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Int. J. Mol. Sci., Volume 9, Issue 2 (February 2008) – 7 articles , Pages 107-197

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255 KiB  
Article
Some QSAR Studies for a Group of Sulfonamide Schiff Base as Carbonic Anhydrase CA II Inhibitors
by Erol Eroglu
Int. J. Mol. Sci. 2008, 9(2), 181-197; https://doi.org/10.3390/ijms9020181 - 26 Feb 2008
Cited by 29 | Viewed by 8526
Abstract
In the present study, quantitative structure–activity-relationship (QSAR) study on a group of sulfonamide Schiff-base inhibitors of Carbonic Anhydrase (CA) enzyme has been carried out using Codessa Pro methodology and software. Linear regression QSAR models of the biological activity (Ki) of 38 inhibitors of [...] Read more.
In the present study, quantitative structure–activity-relationship (QSAR) study on a group of sulfonamide Schiff-base inhibitors of Carbonic Anhydrase (CA) enzyme has been carried out using Codessa Pro methodology and software. Linear regression QSAR models of the biological activity (Ki) of 38 inhibitors of carbonic anhydrase CA-II isozyme were established with 12 different molecular descriptors which were selected from more than hundreds of geometrical, topological, quantum-mechanical, and electronic types of descriptors and calculated using Codessa Pro software. Among the models presented in this study, statistically the most significant one is a five-parameter equation with correlation coefficient, R2 values of ca. 0.840, and the cross-validated correlation coefficient, R2 values of ca. 0.777. The obtained models allowed us to reveal some physicochemical and structural factors, which are strongly correlated with the biological activity of the compounds. Full article
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
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339 KiB  
Article
Non-Edible Plant Oils as New Sources for Biodiesel Production
by Arjun B. Chhetri, Martin S. Tango, Suzanne M. Budge, K. Chris Watts and M. Rafiqul Islam
Int. J. Mol. Sci. 2008, 9(2), 169-180; https://doi.org/10.3390/ijms9020169 - 08 Feb 2008
Cited by 260 | Viewed by 22341
Abstract
Due to the concern on the availability of recoverable fossil fuel reserves and the environmental problems caused by the use those fossil fuels, considerable attention has been given to biodiesel production as an alternative to petrodiesel. However, as the biodiesel is produced from [...] Read more.
Due to the concern on the availability of recoverable fossil fuel reserves and the environmental problems caused by the use those fossil fuels, considerable attention has been given to biodiesel production as an alternative to petrodiesel. However, as the biodiesel is produced from vegetable oils and animal fats, there are concerns that biodiesel feedstock may compete with food supply in the long-term. Hence, the recent focus is to find oil bearing plants that produce non-edible oils as the feedstock for biodiesel production. In this paper, two plant species, soapnut (Sapindus mukorossi) and jatropha (jatropha curcas, L.) are discussed as newer sources of oil for biodiesel production. Experimental analysis showed that both oils have great potential to be used as feedstock for biodiesel production. Fatty acid methyl ester (FAME) from cold pressed soapnut seed oil was envisaged as biodiesel source for the first time. Soapnut oil was found to have average of 9.1% free FA, 84.43% triglycerides, 4.88% sterol and 1.59% others. Jatropha oil contains approximately 14% free FA, approximately 5% higher than soapnut oil. Soapnut oil biodiesel contains approximately 85% unsaturated FA while jatropha oil biodiesel was found to have approximately 80% unsaturated FA. Oleic acid was found to be the dominant FA in both soapnut and jatropha biodiesel. Over 97% conversion to FAME was achieved for both soapnut and jatropha oil. Full article
(This article belongs to the Special Issue Biofuels R&D: Securing the Planet's Future Energy Needs)
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547 KiB  
Article
Analogies Between Digital Radio and Chemical Orthogonality as a Method for Enhanced Analysis of Molecular Recognition Events
by Peter J. Edmonson, William D. Hunt, Desmond D. Stubbs and Sang-Hun Lee
Int. J. Mol. Sci. 2008, 9(2), 154-168; https://doi.org/10.3390/ijms9020154 - 08 Feb 2008
Cited by 4 | Viewed by 10470
Abstract
Acoustic wave biosensors are a real-time, label-free biosensor technology, which have been exploited for the detection of proteins and cells. One of the conventional biosensor approaches involves the immobilization of a monolayer of antibodies onto the surface of the acoustic wave device for [...] Read more.
Acoustic wave biosensors are a real-time, label-free biosensor technology, which have been exploited for the detection of proteins and cells. One of the conventional biosensor approaches involves the immobilization of a monolayer of antibodies onto the surface of the acoustic wave device for the detection of a specific analyte. The method described within includes at least two immobilizations of two different antibodies onto the surfaces of two separate acoustic wave devices for the detection of several analogous analytes. The chemical specificity of the molecular recognition event is achieved by virtue of the extremely high (nM to pM) binding affinity between the antibody and its antigen. In a standard ELISA (Enzyme-Linked ImmunoSorbent Assay) test, there are multiple steps and the end result is a measure of what is bound so tightly that it does not wash away easily. The fact that this “gold standard” is very much not real time, masks the dance that is the molecular recognition event. X-Ray Crystallographer, Ian Wilson, demonstrated more than a decade ago that antibodies undergo conformational change during a binding event[1, 2]. Further, it is known in the arena of immunochemistry that some antibodies exhibit significant cross-reactivity and this is widely termed antibody promiscuity. A third piece of the puzzle that we will exploit in our system of acoustic wave biosensors is the notion of chemical orthogonality. These three biochemical constructs, the dance, antibody promiscuity and chemical orthogonality will be combined in this paper with the notions of Int. J. Mol. Sci. 2008, 9 155 in-phase (I) and quadrature (Q) signals from digital radio to manifest an approach to molecular recognition that allows a level of discrimination and analysis unobtainable without the aggregate. As an example we present experimental data on the detection of TNT, RDX, C4, ammonium nitrate and musk oil from a system of antibody-coated acoustic wave sensors. Full article
(This article belongs to the Section Molecular Recognition)
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252 KiB  
Article
Photodynamic Effect of Hypericin on the Conformation and Catalytic Activity of Hemoglobin
by Jing Zhao, Wenying Meng, Peng Miao, Zhiguo Yu and Genxi Li
Int. J. Mol. Sci. 2008, 9(2), 145-153; https://doi.org/10.3390/ijms9020145 - 05 Feb 2008
Cited by 15 | Viewed by 9652
Abstract
Hypericin, extracted from H. perforatum, can induce the generation of reactive oxygen species by visible light irradiation, which may consequently induce the conformational change of hemoglobin. We have not only employed UV-vis spectroscopy to observe the changes of UV-vis spectra of the [...] Read more.
