PMID: 11911708Mar 26, 2002Paper

Electronic structure of some adenosine receptor antagonists. VQSAR Investigation

Journal of Chemical Information and Computer Sciences
Sabry El-TaherRifaat Hilal

Abstract

A QSAR model has been developed for 1,3-dimethylxanthines as adenosine receptor antagonists. The model is capable of predicting the affinity toward both the A1 and A2 receptors. Constitutional, geometrical, topological, electronic descriptors (computed at the ab initio 6-31G level), and some empirical descriptors related to the hypophilicity were computed and analyzed. A two step computational strategy was adopted to select the descriptors relevant to the A1 or the A2 affinity. In the first step, each of the four main groups of descriptors is treated independently. Multiple regression analysis lead to a set of equations that reflect the weight of each of the studied descriptors. The most relevant of these descriptors were grouped, and a new multiple regression analysis has been carried out and arrived at the final QSAR model. These QSAR equations account for almost all the A2 and an appreciable part of the A1 affinity. The proposed model has been examined as a general tool of predicting the activity toward the adenosine receptor sites. A validation set of 22 xanthines were selected, and their activities were computed using the proposed QSAR model. The correspondence between the predicted and observed activities is excellent. An...Continue Reading

References

Mar 1, 1991·Journal of Medicinal Chemistry·P J van GalenW Soudijn
May 1, 1981·Proceedings of the National Academy of Sciences of the United States of America·S H SnyderJ W Daly
Sep 3, 1993·Journal of Medicinal Chemistry·K A JacobsonW Pfleiderer

❮ Previous
Next ❯

Citations

Aug 2, 2007·Medicinal Research Reviews·Maykel Pérez GonzálezMarta Teijeira
Mar 3, 2020·Physical Chemistry Chemical Physics : PCCP·Sara GómezChiara Cappelli

❮ 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.