Search results for: microhabitat affinities

Authors: João Cepeda

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In crafting their way between theory and practice, authors and artists seem to be always immersed in a never-ending process of relating epochs, objects, and images. Endless ‘affinities’ emerge from a somewhat unexplainable (and intimate) magnetic relation. It is through this ‘warburgian’ assessment that two of the most prominent twentieth-century modern architects from Japan and Portugal are put into perspective, focusing on their paths and thinking-practice, and on the research of their personal and professional archives. Moreover, this research especially aims its focus at essaying specifically on the possible ‘affinities’ between two of their most renowned architectural projects: the Kenzo Tange’s (demolished) Villa Seijo project in Tokyo (Japan) and Fernando Távora’s Tennis Pavilion design in Matosinhos (Portugal), respectively, side-by-side – through in-depth fieldwork in the sites, bibliographical and archival research, (unprecedented) material analysis, and final critical consideration.

Keywords: Tange, Távora, architecture, affinities

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Authors: Jin-Hong Kim

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Hydraulic analysis on microhabitat of Benthic Macro- invertebrates was performed at riparian riffles of Hongcheon River and Gapyeong Stream. As for the representative species, Ecdyonurus kibunensis, Paraleptophlebia cocorata, Chironomidae sp. and Psilotreta kisoensis iwata were chosen. They showed hydraulically different habitat types by flow velocity and particle diameters of streambed materials. Habitat conditions of the swimmers were determined mainly by the flow velocity rather than by flow depth or by riverbed materials. Burrowers prefer sand and silt, and inhabited at the riverbed. Sprawlers prefer cobble or boulder and inhabited for velocity of 0.05-0.15 m/s. Clingers prefer pebble or cobble and inhabited for velocity of 0.06-0.15 m/s. They were found to be determined mainly by the flow velocity.

Keywords: benthic macroinvertebrates, riffles, clinger, swimmer, burrower, sprawler

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Authors: Morteza Naderi

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The Persian fallow deer was considered as a globally extinct species until 1956 when a small population was rediscovered from Dez Wildlife Refuge and Karkheh Wildlife Refuge in southwestern parts of Iran. After long species rehabilitation process, the species was transplanted to Dasht-e-Naz Wildlife Refuge in northern Iran, and from where, follow deer was introduced to the different selected habitats such as Ashk Island in Lake Uromiyeh National Park. During 12 years, (from 1978 to 1989) 58 individuals (25 males and 33 females) were transferred to Ask Island. The main threat to the established population was related to the freshwater shortage and existing just one single trough such as high mortality rate of adult males during rutting season, snake biting and dilutional hyponatremia. Desiccation of Lake Uromiyeh in recent years raised new challenges to the conservation process, as about 80 individuals, nearly one third of the population were died in 2011. Connection of Island to the mainland caused predators’ accessibility (such as wolf and Jackal) to the Ask Island and higher mortality because of follow deer attraction to the surrounding mainland farms. Conservation team faced such new challenges that may cause introduction plan to be probably failed. Investigations about habitat affinities and carrying capacity are the main basic researches in the management and conservation of the species. Logistic regression analysis showed that the presence of the different fresh water resources as well as Allium akaka and Pistacia atlantica are the main environmental variables affect Follow deer habitat selection. Habitat carrying capacity analysis both in summer and winter seasons indicated that Ashk Island can support 240±30 of Persian follow deer.

Keywords: carrying capacity, follow deer, lake Uromiyeh, microhabitat affinities, population oscillation, predation, sex ratio

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Authors: Imen Labidi, Said Nouira

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Dung beetles Scarabaeides of Tunisia constitute a major component of soil fauna, especially in the Mediterranean region. In the first phase of the present study, an intensive investigation of this group following the gathering of all the bibliographic, museological data and based on a recent collection of 17020 specimens in 106 localities in Tunisia, allowed to confirm with certainty the presence of 94 species distributed in 43 genera, 4 families and 3 sub-families. Only 81 species distributed in 38 genres, 4 families, and 3 sub-families, have been found during our prospections. The population of dung beetles Scarabaeides is composed of 58% of Aphodiidae, 39.51% of Scarabaeidae, and 8.64% of Geotrupidae. Biogeographic affinities of the species were determined and showed that 42% of the identified species have a wide Palaearctic distribution, the endemism is very low, only 3 species are endemic to Tunisia Mecynodes demoflysi, Neobodilus marani, and Thorectes demoflysi, 29 species have a wide distribution, 35 are northern and 17 are southern species. Moreover, others are dependent on very specific Biotopes like Sisyphus schaefferi linked to the northwest of Tunisia and Scarabaeus semipunctatus related to the coastal area north of Tunisia.

Keywords: dung beetles, Tunisia, composition, biogeography

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Authors: Lynn Lehmann, Dinorah Leyva, Ana Lazic, Stefan Duhr, Philipp Baaske

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Characterization of biomolecular interactions, such as protein-protein, protein-nucleic acid or protein-small molecule, provides critical insights into cellular processes and is essential for the development of drug diagnostics and therapeutics. Here we present a novel, label-free, and tether-free technology to analyze picomolar to millimolar affinities of biomolecular interactions by Microscale Thermophoresis (MST). The entropy of the hydration shell surrounding molecules determines thermophoretic movement. MST exploits this principle by measuring interactions using optically generated temperature gradients. MST detects changes in the size, charge and hydration shell of molecules and measures biomolecule interactions under close-to-native conditions: immobilization-free and in bioliquids of choice, including cell lysates and blood serum. Thus, MST measures interactions under close-to-native conditions, and without laborious sample purification. We demonstrate how MST determines the picomolar affinities of antibody::antigen interactions, and protein::protein interactions measured from directly from cell lysates. MST assays are highly adaptable to fit to the diverse requirements of different and complex biomolecules. NanoTemper´s unique technology is ideal for studies requiring flexibility and sensitivity at the experimental scale, making MST suitable for basic research investigations and pharmaceutical applications.

