Novel Type of Tetranitrosyl Iron Salt: Synthesis, Structure and Antibacterial Activity of Complex [FeL'2(NO)2][FeL'L"(NO)2] with L'-thiobenzamide and L"-thiosulfate.

In this work a new donor of nitric oxide (NO) with antibacterial properties, namely nitrosyl iron complex of [Fe(C6H5C-SNH2)2(NO)2][Fe(C6H5C-SNH2)(S2O3)(NO)2] composition (complex I), has been synthesized and studied. Complex I was produced by the reduction of the aqueous solution of [Fe2(S2O3)2(NO)2]2- dianion by the thiosulfate, with the further treatment of the mixture by the acidified alcohol solution of thiobenzamide. Based on the structural study of I (X-ray analysis, quantum chemical calculations by NBO and QTAIM methods in the frame of DFT), the data were obtained on the presence of the NO…NO interactions, which stabilize the DNIC dimer in the solid phase. The conformation properties, electronic structure and free energies of complex I hydration were studied using B3LYP functional and the set of 6-31 + G(d,p) basis functions. The effect of an aquatic surrounding was taken into account in the frame of a polarized continuous model (PCM). The NO-donating activity of complex I was studied by the amperometry method using an "amiNO-700" sensor electrode of the "inNO Nitric Oxide Measuring System". The antibacterial activity of I was studied on gram-negative (Escherichia coli) and gram-positive (Micrococcus luteus) bacteria. Cytotoxicity was studied using Vero cells. Complex I was found to exhibit antibacterial activity comparable to that of antibiotics, and moderate toxicity to Vero cells.

Species complexes and life cycles of digenetic trematodes from the family Derogenidae.

The best way to study digenean diversity combines molecular genetic methods, life-cycle studies and elaborate morphological descriptions. This approach has been barely used for one of the most widespread digenean taxa parasitizing fish ­ the superfamily Hemiuroidea. Here, we applied the integrative approach to the hemiuroideans from the family Derogenidae parasitizing fish at the White and Barents Seas. Analysis of 28S, 18S, 5.8S rDNA, ITS2 and cox1 gene sequences from sexually adult worms (maritae) showed genetic heterogeneity for 2 derogenid species known from this area: Derogenes varicus and Progonus muelleri. Thus, 2 pairs of genetic lineages were found: DV1 and DV2, PM1 and PM2, respectively. Data from other regions indicate that 2 more lineages of D. varicus probably exist. Based on previous records from the White and Barents Seas, we hypothesized that the cercariae found in the moonsnails (family Naticidae) belong to the Derogenidae and may help to differentiate these lineages as species. According to our results, Cercaria appendiculata from Cryptonatica affinis matched DV1, similar nameless cercariae from Euspira pallida and Amauropsis islandica matched DV2, and Cercaria octocauda from C. affinis matched PM1. We provide new data on the structure of these cercariae and discuss the life-cycle pattern of the studied digeneans.

COVID-19 pandemic decision support system for a population defense strategy and vaccination effectiveness.

The year 2020 ended with a significant COVID-19 pandemic, which traumatized almost many countries where the lockdowns were restored, and numerous emotional social protests erupted. According to the World Health Organization, the global epidemiological situation in the first months of 2021 deteriorated. In this paper, the decision-making supporting system (DMSS) is proposed to be an epidemiological prediction tool. COVID-19 trends in several countries and regions, take into account the big data clouds for important geophysical and socio-ecological characteristics and the expected potentials of the medical service, including vaccination and restrictions on population migration both within the country and international traffic. These parameters for numerical simulations are estimated from officially delivered data that allows the verification of theoretical results. The numerical simulations of the transition and the results of COVID-19 are mainly based on the deterministic approach and the algorithm for processing statistical data based on the instability indicator. DMSS has been shown to help predict the effects of COVID-19 depending on the protection strategies against COVID-19 including vaccination. Numerical simulations have shown that DMSS provides results using accompanying information in the appropriate scenario.

Life cycle truncation in Digenea, a case study of Neophasis spp. (Acanthocolpidae).

