertl, P., Richter, L., Reinthaler, A., Stepper, C., Mak, A., Kast, M., Heer, R. and Brückl, H. Microfabricated biochips are developed to continuously monitor cell population dynamics in a non-invasive manner. In the presented work we describe the novel combination of contact-less dielectric microsensors and microfluidics to promote biofilm formation for quantitative cell analysis. | | |
Pharmacophore Mapping of Flavone Derivatives for Aromatase Inhibiton
Shuchi Nagar, Md Ataul Islam, Arup Mukherjee and Achintya SahaThe study explores the structural requirements of flavones for inhibition of aromatase activity. The QSAR analysis generates the model that shows the importance of flavone ring and with molecular lipophilicity. Presence of additional aromatic ring and m-hydroxy substitution on that ring increases inhibitory activity. Space modeling study further adjudged the presence of hydrogen bond acceptor, hydrophobic and aromatic ring and critical distance among features for the inhibitory activity. | | |
| << | 1 2 | >> | | Showing Results 11 - 20 of 20 |
|
Molecular Modelling to Help Create Better, Safer DrugsHow our bodies break down the common drugs ibuprofen, diclofenac and warfarin is the subject of a new study from the University of Bristol.
ATARiS Informatics Platform Hits the JackpotATARiS is one of several tools developed at the Broad Institute to precisely tune in to the signals within noisy datasets.
New Software Spots, Isolates Cyber-attacks to Protect Networked Control SystemsSoftware algorithm detects and isolates cyber-attacks on networked control systems that are becoming increasingly important to national infrastructure
Genedata Enables Research to Improve Personalized Treatment of Breast and Ovarian CancerGenedata collaborates with leading European institutions on the development of blood tests for early detection of major female cancers based on epigenetic markers
Unanticipated Consequences of DNA Hypomethylation; Loss and Gain of Polycomb Mediated Transcription Repression in Somatic CellsBy genome-wide mapping of the Polycomb Repressive Complex 2 (PRC2)-signature histone mark, H3K27me3, in DNA methylation-deficient mouse somatic cells, the Meehan lab shows that loss of DNA methylation is coincident with widespread H3K27me3 redistribution.
Tissue of Origin Determines Cancer-associated CpG Island Promoter Hypermethylation PatternsMeehan, Sproul and co-workers conclude that general aberrant promoter hypermethylation in cancer does not promote tumorigenesis, but instead reinforces transcription repression inherited from pre-cancerous tissue.
Non-Genotoxic Carcinogen Exposure Induces Defined Changes in the 5-HydroxymethylomeIn a genome wide study Meehan, Moggs and MARCAR co-authors examined 5mC and 5hmC profiles of liver in control and phenobarbital treated mice. They observe dynamic and reciprocal changes in the 5mC/5hmC patterns over genes promoters that are transcriptionally up-regulated.
Are Laboratories Ready for Truly Mobile Working?Ok so we all follow the newspapers, blog sites and various other "social feeds" (as they are known), but have you ever thought if our research laboratories are ready to embrace a new way of working?
SIGLa: An Adaptable LIMS for Multiple LaboratoriesSIGLa has been developed with the aim of contributing to complex data management in the laboratory by managing large amounts of data and guaranteeing its consistency.
Structural Studies of Specific Intermolecular Interactions and Self-Aggregation of Biomolecules and Their Application to Drug DesignThe group of scientists performed structural analyses on biologically important molecules and their complexes with partners, hoping to contribute to molecular design for controlling biologically abnormal functions.
|