Keywords: biochemistry, biophysics, molecular interactions, quantitative techniques

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Authors: Junie B. Billones, Maria Constancia O. Carrillo, Voltaire G. Organo, Stephani Joy Y. Macalino, Inno A. Emnacen, Jamie Bernadette A. Sy

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The drug discovery and development process is generally known to be a very lengthy and labor-intensive process. Therefore, in order to be able to deliver prompt and effective responses to cure certain diseases, there is an urgent need to reduce the time and resources needed to design, develop, and optimize potential drugs. Computer-aided drug design (CADD) is able to alleviate this issue by applying computational power in order to streamline the whole drug discovery process, starting from target identification to lead optimization. This drug design approach can be predominantly applied to diseases that cause major public health concerns, such as tuberculosis. Hitherto, there has been no concrete cure for this disease, especially with the continuing emergence of drug resistant strains. In this study, CADD is employed for tuberculosis by first identifying a key enzyme in the mycobacterium’s metabolic pathway that would make a good drug target. One such potential target is the lipoate protein ligase B enzyme (LipB), which is a key enzyme in the M. tuberculosis metabolic pathway involved in the biosynthesis of the lipoic acid cofactor. Its expression is considerably up-regulated in patients with multi-drug resistant tuberculosis (MDR-TB) and it has no known back-up mechanism that can take over its function when inhibited, making it an extremely attractive target. Using cutting-edge computational methods, compounds from AnalytiCon Discovery Natural Derivatives database were screened and docked against the LipB enzyme in order to rank them based on their binding affinities. Compounds which have better binding affinities than LipB’s known inhibitor, decanoic acid, were subjected to in silico toxicity evaluation using the ADMET and TOPKAT protocols. Out of the 31,692 compounds in the database, 112 of these showed better binding energies than decanoic acid. Furthermore, 12 out of the 112 compounds showed highly promising ADMET and TOPKAT properties. Future studies involving in vitro or in vivo bioassays may be done to further confirm the therapeutic efficacy of these 12 compounds, which eventually may then lead to a novel class of anti-tuberculosis drugs.

Keywords: pharmacophore, molecular docking, lipoate protein ligase B (LipB), ADMET, TOPKAT

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Authors: Leila Ramezani, Mohammad Saeid Mossadegh

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Different uses of land by humans alter the physico chemical characteristics of the soil and affect the soil microhabitat. The objective of this study was to evaluate the influence of tillage in three different human land uses on microarthropods biodiversity in Khuzestan province, southwest of Iran. Three microhabitats including a permanent grassland with old Date-Palms around and no till system, and two wheat fields, one with conservative agricultural practices and low till system and the other with conventional agricultural practices (deep tillage), were compared for the biodiversity of the two main groups of soil microarthropods (Oribatida and Collembola). Soil samples were collected from the top to a depth of 15 cm bimonthly during a period of two years. Significant differences in the biodiversity index of microarthropods were observed between the different tillage systems (F = 36.748, P =0.000). Indeed, analysis of species diversity showed that the diversity index at the conservative field with low till (2.58 ± 0.01) was higher (p < 0.05) than the conventional tilled field (2.45 ± 0.08) and the diversity of natural grassland was the highest (2.79 ± 0.19, p < 0.05). Indeed, the index of biodiversity and population abundance differed significantly in different seasons (p < 0.00).

Keywords: biodiversity, Collembola, microarthropods, Oribatida

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Authors: Leanda Denise Mason, Philip William Bateman, Grant Wardell-Johnson

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Ecological traps attract biota to low-quality habitats. Landscape traps are zones caught in a vortex of spiraling degradation. Here, we demonstrate how short-range endemic traits may make such taxa vulnerable to ecological and landscape traps. Three short-range endemic mygalomorph spider species were used in this study. Mygalomorphs can be long-lived ( > 40 years) and select sites for permanent burrows in their early dispersal phase. Spiderlings from two species demonstrated choice for microhabitats that correspond to where adults typically occur. An invasive veldt grass microhabitat was selected almost exclusively by spiderlings of the third species. Habitat dominated by veldt grass has lower prey diversity and abundance than undisturbed habitats and therefore acts as an ecological trap for this species. Furthermore, as a homogenising force, veldt grass can spread to form a landscape trap in naturally heterogeneous ecosystems. Selection of specialised microhabitats of short-range endemics may explain high extinction rates in old, stable landscapes undergoing (human-induced) rapid change.

