QSAR analysis of a set of benzimidazole derivatives based on their tuberculostatic activities

Geban, Ömer
Ozden, S
A set of benzimidazole derivatives previously tested for their tuberculostatic activities was analyzed using the quantitative structure activity relationship (QSAR) method. The activity contributions for structural and substituent effects were determined from the correlation equations which were derived using stepwise regression technique. The resulting QSAR showed that the activity contributions of benzimidazoles depend on the size of the substituents at R(2), the field effect of the substituents at R(1) and structural parameter I-Y which indicates the presence of oxygen between the benzimidazole and benzyl or phenyl groups.


Tuerker, Lemi; Atalar, Taner; Guemues, Selcuk (Informa UK Limited, 2009-01-01)
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...
A QSAR study of the biological activities of some benzimidazoles and imidazopyridines against Bacillus subtilis
Ertepınar, Hamide; Gök, Yaşar; Geban, Ömer; Özden, Seçkin (1995-04-01)
A set of benzimidazole (I) and imidazopyridine (II) derivatives that have previously been tested for their antibacterial activities against Bacillus subtilis were analyzed using the quantitative structure-activity relationship (QSAR) method. The activity contributions for structural and substituent effects were determined from the correlation equations, which were derived using all possible combination and stepwise regression techniques. The best equation was chosen among the other equations by considering ...
BULUTAY, C; PRASAD, S (1993-06-01)
Three-dimensional condensed asymmetrical node, variable grid, transmission-line matrix (TLM) method has been used in analyzing several millimeter waveguides on anisotropic substrates. The dispersion characteristics of image guides together with field and energy confinement properties at millimeter-wave frequencies have been investigated. Edge coupled microstrip line on a uniaxial substrate is analyzed for the even and odd mode dispersion characteristics. Finally the same analysis is repeated for bilateral f...
Analysis of metal forming by using isogeometric elements
Özdoğan, Yasin; Darendeliler, Haluk; Department of Mechanical Engineering (2018)
In this thesis, a new numerical analysis method named as isogeometric analysis (IGA), based on usage of non-uniform rational basis spline (NURBS) basis functions is studied in order to examine the behavior of parts in the forming processes. NURBS is a mathematical modeling method used for representing any kind of curves, surfaces and 3-D shapes and it is widely used in computer aided design (CAD) software packages since its favorable and flexible nature makes modelling of complex geometries possible. Isogeo...
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
Ö. Geban and S. Ozden, “QSAR analysis of a set of benzimidazole derivatives based on their tuberculostatic activities,” PHARMAZIE, pp. 34–36, 1996, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/54447.