Royal Society Open Science最新文献

{"title":"Comparative study of cavitands-based nanocapsule as a drug delivery vehicle for an anti-cancer and multiple sclerosis drug-A DFT study.","authors":"Annum Ahsan, Sehrish Sarfaraz, Malai Haniti S A Hamid, Nadeem S Sheikh, Khurshid Ayub","doi":"10.1098/rsos.250005","DOIUrl":"10.1098/rsos.250005","url":null,"abstract":"<p><p>Nanoscale-assisted drug delivery systems give a platform to alter elementary properties associated with drug particles to limit their adverse effects. In this regard, deep benzimidazolone cavitand-based dimeric nanocapsule, which can act as good host for small guest molecules, is considered to be used as drug delivery vehicle. In the current study, we report the benzimidazolone cavitand-based nanocapsules as drug delivery systems for the drugs, i.e. ampyra (AM) and merceptopurine (MP) at M06-2x/6-31G(d,p) level of theory. AM and MP drugs interact with the nanocapsule with the interaction energies of -26.02 kcal mol^-1 and -24.01 kcal mol^-1, respectively. The results of quantum theory of atoms in molecules (QTAIM) and non-covalent index (NCI) analyses divulge that both the drug molecules are stabilized inside nanocapsule via the hydrogen bonding and van der Waals interactions. The transfer of charge is confirmed through electron density difference (EDD) analyses. Moreover, in the case of MP@cap slightly higher transfer of charge (natural bond orbital; NBO) is observed as compared with AM@cap. Furthermore, frontier molecular orbital (FMO) analyses show the higher energy gap reduction in the case of MP@cap as compared with nanocapsule. The FMO results are consistent with the results of interaction energies, NBO and EDD analyses. Additionally, we have employed <i>ab initio</i> molecular dynamics (AIMD) analysis to find the dynamical stability of drug delivery system after drug loading. Molecular docking has been performed for binding kinetics or the enzymatic interactions of the selected drugs. And, pH effect is studied for understanding the off-loading mechanism of the drugs, which clearly shows the decrease in E_int values pointing towards easier offloading. The analyses of values of dipole moment show that nanocapsule will carry MP drug more efficiently to the target site as compared with AM drug molecule. Overall, the results divulge that the benzimidazolone cavitand-based nanocapsule acts as better carrier for an anti-cancer drug molecule as compared with the other drugs.</p>","PeriodicalId":21525,"journal":{"name":"Royal Society Open Science","volume":"12 9","pages":"250005"},"PeriodicalIF":2.9,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12419892/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145041132","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Stochastic diffusion using mean-field limits to approximate master equations.","authors":"Laurent Hébert-Dufresne, Matthew M Kling, Samuel F Rosenblatt, Stephanie N Miller, P Alexander Burnham, Nicholas W Landry, Nicholas J Gotelli, Brian J McGill","doi":"10.1098/rsos.250726","DOIUrl":"10.1098/rsos.250726","url":null,"abstract":"<p><p>Stochastic diffusion is the noisy process through which dynamics like epidemics, or agents like animal species, disperse over a larger area. These processes are increasingly important to better prepare for pandemics and as species ranges shift in response to climate change. Unfortunately, modelling is mostly done with expensive computational simulations or inaccurate deterministic tools that ignore the randomness of dispersal. We introduce 'mean-FLAME' models, tracking stochastic dispersion using approximate master equations to follow the probability distribution over all possible states of an area of interest, up to states active enough to be approximated using a mean-field model. In the limit where we track all states, this approach is locally exact, and in the other limit collapses to traditional deterministic models. In predator-prey systems, we show that tracking a handful of states around key absorbing states is sufficient to accurately model extinction. In disease models, we show that classic mean-field approaches underestimate the heterogeneity of epidemics. And in nonlinear dispersal models, we show that deterministic tools fail to capture the speed of spatial diffusion. These effects are all important for marginal areas that are close to unsuitable for diffusion, like the edge of a species range or epidemics in small populations.