Keywords: biotic homogenization, invasive species, mygalomorph, short-range endemic

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Authors: Sudhir Kumar Sharma, Abiy D. Woldetsadik, Mazin Magzoub, Ramesh Jagannathan

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It is well known that bioactive ceramics exhibit specific biological affinities, especially in the area of tissue re-generation. In this context, we report the development of an eminently scalable, novel, supercritical CO₂ based process for the fabrication of hierarchically porous 'soft' CaCO₃ scaffolds. Porosity at the macro, micro, and nanoscales was obtained through process optimization of the so-called 'coffee-ring effect'. Exposure of these CaCO₃ scaffolds to monocytic THP-1 cells yielded negligible levels of tumor necrosis factor-alpha (TNF-α) thereby confirming the lack of immunogenicity of the scaffolds. ECM protein treatment of the scaffolds showed enhanced adsorption comparable to standard control such as glass. In vitro studies using osteoblast precursor cell line, MC3T3, also demonstrated the cytocompatibility of hierarchical porous CaCO₃ scaffolds.

Keywords: supercritical CO2, CaCO3 scaffolds, coffee-ring effect, ECM proteins

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Authors: Abdulnasser S. Saleh

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The importance of metal-semiconductor interfaces comes from the fact that most electronic devices are interconnected using metallic wiring that forms metal–semiconductor contacts. The properties of these contacts can vary considerably depending on the nature of the interface with the semiconductor. Variable-energy positron annihilation spectroscopy has been applied to study interfaces in Al/Si, Au/Si, and Au/GaAs structures. A computational modeling by ROYPROF program is used to analyze Doppler broadening results in order to determine kinds of regions that positrons are likely to sample. In all fittings, the interfaces are found 1 nm thick and act as an absorbing sink for positrons diffusing towards them and may be regarded as highly defective. Internal electric fields were found to influence positrons diffusing to the interfaces and unable to force them cross to the other side. The materials positron affinities are considered in understanding such motion. The results of these theoretical fittings have clearly demonstrated the sensitivity of interfaces in any fitting attempts of analyzing positron spectroscopy data and gave valuable information about metal-semiconductor interfaces.

Keywords: interfaces, semiconductor, positron, defects

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Authors: Dileep Kumar, Janhavi Ramchandra Rao Kumar, Rao

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COVID-19 has ravaged the globe, and it is spreading its Spectre day by day. In the absence of established drugs, this disease has created havoc. Some of the infected persons are symptomatic or asymptomatic. The respiratory system, cardiac system, digestive system, etc. in human beings are affected by this virus. In our present investigation, we have undertaken a study of the Indian Ayurvedic herb, Ocimum sanctum against SARS-CoV-2 using molecular docking and dynamics studies. The docking analysis was performed on the Glide module of Schrödinger suite on two different proteins from SARS-CoV-2 viz. NSP15 Endoribonuclease and spike receptor-binding domain. MM-GBSA based binding free energy calculations also suggest the most favorable binding affinities of carvacrol, β elemene, and β caryophyllene with binding energies of −61.61, 58.23, and −54.19 Kcal/mol respectively with spike receptor-binding domain and NSP15 Endoribonuclease. It rekindles our hope for the design and development of new drug candidates for the treatment of COVID19.

Keywords: molecular docking, COVID-19, ocimum sanctum, binding energy

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Authors: M. J. Matulino, Carissa Ganong, Mark Mills, Jazmine Harry

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Large Woody Debris (LWD), defined as wooden debris with a diameter of at least 10 cm and a length of 2 m, serves as a crucial resource and habitat for aquatic organisms. While research on the ecological impacts of LWD has been conducted in temperate streams, LWD's influence on tropical stream biodiversity remains understudied, making this investigation particularly valuable for future conservation efforts. The Sura River in La Selva Biological Station includes both LWD and open channel sites. We sampled paired LWD and open-channel sites using minnow traps, Promar traps, and dip nets. Vertebrates were identified as species, while macroinvertebrates were identified to order level. We quantified abundance, richness, and Shannon diversity at each. We captured a total of 467 individuals, including 2 turtles, 17 fishes, 1 freshwater crab, 39 shrimp, and 408 other macroinvertebrates. Total abundance was significantly higher in LWD sites. Species richness was marginally higher in LWD sites, but the Shannon diversity index did not differ significantly with habitat. Shrimp (Macrobrachium olfersi) length was significantly higher in LWD areas. Increased food resources and microhabitat availability could contribute to higher abundance, richness, and organismal size in LWD environments. This study fills a critical gap by investigating LWD effects in a tropical environment, providing valuable insights for conservation efforts and the preservation of aquatic biodiversity.

Keywords: large woody debris (LWD), aquatic organisms, ecological impacts, tropical stream biodiversity, conservation efforts

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Authors: T. Zaki, Fathi S. Soliman

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Desulfurization process is required by most, if not all refineries, to achieve ultra-low sulfur fuel, that contains less than 10 ppm sulfur. A lot of research works and many effective technologies have been studied to achieve deep desulfurization process in moderate reaction environment, such as adsorption desulfurization (ADS), oxidative desulfurization (ODS), biodesulfurization and extraction desulfurization (EDS). Extraction desulfurization using deep eutectic solvents (DESs) is considered as simple, cheap, highly efficient and environmentally friend process. In this work, four DESs were designed and synthesized. Choline chloride (ChCl) was selected as typical hydrogen bond acceptors (HBA), and ethylene glycol (EG), glycerol (Gl), urea (Ur) and thiourea (Tu) were selected as hydrogen bond donors (HBD), from which a series of deep eutectic solvents were synthesized. The experimental data showed that the synthesized DESs showed desulfurization affinities towards the thiophene species in cyclohexane solvent. Ethylene glycol molecules showed more affinity to create hydrogen bond with thiophene instead of choline chloride. Accordingly, ethylene glycol choline chloride DES has the highest extraction efficiency.