Hypericin, extracted from H. perforatum, can induce the generation of reactive oxygen species by visible light irradiation, which may consequently induce the conformational change of hemoglobin. We have not only employed UV-vis spectroscopy to observe the changes of UV-vis spectra of the protein, which reveals the conformational changes of the protein, but also employed electrochemical method to obtain its enhanced peroxidase activity. The photodynamic effect of hypericin on the conformation and catalytic activity of the protein has also been proven to be strongly dependent on the irradiation time, the hypericin concentration and the presence of oxygen. This work is beneficial not only to the fabrication of more sensitive hydrogen peroxide biosensor, but also to the guidance of the usage of this medicinal herb molecule, since the conformational change of the protein and the enhanced peroxidase can be easily obtained only by visible light irradiation on hypericin, the process of which is so common to happen. Full article
(This article belongs to the Special Issue Interaction of Biological Molecules)
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362 KiB  
Article
Computing the Szeged and PI Indices of VC5C7[p,q] and HC5C7[p,q] Nanotubes
by Ali Iranmanesh, Yaser Alizadeh and Bahman Taherkhani
Int. J. Mol. Sci. 2008, 9(2), 131-144; https://doi.org/10.3390/ijms9020131 - 05 Feb 2008
Cited by 27 | Viewed by 8727
Abstract
In this paper we give a GAP program for computing the Szeged and the PI indices of any graph. Also we compute the Szeged and PI indices of VC5C7[p,q] and HC5C7[p,q] nanotubes by this program. Full article
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
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475 KiB  
Article
Noncovalently Modified Carbon Nanotubes with Carboxymethylated Chitosan: A Controllable Donor-Acceptor Nanohybrid
by Dewu Long, Guozhong Wu and Guanglai Zhu
Int. J. Mol. Sci. 2008, 9(2), 120-130; https://doi.org/10.3390/ijms9020120 - 05 Feb 2008
Cited by 29 | Viewed by 9350
Abstract
We report here the modification of multiwalled carbon nanotubes (MWNTs) with a kind of polysaccharide, carboxymethylated chitosan (cmCs), and their potential usage as donor-acceptor nanohybrids. The modified composites (cmCs/MWNTs) were characterized by high-resolution TEM, FT-IR, TGA and time-resolved spectroscopy. The time-resolved spectroscopic experiments [...] Read more.
We report here the modification of multiwalled carbon nanotubes (MWNTs) with a kind of polysaccharide, carboxymethylated chitosan (cmCs), and their potential usage as donor-acceptor nanohybrids. The modified composites (cmCs/MWNTs) were characterized by high-resolution TEM, FT-IR, TGA and time-resolved spectroscopy. The time-resolved spectroscopic experiments revealed that interfacial electron transfer readily takes place between MWNTs and surface immobilized cmCs chains. The forward electron transfer is fast (> 20 ns) while the backward recombination is slow. The recombination process strongly depends on the chain length of carboxylmethylated chitosan, i.e. a shorter recombination lifetime (~1.1 µs) for the shorter-chain cmCs coated MWNTs against that of the longer-chain cmCs coated MWNTs (~3.5 µs). The results demonstrated that the cmCs/MWNTs composite may be applied as a controllable donor-acceptor nanohybrid. Full article
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887 KiB  
Article
Determination of Thermal Properties and Morphology of Eucalyptus Wood Residue Filled High Density Polyethylene Composites
by Fatih Mengeloglu and Ayse Kabakci
Int. J. Mol. Sci. 2008, 9(2), 107-119; https://doi.org/10.3390/ijms9020107 - 04 Feb 2008
Cited by 35 | Viewed by 10590
Abstract
Thermal behaviors of eucalyptus wood residue (EWR) filled recycled high density polyethylene (HDPE) composites have been measured applying the thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC). Morphology of the materials was also studied using scanning electron microscope (SEM). Addition of the EWR [...] Read more.
Thermal behaviors of eucalyptus wood residue (EWR) filled recycled high density polyethylene (HDPE) composites have been measured applying the thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC). Morphology of the materials was also studied using scanning electron microscope (SEM). Addition of the EWR into the recycled HDPE matrix reduced the starting of degradation temperature. EWR filled recycled HDPE had two main decomposition peaks, one for EWR around 350 °C and one for recycled HDPE around 460 °C. Addition of EWR did not affect the melting temperature of the recycled HDPE. Morphological study showed that addition of coupling agent improved the compatibility between wood residue and recycled HDPE. Full article
(This article belongs to the Section Biochemistry)
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