CoMSIA and docking study of rhenium based estrogen receptor ligand analogs.

CoMSIA and docking study of rhenium based estrogen receptor ligand analogs. Research Abstract Details 

Research Abstract Table of Contents

Jump to the:

CoMSIA and docking study of rhenium based estrogen receptor ligand analogs. Abstract Text:

Peter Wolohan,David E Reichert,

OPLS all atom force field parameters were developed in order to model a diverse set of novel rhenium based estrogen receptor ligands whose relative binding affinities (RBA) to the estrogen receptor alpha isoform (ERalpha) with respect to 17beta-estradiol were available. The binding properties of these novel rhenium based organometallic complexes were studied with a combination of Comparative Molecular Similarity Indices Analysis (CoMSIA) and docking. A total of 29 estrogen receptor ligands consisting of 11 rhenium complexes and 18 organic ligands were docked inside the ligand-binding domain (LBD) of ERalpha utilizing the program Gold. The top ranked pose was used to construct CoMSIA models from a training set of 22 of the estrogen receptor ligands which were selected at random. In addition scoring functions from the docking runs and the polar volume (PV) were also studied to investigate their ability to predict RBA ERalpha. A partial least-squares analysis consisting of the CoMSIA steric, electrostatic and hydrophobic indices together with the polar volume proved sufficiently predictive having a correlation coefficient, r(2), of 0.94 and a cross-validated correlation coefficient, q(2), utilizing the leave-one-out method of 0.68. Analysis of the scoring functions from Gold showed particularly poor correlation to RBA ERalpha which did not improve when the rhenium complexes were extracted to leave the organic ligands. The combined CoMSIA and polar volume model ranked correctly the ligands in order of increasing RBA ERalpha, illustrating the utility of this method as a prescreening tool in the development of novel rhenium based estrogen receptor ligands.

CoMSIA and docking study of rhenium based estrogen receptor ligand analogs. Publishing Authors By Initials

P Wolohan,DE Reichert,

For similar natural sciences: physics: thermodynamics research abstracts see: natural sciences: physics: thermodynamics research

PUBMED ID PMID:

MEDLINE DATE:

CoMSIA and docking study of rhenium based estrogen receptor ligand analogs. Journal Published:

PUBLICATION TYPE: Review

Journal: Steroids

VOLUME: 72

Page Numbers: 247-60

Journal Abbreviation: Steroids

ISSN: 0039-128X

DAY: 5

MONTH: 02

YEAR: 2007

CoMSIA and docking study of rhenium based estrogen receptor ligand analogs. Information

Number of References: 34

LANGUAGE: eng

NlmUniqueID: 404536

CoMSIA and docking study of rhenium based estrogen receptor ligand analogs. Keywords Mesh Terms:

KEYWORDS: Thermodynamics

MESH TERMS: chemistry

Chemical & Substance for Abstract: CoMSIA and docking study of rhenium based estrogen receptor ligand analogs. Information

Substance Name: Rhenium

Registry Number: 7440-15-5

Grant and Affiliation Information for CoMSIA and docking study of rhenium based estrogen receptor ligand analogs.

AFFILIATION: Mallinckrodt Institute of Radiology, Washington University School of Medicine, 510 S. Kingshighway Blvd., Campus Box 8225, St. Louis, MO 63110, USA.

Country: United States

AGENCY: United States NIBIB

GRANT: R01 EB000340-05

ACRONYM: EB

MEDLINETA: Steroids

REFSOURCE:

DATABASENAME:

ACCESSION NUMBER:

Number Hits: 0

CoMSIA and docking study of rhenium based estrogen receptor ligand analogs Related Publications

• Aldehyde dehydrogenase inhibitors: alpha,beta-Acetylenic N-substituted aminothiolesters are reversible growth inhibitors of normal epithelial but irreversible apoptogens for cancer epithelial cells from human prostate in culture.
• Amplification of neural stem cell proliferation by intermediate progenitor cells in Drosophila brain development.
• Cell lineage-specific expression and function of the empty spiracles gene in adult brain development of Drosophila melanogaster.
• CoMSIA and docking study of rhenium based estrogen receptor ligand analogs.
• Constipation in infants and young children.
• Current views on the mechanism of oncogenic cell transformation in ovine pulmonary adenocarcinoma.
• Cystocele, rectocele, and hemorrhoids.
• Glucose recovery with bare and hydrogel-coated microdialysis probes: experiment and simulation of temporal effects.
• Headache, tics and neuralgias of the head.
• Human leukocyte antigen polymorphism in chronic and aggressive periodontitis among Caucasians: a meta-analysis.
• Improving endothelial cell adhesion to vascular graft surfaces: clinical need and strategies.
• Intermediate motions as studied by solid-state separated local field NMR experiments.
• Meniett Device for Ménière's Disease: Use and Compliance at 3 to 5 Years.
• Molecular modeling of hexakis(areneisonitrile)technetium(I), tricarbonyl eta5 cyclopentadienyl technetium and technetium(V)-oxo complexes: MM3 parameter development and prediction of biological properties.
• Response of monocytes exposed to phagocytosable particles and discs of comparable surface roughness.
• Retirement.
• Ruptured sinus Valsalva aneurysm, a rare cause of heart failure.
• Species differences in luteinizing hormone as infered from slope variations in a radioligand receptor assay.
• Streptavidin binding and endothelial cell adhesion to biotinylated fibronectin.
• The effect of covalently immobilized rhIL-1ra-ELP fusion protein on the inflammatory profile of LPS-stimulated human monocytes.
• The urbilaterian brain: developmental insights into the evolutionary origin of the brain in insects and vertebrates.
• Traumatic dislocation of the globe into the maxillary sinus.
• Vascular endothelial growth factor and dexamethasone release from nonfouling sensor coatings affect the foreign body response.
• Water-soluble treatments to enhance glucose permeability of protein-resistant polymer overlayers.
• [Acute pulmonary embolism--are vena cava interruption procedures and extracorporeal circulation always necessary?]
• [Burn sequelae of the hand and face, when full-thickness skin transplant, when flap?]
• [Functional reconstruction by neurovascular muscle and myocutaneous flaps of the lower extremity]
• [Studies on the sulfonation products of bituminous shale oil.]
• [The importance of dental-based treatment shown on the case report of a pontine abscess caused by Streptococcus viridans.]
• [Transformation of beta-keto bases with o-nitrobenzaldehyde.]