Keywords: DES, desulfurization, green solvent, extraction

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Authors: Sri Mahan Borah

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The issue of migration and displacement is considered so sensitive that states have often linked it with their sovereignty, independence and even existence. Therefor, even in the era of globalisation no nation-state is ready to compromise with its territorial boundaries. The problem of migration and displacement has generated a range of socio-political, economic, ethnic, and communal tensions in India in general and northeastern States in particular. In such situation it becomes unpreventable to look over the issue so that a viable elucidation may emerge. The present paper is an attempt to understand the impact of Bangladeshi and Nepali migration to North-Eastern states of India through historical and analytical methods. In this course it will look into the emergence of the migration and displacement problem, its causes, impacts on security and other issues of national interest especially when the migration is illegal and poses multi-layered challenges to the Indian state. The nature of migration from these countries to India has been dissimilar. This is because of their different historical backgrounds, geographical variants, ethno-religious affinities, political systems and bilateral arrangements with India. It concludes inter alia that, India’s borders with Bangladesh and Nepal must be regulated and that resident migrants need to be strategically dealt with, keeping in mind age-old relationships with these countries and, more importantly, the nature and construct of our geography.

Keywords: migration, displacement, North-East, India

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Authors: Peace Liz Sasha Musonge

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Behavioral aspects of species nutrition such as feeding methods and food type are archetypal biological traits signifying how species have adapted to their environment. This concept of functional feeding groups (FFG) analysis is currently used to ascertain the trophic levels of the aquatic food web in a specific microhabitat. However, in Eastern Africa, information about the FFG classification of benthic macroinvertebrates in highland rivers and streams is almost absent, and existing studies have fragmented datasets. For this reason, we carried out a robust study to determine the feed type, trophic level and FFGs, of 56 macroinvertebrate taxa (identified to family level) from Albertine rift valley streams. Our findings showed that all five major functional feeding groups were represented; Gatherer Collectors (GC); Predators (PR); shredders (SH); Scrapers (SC); and Filterer collectors. The most dominant functional feeding group was the Gatherer Collectors (GC) that accounted for 53.5% of the total population. The most abundant (GC) families were Baetidae (7813 individuals), Chironomidae NTP (5628) and Caenidae (1848). Majority of the macroinvertebrate population feed on Fine particulate organic matter (FPOM) from the stream bottom. In terms of taxa richness the Predators (PR) had the highest value of 24 taxa and the Filterer Collectors group had the least number of taxa (3). The families that had the highest number of predators (PR) were Corixidae (1024 individuals), Coenagrionidae (445) and Libellulidae (283). However, Predators accounted for only 7.4% of the population. The findings highlighted the functional feeding groups and habitat type of macroinvertebrate communities along an altitudinal gradient.

Keywords: trophic levels, functional feeding groups, macroinvertebrates, Albertine rift

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Authors: Cristine P. Canlas, Crislene Mae L. Gever, Patricia Bea R. Rosialda, Ma. Nina Regina M. Quibod, Perry Archival C. Buenavente, Normandy M. Barbecho, Cynthia Adeline A. Layusa, Michael Day

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Invasive plants have an impact on global biodiversity and ecosystem function, and their management is a complex and formidable task. Two of these invasive plant species, Lantana camara and Chromolaena odorata, are found in the Philippines. Lantana camara has the ability to suppress the growth of and outcompete neighboring plants. Chromolaena odorata causes serious agricultural and economical damage and causes fire hazards during dry season. In addition, both species has been reported to poison livestock. One of the known global management strategies to control invasive plants is the introduction of biological control agents. These natural enemies of the invasive plants reduce population density and impacts of the invasive plants, resulting in the balance of the nature in their invasion. Through secondary data sources, interviews, and field validation (e.g. microhabitat searches, sweep netting, opportunistic sampling, photo-documentation), we investigated whether the biocontrol agents previously released by the Philippine Coconut Authority (PCA) in their Davao Research Center to control these invasive plants are still present and are affecting their respective host weeds. We confirm the presence of the biocontrol agent of L. camara, Uroplata girardi, which was introduced in 1985, and Cecidochares connexa, a biocontrol agent of C. odorata released in 2003. Four other biocontrol agents were found to affect L. camara. Signs of damage (e.g. stem galls in C. odorata, and leaf mines in L. camara) signify that these biocontrol agents have successfully established outside of their release site in Davao. Further investigating the extent of the spread of these biocontrol agents in the Philippines and their damage to the two weeds will contribute to the management of invasive plant species in the country.

