|3D-QSAR Common Feature Pharmacophore Model for Polyphenols as Potential Anti-Malarial Agents|
Shruti Saxena, Amit K. Gupta & Mridula Saxena
3D 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. Morozkina
We 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. Popa
Caveolin1 (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 Pandey
The 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 Saha
The 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.
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