</p>","PeriodicalId":21525,"journal":{"name":"Royal Society Open Science","volume":"12 9","pages":"250726"},"PeriodicalIF":2.9,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12419881/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145041195","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Diverse musculature layers in three species of octopus support precise motor control yet lack smooth muscle.","authors":"Sarah L West, Trevor J Wardill","doi":"10.1098/rsos.250684","DOIUrl":"10.1098/rsos.250684","url":null,"abstract":"<p><p>Octopus intrinsic arm musculature is often referred to as entirely obliquely striated muscle. However, only three muscle layers have been systematically shown as striated muscle. Because molluscan muscle control can vary greatly (i.e. smooth versus striated types), a systematic examination of each arm muscle layer is necessary to understand its neuromuscular control. Here, we use two-photon microscopy to determine if striations are present in the eight layers and trabeculae of intrinsic arm muscle in <i>Octopus bimaculoides</i> (California two-spot octopus) and <i>Abdopus aculeatus</i> ('prickly octopus'). We also use scanning electron microscopy to examine the arm of <i>Octopus bocki</i> (Bock's pygmy octopus). We confirm for the first time, to our knowledge, that each intrinsic arm muscle layer from multiple octopus species is obliquely striated. Furthermore, we find that the two layers of longitudinal muscle-divided by the median oblique layer-exhibit different morphology. This occurs in all three species examined, with significantly lower muscle fibre density in the internal longitudinal layer of <i>O. bimaculoides</i> and <i>A. aculeatus</i>, and smaller internal mitochondria cores (with larger muscle area) compared with the external longitudinal layer in <i>O. bocki</i>. This suggests additional functional muscle layers that would give octopuses even greater precision in motor control of their arms.</p>","PeriodicalId":21525,"journal":{"name":"Royal Society Open Science","volume":"12 9","pages":"250684"},"PeriodicalIF":2.9,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12419884/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145041167","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Limb bone robusticity is coupled with mass distribution in terrestrial tetrapods.","authors":"Matthew Dempsey, Kai Allison, Samuel R R Cross, Susannah C R Maidment, Nicolás E Campione, Karl T Bates","doi":"10.1098/rsos.251103","DOIUrl":"10.1098/rsos.251103","url":null,"abstract":"<p><p>The vertebrate body is a highly modular system within which evolutionary adaptation is expected to occur synchronously at a variety of hierarchical scales, from single tissue to whole organism. For example, the evolution of different body shapes, associated with disparate locomotor ecologies, will affect the loading regimes experienced by limbs, and may therefore be coupled with adaptations to limb bone morphology. However, such a relationship between body shape, limb loading and bone morphology has not been tested. Here, we find significant positive relationships between whole-body relative anteroposterior centre of mass and the robusticity of the humeral shaft relative to the femoral shaft across a disparate sample of tetrapods. As centre of mass shifts towards the shoulder, the humerus becomes proportionally more robust. However, the magnitude of this increased robusticity and the anatomical planes across which it occurs vary between tetrapod clades, reflecting the different limb loading regimes imposed by postural differences. These relationships illuminate the osteological adaptations associated with variation in mass distribution and limb posture, and provide a framework within which centres of mass in fossil tetrapods such as dinosaurs can be predicted, opening the door to large-scale studies of tetrapod centre of mass and body plan macroevolution.</p>","PeriodicalId":21525,"journal":{"name":"Royal Society Open Science","volume":"12 9","pages":"251103"},"PeriodicalIF":2.9,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12419900/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145041135","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Inter- and intra-annual differences in foraging ecology of the chick-rearing Brünnich's guillemots (<i>Uria lomvia</i>) breeding in the High Arctic.","authors":"Karolina Cieślińska, Lech Marek Iliszko, Michał Goc, Lech Stempniewicz, Dariusz Jakubas","doi":"10.1098/rsos.250932","DOIUrl":"10.1098/rsos.250932","url":null,"abstract":"<p><p>The foraging ecology of seabirds depends on both external and internal factors. Seabirds can modify their feeding strategy depending on current food availability to maintain optimal energy levels provisioned to the offspring. Here, we investigated inter- and intra-annual variability of the foraging ecology of the Brünnich's guillemot (<i>Uria lomvia</i>) breeding in a High Arctic colony on Spitsbergen (Svalbard) combining GPS tracking and remote sensing. Despite different environmental conditions in the studied years, covered distances and duration of foraging trips were similar. The studied individuals generally foraged in cold waters at shelf and shelf break zones located up to 100 km from the colony (median 51 km). They foraged at colder waters with lower primary productivity in colder 2015 compared with warmer 2016 but still used areas of similar depth. They explored a narrower foraging habitat niche (described by sea surface temperature, chlorophyll <i>a</i> concentration, sea depth and seabed slope in foraging locations) in warmer 2016, suggesting a lower variety of microhabitats where the preferred prey was available. With progress of the chick-rearing period, they foraged further from the colony, suggesting temporal prey depletion halo effect. Our findings provide valuable insight into spatio-temporal variability of seabird foraging ecology in the rapidly changing High Arctic.