Keywords: invasive alien species, biological control agent, entomology, worst weeds

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Authors: Sakina Fatima, Joseph-Patrick W. E. Clarke, Patricia A. Thibault, Subha Kalyaanamoorthy, Michael Levin, Aravindhan Ganesan

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Heteronuclear ribonucleoprotein (hnRNPA1 or A1) is associated with the pathology of different diseases, including neurological disorders and cancers. In particular, the aggregation and dysfunction of A1 have been identified as a critical driver for neurodegeneration (NDG) in Multiple Sclerosis (MS). Structurally, A1 includes a low-complexity domain (LCD) and two RNA-recognition motifs (RRMs), and their interdomain coordination may play a crucial role in A1 aggregation. Previous studies propose that RNA-inhibitors or nucleoside analogs that bind to RRMs can potentially prevent A1 self-association. Therefore, molecular-level understanding of the structures, dynamics, and nucleotide interactions with A1 RRMs can be useful for developing therapeutics for NDG in MS. In this work, a combination of computational modelling and biochemical experiments were employed to analyze a set of RNA-A1 RRM complexes. Initially, the atomistic models of RNA-RRM complexes were constructed by modifying known crystal structures (e.g., PDBs: 4YOE and 5MPG), and through molecular docking calculations. The complexes were optimized using molecular dynamics simulations (200-400 ns), and their binding free energies were computed. The binding affinities of the selected complexes were validated using a thermal shift assay. Further, the most important molecular interactions that contributed to the overall stability of the RNA-A1 RRM complexes were deduced. The results highlight that adenine and guanine are the most suitable nucleotides for high-affinity binding with A1. These insights will be useful in the rational design of nucleotide-analogs for targeting A1 RRMs.

Keywords: hnRNPA1, molecular docking, molecular dynamics, RNA-binding proteins

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Authors: Hari Bezwada, Michelle Cheon, Ryan Divan, Hannah Escritor, Michelle Kagramian, Isha Korgaonkar, Maya MacAdams, Udgita Pamidigantam, Richard Pilny, Eleanor Race, Angadh Singh, Nathan Zhang, LeeAnn Nguyen, Fina Liotta

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Malaria is a deadly disease caused by the Plasmodium parasite, which continues to develop resistance to current antimalarial drugs. In this research project, the effectiveness of numerous thiazole derivatives was explored in inhibiting the PfPKG, a crucial part of the Plasmodium life cycle. This study involved the synthesis of six thiazole-derived amides to inhibit the PfPKG pathway. Nuclear Magnetic Resonance (NMR) spectroscopy and Infrared (IR) spectroscopy were used to characterize these compounds. Furthermore, AutoDocking software was used to predict binding affinities of these thiazole-derived amides in silico. In silico, compound 6 exhibited the highest predicted binding affinity to PfPKG, while compound 5 had the lowest affinity. Compounds 1-4 displayed varying degrees of predicted binding affinity. In-vitro, it was found that compound 4 had the best percent inhibition, while compound 5 had the worst percent inhibition. Overall, all six compounds had weak inhibition (approximately 30-39% at 10 μM), but these results provide a foundation for future drug discovery experiments.

Keywords: Medicinal Chemistry, Malaria, drug discovery, PfPKG, Thiazole, Plasmodium

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Authors: Milica Karadzic, Lidija Jevric, Sanja Podunavac-Kuzmanovic, Strahinja Kovacevic, Sinisa Markov, Aleksandar Okljesa, Andrea Nikolic, Marija Sakac, Katarina Penov Gasi

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This study considered the microbiological activity determination and molecular docking study for selected steroid derivatives of biomedical importance. Minimal inhibitory concentration (MIC) was determined for steroid derivatives against Staphylococcus aureus using macrodilution method. Some of the investigated steroid derivatives express bacteriostatic effect against Staphylococcus aureus. Molecular docking approaches are the most widely used techniques for predicting the binding mode of a ligand. Molecular docking study was done for steroid derivatives for androgen receptor negative prostate cancer cell line (PC-3) toward Human Cytochrome P450 CYP17A1. The molecules that had the smallest experimental IC50 values confirmed their ability to dock into active place using suitable molecular docking procedure. The binding disposition of those molecules was thoroughly investigated. Microbiological analysis and molecular docking study were conducted with aim to additionally characterize selected steroid derivatives for future investigation regarding their biological activity and to estimate the binding-affinities of investigated derivatives. This article is based upon work from COST Action (TD1305), supported by COST (European Cooperation and Science and Technology).

Keywords: binding affinity, minimal inhibitory concentration, molecular docking, pc-3 cell line, staphylococcus aureus, steroids

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Authors: Saqib Ali, Man-Qun Wang

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The Japanese pine sawyer, Monochamus alternatus Hope (Coleoptera: Cerambycidae), is a major pest of pines and it is also the key vector of the exotic pinewood nematode in China. In the present study, we cloned, expressed, and purified a chemosensory protein (CSP) in M. alternatus. We surveyed its expression in various developmental stages of male and female adult tissues and determined its binding affinities for different pine volatiles using a competitive binding fluorescence assay. A CSP known as CSP5 in M. alternatus was obtained from an antennal cDNA library and expressed in Escherichia coli. Quantitative reverse transcription polymerase chain reaction results indicated that the CSP5 gene was mainly expressed in male and female antennae. Competitive binding assays were performed to test the binding affinity of recombinant CSP5 to 13 odour molecules of pine volatiles. The results showed that CSP5 showed very strong binding abilities to myrcene, (+)-β-pinene, and (−)-isolongifolene, whereas the volatiles 2-methoxy-4-vinylphenol, p-cymene, and (+)-limonene oxide have relatively weak binding affinity at pH 5.0. Three volatiles myrcene, (+)-β-pinene, and (−)-isolongifolene may play crucial roles in CSP5 binding with ligands, but this needs further study for confirmation. The sensitivity of insect to host plant volatiles can effectively be used to control and monitor the population through mass trapping as part of integrated pest management programs.

