Quantitative structure-activity relationship study of some 7-substituted theophyllines

Türker, Burhan Lemi
Akgun, H
Balkan, A
Some novel 7-substituted theophylline derivatives have been investigated for quantitative structure-activity relationship (QSAR). For this purpose, their bronchodilatory activities (in vitro), which were examined by the inhibition of acetylcholine induced contraction in tracheae isolated from guinea pigs, have been correlated with various quantum chemical and physicochemical parameters.


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Kilic, GB; Toppare, Levent Kamil; Yurtsever, E (1996-03-15)
A theoretical investigation of the electronic structures of the oligomers of thiophene (T) and their derivatives, namely, 2-methylthiophene (2MT), 3-methylthiophene (3MT), 2-cyanothiophene (2CT) and 3-cyanothiophene (3CT), are presented. The most stable forms of the monomer, dimer, trimer and tetramers are obtained by the semi-empirical quantum mechanical methodology using AM1 parametrization. All possible binding sites are investigated in order to understand the bonding in polythiophenes. The 3-substituted...
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Computational studies on tetranitro derivatives of [2,2]paracyclophane are carried out at B3LYP/6-31G(d,p) level of theory. Optimized geometries, electronic structures and some thermodynamic properties have been obtained in their ground states. Also, detonation performances were evaluated by the Kamlet-Jacobs equations, based on the quantum-chemical calculated densities and heat of formation values. Aromaticities were investigated by performing NICS (nucleus independent chemical shift) calculations using th...
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Kalaycı, Elif; Pamukcu, Mehmet Teoman; Department of Science and Technology Policy Studies (2012)
This dissertation consists of three papers revolving around economics of R&D. The first paper analyzes the determinants of R&D expenditures with specific focus on foreign ownership and spillovers; the second paper studies the impact of R&D on productivity and the third paper analyzes whether conducting R&D enables Turkish manufacturing firms to catch up with sector leaders as far as their productivity levels are concerned. The first contribution of the thesis is the use of newly available data from Turkish ...
Recent progress in asymmetric synthesis of aziridine derivatives (microreview)
Doğan, Özdemir (Springer Science and Business Media LLC, 2018-04-01)
This microreview describes recent advances in asymmetric synthesis of aziridine derivatives, which have been published over the last two years.
QSAR study on antibacterial and antifungal activities of some 3,4-disubstituted-1,2,4-oxa(thia)-diazole-5(4 H)-ones(thiones) using physicochemical, quantumchemical and structural parameters
Geban, Ömer; Yurtsever, M; Ozden, S; Gumus, F (1999-09-01)
This work demonstrated the quantitative structure-activity relationships of 3,4-disubstituted-1,2,4-oxa(thia)-diazole-5(4 H)-ones (thiones) using quantum chemical parameter R(I), hydrophobicity descriptor and structural parameters. Semiempirical molecular orbital calculations were used to determine the quantum chemical parameter R(I), which is the electron density of HOMO at the sulfur and oxygen in position 1 of the compounds investigated, divided by the orbital energy of HOMO. It was shown that the electr...
Citation Formats
B. L. Türker, H. Akgun, and A. Balkan, “Quantitative structure-activity relationship study of some 7-substituted theophyllines,” ARZNEIMITTEL-FORSCHUNG-DRUG RESEARCH, pp. 39–42, 1998, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62860.