</p>","PeriodicalId":21525,"journal":{"name":"Royal Society Open Science","volume":"12 9","pages":"250932"},"PeriodicalIF":2.9,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12419888/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145041147","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The influence of illumination and cast shadows on prey detectability by predators.","authors":"Lou Cauchi, Keagan Reynolds, Sami Merilaita, Jennifer Kelley","doi":"10.1098/rsos.250719","DOIUrl":"10.1098/rsos.250719","url":null,"abstract":"<p><p>Many species use camouflage to dissimulate their true form and avoid detection or recognition. In natural habitats, the three-dimensional structure of an organism's body can present challenges for camouflage, as overhead illumination creates luminance gradients ('self-shadows') across the body surface and cast shadows (when light is blocked by the object itself) on the surface behind the object. While self-shadows are known to increase prey detectability to predators, it is unclear whether this is also the case for cast shadows. We used computer-generated prey and live fish as predators (western rainbowfish; <i>Melanotaenia australis</i>) to investigate whether the illumination conditions and the presence of cast shadows increase the detectability of prey. In the first experiment, the background contained directional illumination cues, while in the second experiment, targets were presented on a homogeneous grey background. In both experiments, we found that neither the illumination conditions nor the presence of a cast shadow (nor their interaction) increased the probability of detection by predators, despite differences in luminance variation among the different prey stimuli. Our findings suggest that cast shadows do not provide additional contrast to that produced by self-shadows and that cast shadows do not provide depth cues that increase prey detectability by predators.</p>","PeriodicalId":21525,"journal":{"name":"Royal Society Open Science","volume":"12 9","pages":"250719"},"PeriodicalIF":2.9,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12404805/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144993634","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The metamorphic transition of the frog mouth: from tadpole keratinized mouthparts to adult teeth.","authors":"Daniel J Paluh, Madeline Brinkman, Kyliah Gilliam-Beale, Daniela Salcedo-Recio, Jacob Szafranski, James Hanken, Gareth J Fraser","doi":"10.1098/rsos.251196","DOIUrl":"10.1098/rsos.251196","url":null,"abstract":"<p><p>Teeth have been a prominent feature of most vertebrates for 400 million years, and the core regulatory network underlying embryonic tooth formation is deeply conserved. In frogs, however, odontogenesis is delayed, occurring instead during the postembryonic metamorphosis and resulting in teeth that are restricted to the upper jaw and palate. Developmental-genetic mechanisms that underlie tooth formation in frogs are poorly understood. We assessed if the genes underlying odontogenic competence are conserved in the late-forming teeth of frogs; if unique keratinized mouthparts, which function as an alternative feeding tool in anuran larvae, impede tooth induction; and if transient tooth rudiments form in the anuran mandible. We demonstrate that the induction of tooth development is conserved in the frog upper jaw, which displays odontogenic band expression patterns comparable to those of other vertebrates. There is, however, no evidence of tooth development initiating in the mandible. Adult teeth emerge before larval mouthparts degenerate, but their location may be spatially constrained by keratin. Gene expression patterns of keratinized mouthparts and teeth overlap. We hypothesize that the novel mouthparts of tadpoles, which we characterize as ectodermal appendages, may have originated by partially co-opting the developmental program that typically mediates development of true teeth.</p>","PeriodicalId":21525,"journal":{"name":"Royal Society Open Science","volume":"12 9","pages":"251196"},"PeriodicalIF":2.9,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12404811/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144993654","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A new 'acanthothoracid' placoderm from the Arctic Canada (Early Devonian) and its bearing on the evolution of jaws and teeth.","authors":"Sébastien Olive, Ilias Kotoulas, Daniel Goujet, Philip C J Donoghue, Federica Marone, Martin Rücklin","doi":"10.1098/rsos.250837","DOIUrl":"10.1098/rsos.250837","url":null,"abstract":"<p><p>The origin of jaws and teeth represents one of the most formative episodes in our own evolutionary history. However, this event is poorly understood because of a lack of detailed knowledge of key lineages, including the 'acanthothoracid' placoderms, which were among the earliest jawed vertebrates. Here, we describe <i>Romundina gagnieri</i> sp. nov., a new species of 'acanthothoracid' from the Early Devonian of Arctic Canada. The new species displays anterior supragnathal plates with teeth