Keywords: olfactory-specific protein, volatiles, competitive binding assay, expression characteristics, qPCR

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Authors: Elena K. Schneider, Johnny X. Huang, Vincenzo Carbone, Mark Baker, Mohammad A. K. Azad, Matthew A. Cooper, Jian Li, Tony Velkov

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Ivacaftor is a novel CF trans-membrane conductance regulator (CFTR) potentiator that improves the pulmonary function for cystic fibrosis patients bearing a G551D CFTR-protein mutation. Because ivacaftor is highly bound (>97%) to plasma proteins, there is the strong possibility that co-administered CF drugs that compete for the same plasma protein binding sites and impact the free drug concentration. This in turn could lead to drastic changes in the in vivo efficacy of ivacaftor and therapeutic outcomes. This study compares the binding affinity of ivacaftor and co-administered CF drugs for human serum albumin (HSA) and α1-acid glycoprotein (AGP) using surface plasmon resonance and fluorimetric binding assays that measure the displacement of site selective probes. Due to their high plasma protein binding affinities, drug-drug interactions between ivacaftor are to be expected with ducosate, montelukast, ibuprofen, dicloxacillin, omeprazole and loratadine. The significance of these drug-drug interactions is interpreted in terms of the pharmacodynamic/pharmacokinetic parameters and molecular docking simulations. The translational outcomes of the data are presented as recommendations for a staggered treatment regimen for future clinical trials which aims to maximize the effective free drug concentration and clinical efficacy of ivacaftor.

Keywords: human α-1-acid glycoprotein, binding affinity, human serum albumin, ivacaftor, cystic fibrosis

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Authors: Tivani Phosa Mashamba-Thompson, Mahmoud E. S. Soliman

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To date, the cause of neurodegeneration is not well understood and diseases that stem from neurodegeneration currently have no known cures. Cathepsin B (CB) enzyme is known to be involved in the production of peptide neurotransmitters and toxic peptides in neurodegenerative diseases (NDs). CA-074Me is a membrane-permeable irreversible selective cathepsin B (CB) inhibitor as confirmed by in vivo studies. Due to the lack of the crystal structure, the binding mode of CA-074Me with the human CB at molecular level has not been previously reported. The main aim of this study is to gain an insight into the binding mode of CB CA-074Me to human CB using various computational tools. Herein, molecular dynamics simulations, binding free energy calculations and per-residue energy decomposition analysis were employed to accomplish the aim of the study. Another objective was to identify novel CB inhibitors based on the structure of CA-074Me using fragment based drug design using scaffold hoping drug design approach. Results showed that two of the designed ligands (hit 1 and hit 2) were found to have better binding affinities than the prototype inhibitor, CA-074Me, by ~2-3 kcal/mol. Per-residue energy decomposition showed that amino acid residues Cys29, Gly196, His197 and Val174 contributed the most towards the binding. The Van der Waals binding forces were found to be the major component of the binding interactions. The findings of this study should assist medicinal chemist towards the design of potential irreversible CB inhibitors.

Keywords: cathepsin B, scaffold hopping, docking, molecular dynamics, binding-free energy, neurodegerative diseases

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Authors: J. K. Ebigwai, E. Asuquo

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Systematic affinities among Cucurbitaceae members are highly debatable as exemplified by diverging views on their phylogenies. Worst still is the overriding reliance on morphometric marker in the delimitation of cucurbitoideae members. Considerable symplesiomorphic and synapmorphic character states have been observed among some members of same genera than do with some members of other genera. The broad study aims at establishing phylogenies among species of Cucumis (Melothrieae), Momordica, Telfairia (Jolliffieae), Trichosanthes (Trichosantheae), Citrullus, Lagenaria, Luffa (Benincaseae) and Cucurbita (Cucurbita) using anatomical, cytological, Palynological, serological, and phytolith markers. However, this paper shall present preliminary findings on the phytolith character states for Cucumis melo, Momordica charantia, Telfairia occidentales, Trichosanthes dioica, Citrullus vulgaris, Lagenaria siceraria, Luffa cylindrical, Cucurbita pepo and Cucurbita maxima. Heavy liquid floatation method was employed in the extraction of the phytolith matter from the leaf tissues of these species. The result revealed that a bilobate short cell and a trapeziform sinuate form were absent in all the species except in Cucumis melo, Citrullus vulgaris and Lagenaria siceraria. Also a globular granulate form was observed exclusively in Telfairia occidentales, Cucurbita maxima, Momordica charantia and Luffa cylindrical. Other forms of phytolith observed were not diagnostic as they were not species specific. The results tentatively suggests a closer examination of the existing classification system.

Keywords: bilobate short cell, cucums, phytolith, telfairia, trapeziform sinuate

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Authors: Bhuvanesh Baniya

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Alzheimer disease is illnesses that are responsible for neuronal cell death and resulting in lifelong cognitive problems. Due to their unclear mechanism, there are no effective drugs available for the treatment. For a long time, herbal drugs have been used as a role model in the field of the drug discovery process. Holy basil in the Indian medicinal system (Ayurveda) is used for several neuronal disorders like insomnia and memory loss for decades. This study aims to identify active components of holy basil as potential inhibitors for the treatment of Alzheimer disease. To fulfill this objective, the Network pharmacology approach, gene ontology, pharmacokinetics analysis, molecular docking, and molecular dynamics simulation (MDS) studies were performed. A total of 7 active components in holy basil, 12 predicted neurodegenerative targets of holy basil, and 8063 Alzheimer-related targets were identified from different databases. The network analysis showed that the top ten targets APP, EGFR, MAPK1, ESR1, HSPA4, PRKCD, MAPK3, ABL1, JUN, and GSK3B were found as significant target related to Alzheimer disease. On the basis of gene ontology and topology analysis results, APP was found as a significant target related to Alzheimer’s disease pathways. Further, the molecular docking results to found that various compounds showed the best binding affinities. Further, MDS top results suggested could be used as potential inhibitors against APP protein and could be useful for the treatment of Alzheimer’s disease.

