Koi herpesvirus disease in carp

A disease in the koi carp (Cyprinus carpio koi) and the common carp (Cyprinus carpio carpio), caused by the herpesvirus and accompanied by a high mortality rate, has spread across numerous fish ponds all over the world since 1998, resulting in massive mortality and significant financial losses. The herpesvirus-like virus, called the koi herpesvirus (KHV) has been isolated and identified from the koi and the common carp in the course of the incidences of massive mortalities. The first appearance of a disease with a high mortality in the common and the koi carp caused by the koi herpesvirus (KHV) was described in 1998 in Israel and the United States of America (USA). Since that time, a large number of cases of outbreaks of this disease have been confirmed throughout the world, including the USA, Israel, and a large number of European countries. The deaths occurred seasonally, in late spring or early autumn, when the water temperature was from 18-28ºC. The most important factor of the environment that affects the occurrence and gravity of this disease is the water temperature. This disease is currently considered one of the factors that present the biggest threat to populations of the common and the koi carp. Diseased fish are disoriented, their movements uncoordinated, their breathing rapid, gills swollen, and they have local skin lesions. The virus was isolated from tissue of diseased fish and cultivated on a KF-1 (koi fin cells) cell line. Electronic microscopy examinations revealed virus identical viral particles of the Herpesviridae family. Analyses of the virion polypeptide and DNA established differences between the KHV and the previously known herpesvirus of the Cyprinida family, Herpesvirus cyprini (CHV), and the virus of the channel catfish (Channel catfish virus - CCV). In the years 2004 and 2005, high mortality was established among one-year and two-year carp fry on three fish ponds. At two ponds, the deaths occurred among one year and two-year carp fry during the spring period, when the water temperature was over 18ºC. During the autumn period, mortality was recorded among one-year carp fry at water temperatures above 23ºC. On the grounds of the determined pathomorphological changes and the high mortality during the period of the year when the temperature was above 18ºC, we suspect that KHV is also present in fish ponds in Serbia, even though the virus itself has not been isolated. The objective of this work is briefly to present the relevant data on this disease which is inflicting significant losses to carp production, to show the current distribution of this disease, the diagnostic methods, and the possibilities for the prevention and control of KHV

MOLECULAR DOCKING ANALYSES OF SOME CYCLOHEXADIENE DERIVATIVES

The molecular docking study was performed with aim to examine the inhibitory potency of two selected cyclohexadiene derivatives (cis-(1S)-3-Fluoro-3,5-cyclohexadiene-1,2-diol (1), and 1,1'-(3,5-Cyclohexadiene-1,3-diyl)dibenzene (2)). The inhibitory potency of compounds 1 and 2 was investigated toward Urokinase Type Plasminogen Activator (uPa). For this purpose AutoDock 4.0 software was used. The thermodynamic parameters achieved from molecular docking simulations, free energy of binding (ΔGbind) and inhibition constant (Ki), are analyzed and discussed. The compound 2 shows better inhibitory potency through uPa, than compound 1.Publishe

Diradical character of some fluoranthenes

It is shown that some Kekuléan fluoranthenes are diradicals and that their ground state is a triplet. In the energetically less favorable singlet state, these hydrocarbons also exhibit pronounced diradical character. The diradical character y of the compounds under investigation was estimated using the unrestricted symmetry-broken (yPUHF) and complete active space (yNOON) methods. It was found that the yPUHF values better reproduce the diradical character of the investigated hydrocarbons. It was shown that singly occupied molecular orbital (SOMO) and SOMO-1 of a diradical structure occupy different parts of space with a small shared region, resulting in a spin density distribution over the entire molecule. The spatial diradical distribution in the singlet diradical structures was examined by inspecting the HOMOs and LUMOs for a and b spin electrons. It was shown that the a-HOMO and the b-LUMO (as well as the b-HOMO and the a-LUMO) occupy practically the same part of space. In this way, there are no unpaired electrons in a singlet diradical structure, yet two of them occupy different parts of space, thus allowing the p-electrons to delocalize

Original scientific paper

Abstract: It is shown that some Kekuléan fluoranthenes are diradicals and that their ground state is a triplet. In the energetically less favorable singlet state, these hydrocarbons also exhibit pronounced diradical character. The diradical character y of the compounds under investigation was estimated using the unrestricted symmetry-broken (yPUHF) and complete active space (yNOON) methods. It was found that the yPUHF values better reproduce the diradical character of the investigated hydrocarbons. It was shown that singly occupied molecular orbital (SOMO) and SOMO-1 of a diradical structure occupy different parts of space with a small shared region, resulting in a spin density distribution over the entire molecule. The spatial diradical distribution in the singlet diradical structures was examined by inspecting the HOMOs and LUMOs for α and β spin electrons. It was shown that the α-HOMO and the β-LUMO (as well as the β-HOMO and the α-LUMO) occupy practically the same part of space. In this way, there are no unpaired electrons in a singlet diradical structure, yet two of them occupy different parts of space, thus allowing the π-electrons to delocalize

