PMID: 11604038Oct 18, 2001Paper

(13)C NMR quantitative spectrometric data-activity relationship (QSDAR) models of steroids binding the aromatase enzyme

Journal of Chemical Information and Computer Sciences
Richard D BegerJ O Lay

Abstract

Five quantitative spectroscopic data-activity relationships (QSDAR) models for 50 steroidal inhibitors binding to aromatase enzyme have been developed based on simulated (13)C nuclear magnetic resonance (NMR) data. Three of the models were based on comparative spectral analysis (CoSA), and the two other models were based on comparative structurally assigned spectral analysis (CoSASA). A CoSA QSDAR model based on five principal components had an explained variance (r(2)) of 0.78 and a leave-one-out (LOO) cross-validated variance (q(2)) of 0.71. A CoSASA model that used the assigned (13)C NMR chemical shifts from a steroidal backbone at five selected positions gave an r(2) of 0.75 and a q(2) of 0.66. The (13)C NMR chemical shifts from atoms in the steroid template position 9, 6, 3, and 7 each had correlations greater than 0.6 with the relative binding activity to the aromatase enzyme. All five QSDAR models had explained and cross-validated variances that were better than the explained and cross-validated variances from a five structural parameter quantitative structure-activity relationship (QSAR) model of the same compounds. QSAR modeling suffers from errors introduced by the assumptions and approximations used in partial charge...Continue Reading

References

May 31, 1991·Biochemical and Biophysical Research Communications·M Numazawa, A Mutsumi
Jan 1, 1989·Drug Metabolism Reviews·S A ChenP F Hall
May 15, 1989·Biochemical and Biophysical Research Communications·M NumazawaR Koike
Jan 1, 1994·Breast Cancer Research and Treatment·A M Brodie, R J Santen
Jun 1, 1994·The Journal of Steroid Biochemistry and Molecular Biology·A M Brodie
Jun 1, 1996·Journal of Computer-aided Molecular Design·T I Oprea, A E García
Dec 1, 1996·Journal of Computer-aided Molecular Design·G E KelloggL H Hall
Jan 8, 1999·Journal of Computer-aided Molecular Design·C de GregorioL H Hall
Aug 1, 1988·Journal of the American Chemical Society·R D CramerJ D Bunce

❮ Previous
Next ❯

Citations

Mar 20, 2004·Journal of Pharmaceutical and Biomedical Analysis·Nigel J C BaileyElaine Holmes
Jul 27, 2004·Journal of Chemical Information and Computer Sciences·Richard D BegerQian Xie
Aug 31, 2002·Journal of Molecular Recognition : JMR·Richard D Beger, Jon G Wilkes
Feb 26, 2016·Environmental Health Perspectives·Kamel MansouriRichard S Judson
Jan 12, 2019·Journal of Environmental Science and Health. Part C, Environmental Carcinogenesis & Ecotoxicology Reviews·Sugunadevi SakkiahHuixiao Hong
Apr 1, 2014·Molecular Informatics·Nan AnAdelina Voutchkova-Kostal
Feb 4, 2011·Archiv der Pharmazie·Joanna MatysiakIzabela Dybała
Jun 12, 2012·Journal of Chemical Information and Modeling·Svetoslav H SlavovRichard D Beger
Mar 29, 2011·Chemical Reviews·Rajeshwar P Verma, Corwin Hansch

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.