Keywords: holy basil, network pharmacology, neurodegeneration, active phytochemicals, molecular docking and simulation

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Authors: Varinder Singh

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The primitive man had not known anything like human rights. In the later centuries of human progress with the development of scientific and technological knowledge, the growth of population and the tremendous changes in the human environment, the laws of nature that maintained the Eco-balance crumbled. The race for better and comfortable life landed mankind in a vicious circle. It created environmental imbalance, unplanned and uneven development, breakdown of self-sustaining village economy, mushrooming of shanty towns and slums, widening the chasm between the rich and the poor, over-exploitation of natural resources, desertification of arable lands, pollution of different kinds, heating up of earth and depletion of ozone layer. Modem International Life has been deeply marked and transformed by current endeavors to meet the needs and fulfill the requirements of protection of human person and of the environment. Such endeavors have been encouraged by the widespread recognition that protection of human being and the environment reflects common superior values and constitutes a common concern of mankind. The parallel evolutions of human rights protection and environmental protection disclose some close affinities. There was the occurrence of process of internationalization of both human rights protection and environmental protection, the former beginning with the 1948 Universal Declaration of Human Rights, the latter with the 1972 Stockholm Declaration on the Human Environment.It is now well established that it is the basic human right of every individual to live in a pollution free environment with full human dignity. The judiciary has so far pronounced a number of judgments in this regard. The Supreme Court in view of various laws relating to environment protection and the constitutional provision has held that right to pollution free environment. Article-21 is the heart of the fundamental rights and has received expanded meanings from time to time.

Keywords: human rights, law, environment, polluter

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Authors: Driss Cherqaoui, Nouhaila Ait Lahcen, Ismail Hdoufane, Mehdi Oubahmane, Wissal Liman, Christelle Delaite, Mohammed M. Alanazi

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The Ebola virus is a highly contagious and deadly pathogen that causes Ebola virus disease. The Ebola virus glycoprotein (EBOV-GP) is a key factor in viral entry into host cells, making it a critical target for therapeutic intervention. Using a combination of computational approaches, this study focuses on the identification of natural compounds that could serve as potent inhibitors of EBOV-GP. The 3D structure of EBOV-GP was selected, with missing residues modeled, and this structure was minimized and equilibrated. Two large natural compound databases, COCONUT and NPASS, were chosen and filtered based on toxicity risks and Lipinski’s Rule of Five to ensure drug-likeness. Following this, a pharmacophore model, built from 22 reported active inhibitors, was employed to refine the selection of compounds with a focus on structural relevance to known Ebola inhibitors. The filtered compounds were subjected to virtual screening via molecular docking, which identified ten promising candidates (five from each database) with strong binding affinities to EBOV-GP. These compounds were then validated through molecular dynamics simulations to evaluate their binding stability and interactions with the target. The top three compounds from each database were further analyzed using ADMET profiling, confirming their favorable pharmacokinetic properties, stability, and safety. These results suggest that the selected compounds have the potential to inhibit EBOV-GP, offering new avenues for antiviral drug development against the Ebola virus.

Keywords: EBOV-GP, Ebola virus glycoprotein, high-throughput drug screening, molecular docking, molecular dynamics, natural compounds, pharmacophore modeling, virtual screening

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Authors: Salma E. Ahmed

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Since the mid 50’s, enormous attention has been paid towards nanocarriers and their applications in drug and gene delivery. Among these vesicles, liposomes and micelles have been heavily investigated due to their many advantages over other types. Liposomes, for instance, are mostly distinguished by their ability to encapsulate hydrophobic, hydrophilic and amphiphilic drugs. Micelles, on the other hand, are self-assembled shells of lipids, amphiphilic or oppositely charged block copolymers that, once exposed to aqueous media, can entrap hydrophobic agents, and possess prolonged circulation in the bloodstream. Both carriers are considered compatible and biodegradable. Nevertheless, they have limited stabilities, chemical versatilities, and drug encapsulation efficiencies. In order to overcome these downsides, strategies for optimizing a novel drug delivery system that has the architecture of liposomes and polymeric characteristics of micelles have been evolved. Polymersomes are vehicles with fluidic cores and hydrophobic shells that are protected and isolated from the aqueous media by the hydrated hydrophilic brushes which give the carrier its distinctive polymeric bilayer shape. Similar to liposomes, this merit enables the carrier to encapsulate a wide range of agents, despite their affinities and solubilities in water. Adding to this, the high molecular weight of the amphiphiles that build the body of the polymersomes increases their colloidal and chemical stabilities and reduces the permeability of the polymeric membranes, which makes the vesicles more protective to the encapsulated drug. These carriers can also be modified in ways that make them responsive when targeted or triggered, by manipulating their composition and attaching moieties and conjugates to the body of the carriers. These appealing characteristics, in addition to the ease of synthesis, gave the polymersomes greater potentials in the area of drug delivery. Thus, their design and characterization, in comparison with liposomes and micelles, are briefly reviewed in this work.