Extending the phenyl-cyclopentadienyl rule

658-662By examining the energy effect of cyclic conjugation in individual rings of acenaphthylene- and fluoranthene-type polycyclic conjugated molecules, a peculiar regularity - named the “PCP rule” - was recently discovered [Gutman, I, Đurđević J & Balaban A T, Polycycl Arom Comp, 29 (2009) 3]. According to the PCP rule, a six-membered ring which is connected to the five-membered ring by a single carbon-carbon bond increases the cyclic conjugation in the five-membered ring. An analogous regularity also exists in polycyclic conjugated species possessing an odd-membered ring of size greater than five

JSCS–3943 Original scientific paper

Effect of a ring on the cyclic conjugation in another ring: applications to acenaphthylene-type polycyclic conjugated molecules doi: 10.2298/JSC1001083

Original scientific paper Cyclic conjugation in benzo-annelated triphenylenes

Abstract: Cyclic conjugation in benzo-annelated triphenylenes was studied by means of the energy effect (ef) and the π-electron content (EC) of the six--membered rings. A regularity that was earlier discovered in the case of acenaphthylene and fluoranthene congeners is now shown to hold also for benzo-annelated triphenylenes: Benzenoid rings that are annelated angularly with regard to the central six-membered ring Z 0 of triphenylene increase the intensity of the cyclic conjugation in Z 0, whereas linearly annelated benzenoid rings decrease the cyclic conjugation in Z 0. The ef- and EC-values are strongly correlated, yet in a non-linear manner

Mehanizmi antioksidativnih reakcija alizarina sa slobodnim radikalima

Different metabolic processes as nus products form variety free radicals. Those radicals have damaging influence to people health, when they are formed in human bodies, or react as active components in reactions of nutrients decay. In this article are investigated mechanisms of radical scavenging activity of alizarin in reactions with •OH, •OOH and CH3OO• radicals. All results are obtained using DFT method. For calculations is used M06-2X functional in combination with 6-311++G(d,p) basis set. Lipid and aqueous environment are imitated. All conclusions are based on ΔH values, as thermodynamically indicator for anticipation of reaction pathway.Tokom različitih metaboličkih procesa kao nus-produkti nastaju mnoštvo slobodnih radikala . Ovi radikali imaju štetan uticaj na zdravlje ljudi, ukoliko nastaju u čovekovom organizmu, ili reaguju kao aktivne komponente u reakcijama kvarenja hrane. U ovom radu su ispitani mehanizmi antiradikalske aktivnosti alizarina u reakcijama sa •OH, •OOH i CH3OO• radikalom. Svi rezultati dobijeni su primenom DFT metode. Za izračunavanja je korišćen M06-2X funkcional u kombinaciji sa 6-311++G(d,p) bazisnim skupom. Simulirano je lipidno i vodeno okruženje. Svi zaključci bazirani su na ΔH vrednostima, kao termodinamičkom indikatoru za predviđanje reakcionog puta

Effect of a ring on the cyclic conjugation in another ring: applications to acenaphthylene-type polycyclic conjugated molecules

In a recent work, a method was developed for assessing the influence ief(G, Z0|Z1) of a ring Z1 on the energy effect of another ring Z0 in a polycyclic conjugated molecule G. Herein, a report is given of detailed numerical investigations of ief(G, Z0|Z1) aimed at the elucidation of the influence of various six-membered rings on the intensity of cyclic conjugation in the five-membered ring of acenaphthylene-type molecules. The earlier discovered regularities for cyclic conjugation in acenaphthylene-type molecules (in particular, the PCP rule and the linear rule) could thus not only be rationalized, but also a number of hitherto concealed regularities could be envisaged

Pairwise energy effects of rings in benzo-annelated perylenes

1657-1661DFT calculations have been used to corroborate two regularities resulting from the analysis of cyclic conjugation in benzo-annelated perylenes reported earlier, viz., (a) the annelation of a benzene ring in angular position increases the extent of cyclic conjugation in the central ring, and, (b) the annelation of a benzene ring in linear position decreases the extent of cyclic conjugation in the central ring of benzo-annelated perylenes [Gutman et al., Mon Chem, 135 (2004) 1389]. In addition, a new method for assessing the pairwise energy effect is used to rationalize the obtained results. In the case of benzo-annelated perylenes, the pairwise energy effect is found to be related to the total -electron energy of the two-ring-deleted conjugated fragment