Truncated life cycles may emerge in digeneans if the second intermediate host is eliminated, and the first intermediate host, the mollusc, takes up its role. To understand the causes of this type of life cycle truncation, we analyzed closely related species of the genus Neophasis (Acanthocolpidae) with three-host and two-host life cycles. The life cycle of Neophasis anarrhichae involves two hosts: wolffishes of the genus Anarhichas as the definitive host and the common whelk Buccinum undatum as the intermediate host. Neophasis oculata, a closely related species with a three-host life cycle, would be a suitable candidate for the comparison, but some previous data on its life cycle seem to be erroneous. In this study, we aimed to redescribe the life cycle of N. oculata and to verify the life cycle of N. anarrhichae using molecular and morphological methods. Putative life cycle stages of these two species from intermediate hosts were linked with adult worms from definitive hosts using ribosomal molecular data: 18S, ITS1, 5.8S-ITS2, 28S. These markers did not differ within the species and were only slightly different between them. Intra- and interspecific variability was also estimated using mitochondrial COI gene. In the constructed phylogeny Neophasis spp. formed a common clade with two other genera of the Acanthocolpidae, Tormopsolus and Pleorchis. We demonstrated that the first intermediate hosts of N. oculata were gastropods Neptunea despecta and B. undatum (Buccinoidea). Shorthorn sculpins Myoxocephalus scorpius were shown to act as the second intermediate and definitive hosts of N. oculata. The previous reconstruction of the two-host life cycle of N. anarrhichae was reaffirmed. We suggest that life cycle truncation in N. anarrhichae was initiated by an acquisition of continuous morphogenesis in the hermaphroditic generation and supported by a strong prey-predator relationship between A. lupus and B. undatum.

Diagnostic model for the society safety under COVID-19 pandemic conditions.

The aim of this paper is to develop an information-modeling method for assessing and predicting the consequences of the COVID-19 pandemic. To this end, a detailed analysis of official statistical information provided by global and national organizations is carried out. The developed method is based on the algorithm of multi-channel big data processing considering the demographic and socio-economic information. COVID-19 data are analyzed using an instability indicator and a system of differential equations that describe the dynamics of four groups of people: susceptible, infected, recovered and dead. Indicators of the global sustainable development in various sectors are considered to analyze COVID-19 data. Stochastic processes induced by COVID-19 are assessed with the instability indicator showing the level of stability of official data and the reduction of the level of uncertainty. It turns out that the number of deaths is rising with the Human Development Index. It is revealed that COVID-19 divides the global population into three groups according to the relationship between Gross Domestic Product and the number of infected people. The prognosis for the number of infected people in December 2020 and January-February 2021 shows negative events which will decrease slowly.

New type of xiphidiocercariae (Digenea: Microphalloidea) from South Vietnam.

We found unusual digenean intramolluscan stages, sporocysts and cercariae, in gastropods Sulcospira dautzenbergiana (Morelet) (Caenogastropoda: Pachychilidae) from Southern Vietnam and named them Cercaria cattieni 1. These cercariae have a stylet and thus belong to the Xiphidiata. However, such combination of characters as extremely large body size and I-shaped excretory bladder has not been found before in any other xiphidiocercariae. We obtained COI, ITS1, 5.8S + ITS2, and 28S rDNA sequences for C. cattieni 1. The latter allowed us to specify the phylogenetic position of the discovered cercariae: C. cattieni 1 falls within the superfamily Microphalloidea and is most closely grouped to Pachypsolus irroratus (Rudolphi, 1819) (Pachypsolidae), the sea turtle parasite. Information on the family Pachypsolidae is limited. Judging from the molecular phylogeny, C. cattieni 1 might be the larva of the Pachypsolidae, documented for the first time.

Effect of albumin on the transformation of dinitrosyl iron complexes with thiourea ligands.

Interaction and transformation of the mononuclear cationic dinitrosyl iron complex [Fe(SC(NH2)2)2(NO)2]+ (complex 1) upon binding with bovine serum albumin (BSA) have been explored using kinetic measurements, UV-Vis and fluorescence spectroscopy, and computational molecular modeling. BSA was found to bind up to five molecules of complex 1 per one protein molecule; as a result, the rate of NO release by complex 1 into solution decreases by a factor of 10. The binding constant of complex 1 with BSA measured by the quenching of intrinsic fluorescence of BSA is 5 × 105 М-1. Molecular docking calculations at pH = 7 have determined five-six low-energy binding sites for complex 1 at subunits I and II of BSA. The most stable protein-ligand complexes are located at the protein pockets near Cys34. The spectroscopic measurements and docking calculations have shown that the decomposition product of complex 1, the Fe(NO)2+ fragment, can form an adduct Fe(Cys34)(His39)(NO)2 (complex 2) with the coordination bonds of Fe with atoms S of Cys34 and ND of His39. The structure of complex 2 was supported by the density functional calculations of the absorption spectrum. Decomposition of complex 2 leads to nitrosylation of BSA at atom S of Cys34. Complexes 1 (bound with BSA), 2 and the nitrosylated BSA can serve as NO depot in plasma.