Keywords: controlled release, liposomes, micelles, polymersomes, targeting

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Authors: Ruqaiya Khalil, Saman Usmani, Zaheer Ul-Haq

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The accurate characterization of ligand binding affinity is indispensable for designing molecules with optimized binding affinity. Computational tools help in many directions to predict quantitative correlations between protein-ligand structure and their binding affinities. Molecular dynamics (MD) simulation is a modern state-of-the-art technique to evaluate the underlying basis of ligand-protein interactions by characterizing dynamic and energetic properties during the event. Autoimmune diseases arise from an abnormal immune response of the body against own tissues. The current regimen for the described condition is limited to immune-modulators having compromised pharmacodynamics and pharmacokinetics profiles. One of the key player mediating immunity and tolerance, thus invoking autoimmunity is Interleukin-2; a cytokine influencing the growth of T cells. Molecular dynamics simulation techniques are applied to seek insight into the inhibitory mechanisms of newly synthesized compounds that manifested immunosuppressant potentials during in silico pipeline. In addition to estimation of free energies associated with ligand binding, MD simulation yielded us a great deal of information about ligand-macromolecule interactions to evaluate the pattern of interactions and the molecular basis of inhibition. The present study is a continuum of our efforts to identify interleukin-2 inhibitors of both natural and synthetic origin. Herein, we report molecular dynamics simulation studies of Interluekin-2 complexed with different antagonists previously reported by our group. The study of protein-ligand dynamics enabled us to gain a better understanding of the contribution of different active site residues in ligand binding. The results of the study will be used as the guide to rationalize the fragment based synthesis of drug-like interleukin-2 inhibitors as immune-modulators.

Keywords: immuno-modulators, MD simulation, protein-ligand interaction, structure-based drug design

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Authors: Nour S. Abdelrahman, Seunghyun Hong, Hassan A. Arafat, Daniel Choi, Faisal Al Marzooqi

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Abstract—The advancement of lithium extraction methods from water sources, particularly saltwater brine, is gaining prominence in the lithium recovery industry due to its cost-effectiveness. Traditional techniques like recrystallization, chemical precipitation, and solvent extraction for metal recovery from seawater or brine are energy-intensive and exhibit low efficiency. Moreover, the extensive use of organic solvents poses environmental concerns. As a result, there's a growing demand for environmentally friendly lithium recovery methods. Membrane-based separation technology has emerged as a promising alternative, offering high energy efficiency and ease of continuous operation. In our study, we explored the potential of lithium-selective sieve channels constructed from layers of 2D graphene oxide and MXene (transition metal carbides and nitrides), integrated with surface – SO₃₋ groups. The arrangement of these 2D sheets creates interplanar spacing ranging from 0.3 to 0.8 nm, which forms a barrier against multivalent ions while facilitating lithium-ion movement through nano capillaries. The introduction of the sulfonate group provides an effective pathway for Li⁺ ions, with a calculated binding energy of Li⁺ – SO³⁻ at – 0.77 eV, the lowest among monovalent species. These modified membranes demonstrated remarkably rapid transport of Li⁺ ions, efficiently distinguishing them from other monovalent and divalent species. This selectivity is achieved through a combination of size exclusion and varying binding affinities. The graphene oxide channels in these membranes showed exceptional inter-cation selectivity, with a Li⁺/Mg²⁺ selectivity ratio exceeding 104, surpassing commercial membranes. Additionally, these membranes achieved over 94% rejection of MgCl₂.

Keywords: ion permeation, lithium extraction, membrane-based separation, nanotechnology

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Authors: Abderrahim Elmoataz

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More and more contemporary applications involve data in the form of functions defined on irregular and topologically complicated domains (images, meshs, points clouds, networks, etc). Such data are not organized as familiar digital signals and images sampled on regular lattices. However, they can be conveniently represented as graphs where each vertex represents measured data and each edge represents a relationship (connectivity or certain affinities or interaction) between two vertices. Processing and analyzing these types of data is a major challenge for both image and machine learning communities. Hence, it is very important to transfer to graphs and networks many of the mathematical tools which were initially developed on usual Euclidean spaces and proven to be efficient for many inverse problems and applications dealing with usual image and signal domains. Historically, the main tools for the study of graphs or networks come from combinatorial and graph theory. In recent years there has been an increasing interest in the investigation of one of the major mathematical tools for signal and image analysis, which are Partial Differential Equations (PDEs) variational methods on graphs. The normalized p-laplacian operator has been recently introduced to model a stochastic game called tug-of-war-game with noise. Part interest of this class of operators arises from the fact that it includes, as particular case, the infinity Laplacian, the mean curvature operator and the traditionnal Laplacian operators which was extensiveley used to models and to solve problems in image processing. The purpose of this paper is to introduce and to study a new class of normalized p-Laplacian on graphs. The introduction is based on the extension of p-harmonious function introduced in as discrete approximation for both infinity Laplacian and p-Laplacian equations. Finally, we propose to use these operators as a framework for solving many inverse problems in image processing.

Keywords: normalized p-laplacian, image processing, stochastic game, inverse problems

Procedia PDF Downloads 512