Application of ab initio theory to QSAR study of 1,4-dihydropyridine-based calcium channel blockers using GA-MLR and PC-GA-ANN procedures

Journal of Computational Chemistry
Bahram HemmateenejadFariba Taghavi

Abstract

The usefulness of the quantum chemical descriptors, calculated at the level of the RHF theory using 6-31G basis set for QSAR study of 1,4-dihydropyridine-based calcium channel antagonist was examined. A data set containing 45 dihydropyridine derivatives with known activity was used. Multiple linear regressions combined with genetic algorithm for variable selection and an artificial neural network model combined with principal component analysis for dimension reduction and genetic algorithm for factor selection (PC-GA-ANN) were employed. Some multiparametric MLR equations with good statistical quality were obtained for different classes of dihydropyridine derivatives. The resulting equations suggest that the electronic properties of the atoms belonging to the backbone of the molecules as well as the conformation of the molecules affect the binding of these molecules with their receptor. In the PC-GA-ANN, The principal components of the descriptors data matrix were used as the input of the neural network and then genetic algorithm was applied to select the most relevant set of principal components. Two ANN models with five selected principal components were obtained. These models, which have high statistical qualities, can predic...Continue Reading

References

Apr 1, 1991·Journal of Computer-aided Molecular Design·D A LangsD J Triggle
Apr 1, 1986·The Journal of Pharmacy and Pharmacology·M Mahmoudian, W G Richards
Nov 27, 1998·Progress in Biophysics and Molecular Biology·G Schneider, P Wrede
Apr 8, 1999·Journal of Chemical Information and Computer Sciences·S GuptaA K Madan
Aug 17, 1999·Journal of Medicinal Chemistry·N R NataleA Rutledge
May 18, 2000·Computers & Chemistry·S TrohalakiR Pachter
Jan 25, 2002·Analytical Chemistry·João Aires-de-SousaJohann Gasteiger
May 9, 1996·Chemical Reviews·Mati KarelsonAlan R. Katritzky
Jul 20, 2002·European Journal of Pharmaceutical Sciences : Official Journal of the European Federation for Pharmaceutical Sciences·Ingunn ThoSverre Arne Sande
Jul 23, 2002·Journal of Chemical Information and Computer Sciences·Sung Jin Cho, Mark A Hermsmeier
Apr 15, 2003·Journal of Computational Chemistry·Joseph V TurnerDesmond J Maddalena
Jun 27, 2003·Journal of Computational Chemistry·Shandar Ahmad, M Michael Gromiha
Sep 23, 2003·Journal of Chemical Information and Computer Sciences·Santosh PuttaRobert Stanton

❮ Previous
Next ❯

Citations

May 23, 2009·Journal of Molecular Modeling·Khaled AziziAhmad Reza Mehdipour
Aug 28, 2009·The Journal of Chemical Physics·Roman M Balabin, Ekaterina I Lomakina
Feb 26, 2016·SAR and QSAR in Environmental Research·X WuJ Hu
Jun 26, 2007·Bioorganic & Medicinal Chemistry·Michael Fernández, Julio Caballero
Feb 6, 2018·Journal of Computational Chemistry·Petar ŽuvelaMing Wah Wong
Jun 19, 2007·Journal of Computational Chemistry·Bahram Hemmateenejad, Afshan Mohajeri
Nov 24, 2007·Chemical Biology & Drug Design·Najmeh EdrakiMehdi Khoshneviszade
Jul 10, 2008·Journal of Computational Chemistry·Qi-Shi DuKuo-Chen Chou
May 20, 2011·Physical Chemistry Chemical Physics : PCCP·Roman M Balabin, Ekaterina I Lomakina
Dec 6, 2011·Chemical Biology & Drug Design·Mehdi KhoshneviszadehBahram Hemmateenejad
Jan 26, 2005·Journal of Chemical Information and Modeling·Bahram HemmateenejadNasim Nesari

❮ 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.