A new model for the spread of COVID-19 and the improvement of safety.

COVID-19 has been spreading rapidly around the world since December 2019. The main goal of this study is to develop a more effective method for diagnosing and predicting the COVID-19 spread and to evaluate the effectiveness of control measures to reduce and stop the virus spread. To this end, the COVID-19 Decision-Making System (CDMS) was developed to study disease transmission. CDMS divides the population into groups as susceptible, infected, cured and dead. The trends of the people's number in these groups have deterministic and stochastic components. The deterministic components are described by a differential equations system with parameters determined by the data reported. The stochastic components are represented as an indicator of instability that characterizes the tendency of COVID-19 spread. The simulation experiments have shown a good agreement between the CDMS estimates and the data reported in Russia and Greece. The analysis performed showed that the newly-introduced instability indicator may be the precursor to the pandemic dynamics. In this context, our results showed three potential candidates for a second wave of COVID-19 disease: USA, Russia and Brazil. Although the proportion of infected individuals in countries with high temperatures is lower than in European countries and Russia, temperature and humidity are slowly affecting the effects of the pandemic. Finally, the results presented may contribute to the urgent need to reduce the risks associated with the second wave of the COVID-19, to improve public health intervention and safety measures to be taken by various countries.

First elucidation of the life cycle in the family Brachycladiidae (Digenea), parasites of marine mammals.

Digeneans of the family Brachycladiidae are cosmopolitan parasites restricted to marine mammals. Their life cycles are unknown. Phylogenetically, Brachycladiidae are closely related to Acanthocolpidae, parasites of marine teleost fishes. Acanthocolpida typically possess three-host life cycles with gastropods of the superfamily Buccinoidea acting as the first intermediate hosts for most species, and either fishes or bivalves acting as the second intermediate hosts. A few species previously identified as Neophasis differ from other Acanthocolpidae in having naticid gastropods as first intermediate hosts, and both fishes and bivalves as second ones. We assumed that this may indicate an incorrect life cycle description and revised previous data on rediae and cercariae of Neophasis spp. from Cryptonatica affinis (Naticidae) and metacercariae from cardiid bivalves at the White Sea using molecular and morphological approaches. Sequence comparison showed that rediae and cercariae from C. affinis resembling some representatives of the genus Neophasis and metacercariae from bivalves resembling Neophasis oculata belong to the brachycladiid species Orthosplanchnus arcticus. Thus, the life cycle of O. arcticus proceeds as follows: seals serve as the definitive host, C. affinis as the first intermediate host and cardiid bivalves as the second. We found one more type of redia and cercaria in C. affinis which, by molecular evidence, also belongs to Brachycladiidae and is closely related to O. arcticus. Here we refer to them as Brachycladiidae gen. sp. 1 WS. We suggest that Brachycladiidae gen. sp. 1 WS may belong to either Orthosplanchnus or Odhneriella, with beluga whales possibly being the definitive host. Morphological features of O. arcticus and Brachycladiidae gen. sp. 1 WS cercariae are summarised and matched with published data on putatively brachycladiid cercariae. We compare and discuss the diversity of life cycle patterns among Brachycladiidae and Acanthocolpidae, and show that they differ not only in the type of definitive host, but also in both intermediate hosts.

Spin-crossover behavior of neutral iron(iii) complexes with salicylaldehyde thio-, seleno- and semicarbazone ligands: experiment and theoretical analysis.

The iron(iii) complex [Fe(Hsemsal)(semsal)]·3H2O (1) (H2semsal - salicylaldehyde semicarbazone) has been synthesized and characterized by powder and single crystal X-ray diffraction, and magnetic susceptibility measurements. Crystal structure analysis showed that the complex forms neat stacks stabilized by hydrogen-bonding through water molecules and π-π interactions between phenolate rings of ligands. The complex does not exhibit spin-crossover phenomena and remains in the high-spin state down to 2 K. DFT calculations were performed for a series of neutral Fe(iii) complexes, and the influence of the N2S2O2, N2Se2O2 and N2O4 coordination environment on the spin transition in these complexes was traced. The effect of substituents in the benzene ring of salicylaldehyde on the stabilization of the HS or LS states in complexes of this type was analyzed.