that we have characterized using synchrotron tomography. Our study shows that teeth are arranged in a concentric manner and that the pattern of tooth addition is centrifugal, including an anterior addition. Overgrowing odontodes, present on the anterior part of the gnathal plates, are covering teeth that can display an hypermineralized layer (probably reflecting the earliest stage of teeth during the ontogeny) or be partially broken. These overgrowing odontodes develop in successive steps and without obvious organization. The presence of a pair of anterior supragnathal plates on the ethmoid part of the endocranium, as well as the growth process of these plates in <i>R. gagnieri</i> sp. nov. are similar to the conditions seen notably in arthrodires, compatible with an ancestral gnathostome ancestral condition.</p>","PeriodicalId":21525,"journal":{"name":"Royal Society Open Science","volume":"12 9","pages":"250837"},"PeriodicalIF":2.9,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12404816/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144993489","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A parasitic or mutualistic conundrum: can symbiotic protists increase thermal tolerance in a semi-aquatic insect?","authors":"Md Tangigul Haque, Shatabdi Paul, Marie E Herberstein, Md Kawsar Khan","doi":"10.1098/rsos.251061","DOIUrl":"10.1098/rsos.251061","url":null,"abstract":"<p><p>Rising temperatures and frequent heatwaves pose a major threat to ectotherms due to their reliance on environmental temperature for physiological processes. Thermal tolerance, the ability to withstand varying temperature, determines how effectively and efficiently individuals can survive under extreme conditions. Host-microbial symbiotic interactions can influence thermal tolerance in insects; however, we have limited information especially for some endosymbionts such as gregarines, a group of apicomplexan endoparasites, which are commonly found in the guts of many aquatic and terrestrial insects. Gregarines are often considered parasitic, while a few recent studies have shown beneficial effects on hosts. Here, we tested the impact of gregarines on thermal tolerance in <i>Ischnura heterosticta</i> damselflies. We found that damselflies naturally infected with gregarines had higher thermal tolerance than damselflies without gregarine infections. Our findings provide evidence in support of gregarines as an endosymbiont of <i>I. heterosticta</i> damselfly. Our study indicates that gregarine endosymbionts may assist damselfly and possibly other semi-aquatic insects to sustain extreme heat and highlights the importance of understanding host-symbiont interactions in the context of climate change and species conservation.</p>","PeriodicalId":21525,"journal":{"name":"Royal Society Open Science","volume":"12 9","pages":"251061"},"PeriodicalIF":2.9,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12404815/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144993574","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Three-dimensional quantitative evaluation of hypertension-induced aortic fibre remodelling based on multiphoton microscopy: a cross-age perspective.","authors":"Nannan Wang, Rongli Zhang, Anni Zhao, Jia Yu, Yufeng Gao, Xuheng Sun, Wanwen Chen, Na Xiao, Feng Xiang, Wei Zheng, Zhanyi Lin, Hui Li","doi":"10.1098/rsos.251339","DOIUrl":"10.1098/rsos.251339","url":null,"abstract":"<p><p>Hypertension is the primary cause of cardiovascular diseases, and its worldwide prevalence has continued to increase recently. Aortic fibre remodelling is critical in the development of hypertension and is strikingly age-related. However, the underlying microlevel variations remain unknown. This study quantitatively evaluated the hypertension-induced microstructural remodelling of aortic fibres from a cross-age perspective by combining label-free multiphoton microscopy (MPM) imaging with a three-dimensional (3D) grey-level co-occurrence matrix (GLCM) algorithm. First, MPM imaging of aortic collagen and elastin fibres was performed on spontaneously hypertensive rats and Wistar-Kyoto controls across three critical age stages (prehypertension, developing hypertension and stable hypertension) and two aortic segments (abdominal aorta and thoracic aorta). Subsequently, the 3D GLCM texture features that were significantly correlated with hypertension or age-related hypertension were identified. By deciphering these features, we revealed quantitative details of hypertension-induced aortic remodelling, hypertension-accelerated aortic ageing and the heterogeneous response of different aortic segments to hypertension from the perspective of the fibre microstructure. The proposed method and derived findings may shed new light on the mechanism of age-related hypertension and contribute significantly to the research on cardiovascular diseases.</p>","PeriodicalId":21525,"journal":{"name":"Royal Society Open Science","volume":"12 9","pages":"251339"},"PeriodicalIF":2.9,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12404818/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144993578","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}