Possible progenesis in Neophasis anarrhichae (Nicoll, 1909) Bray, 1987 in the White Sea.

Neophasis anarrhichae (Nicoll, 1909) Bray, 1987, unlike the majority of acanthocolpid digeneans, has an abbreviated two-host life cycle. The reproduction of rediae, development of cercariae, and their transformation into unencysted metacercariae occur within the only intermediate host, the whelk Buccinum undatum. Normally, the metacercariae develop into sexual adults (maritae) and egg production starts when the infected whelk is eaten by a wolffish Anarhichas lupus. In the White Sea, we have found three cases of infection of B. undatum by progenetic metacercariae of N. anarrichae. These metacercariae had a fully developed and functioning hermaphroditic reproductive system, and eggs were found in their uterus. Most eggs observed in the histological sections were abortive, but some contained embryos at early stages of development. The progenetic metacercariae were similar in their morphometric characteristics to the sexual adults from the wolffish, the main differences being the size of the ovary and eggs. In order to confirm progenesis, and thus a facultative one-host life cycle in N. anarrichae, we need to prove that the eggs from metacercariae are viable.

Insights into the influence of ethylene group orientation on the iron(iii) spin state in the spin crossover complex [FeIII(Sal2-trien)].

The DFT calculations of the spin crossover complex [FeIII(Sal2-trien)]+ (1) with the following classification of conformers of 1 were performed. The study shows that rearrangements of ethylene group orientation in a coordinated ligand lead to the stabilization of the high-spin or low-spin iron(iii) state.

Effect of tidal level on abundance of symbionts in the White Sea blue mussel.

In the White Sea, the blue mussel Mytilus edulis occupies a wide range of biotopes and is associated with numerous symbiotic organisms. At some sites, mussel cover spreads continuously from the intertidal to the subtidal zone. We checked whether the patterns of infection by different associated organisms differed among the upper subtidal, zero-depth and lower intertidal zones at 3 sites in the Kandalaksha Gulf and the Onega Bay of the White Sea. Organisms belonging to 13 taxa were found in mantle cavities and tissues of blue mussels. Parasitic green algae, a sporocyst and metacercariae of 5 species of digenean trematodes occupied mussel tissues; commensal ciliates, rhabdocoelans and some free-living invertebrates were found in mantle cavities. Quantitative composition of symbiotic communities of mussels was not the same at different tidal levels: Urastoma cyprinae (commensal rhabdocoelans) were more abundant in the subtidal and zero-depth zones, while encysted metacercariae of Renicola roscovita and Himasthla sp. were more abundant at the zero-depth and intertidal zones. We suggested several hypotheses to explain this heterogeneity.

The Earth's Population Can Reach 14 Billion in the 23rd Century without Significant Adverse Effects on Survivability.

This paper presents the results obtained from the study of the sustainable state between nature and human society on a global scale, focusing on the most critical interactions between the natural and anthropogenic processes. Apart from the conventional global models, the basic tool employed herein is the newly proposed complex model entitled "nature-society system (NSS) model", through which a reliable modeling of the processes taking place in the global climate-nature-society system (CNSS) is achieved. This universal tool is mainly based on the information technology that allows the adaptive conformance of the parametric and functional space of this model. The structure of this model includes the global biogeochemical cycles, the hydrological cycle, the demographic processes and a simple climate model. In this model, the survivability indicator is used as a criterion for the survival of humanity, which defines a trend in the dynamics of the total biomass of the biosphere, taking into account the trends of the biocomplexity dynamics of the land and hydrosphere ecosystems. It should be stressed that there are no other complex global models comparable to those of the CNSS model developed here. The potential of this global model is demonstrated through specific examples in which the classification of the terrestrial ecosystem is accomplished by separating 30 soil-plant formations for geographic pixels 4° × 5°. In addition, humanity is considered to be represented by three groups of economic development status (high, transition, developing) and the World Ocean is parameterized by three latitude zones (low, middle, high). The modelling results obtained show the dynamics of the CNSS at the beginning of the 23rd century, according to which the world population can reach the level of 14 billion without the occurrence of major negative impacts.