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12 pages, 519 KB  
Article
Monitoring Dengue Virus in Aedes aegypti to Improve Dengue Surveillance and Control in Puerto Rico
by Luisa M. Otero, Joanelis Medina, Jose Ruiz-Valcarcel, Reinaldo Rivera, Yashira Maldonado, Jomil Torres, Zachary J. Madewell, Laura Adams, Gabriela Paz-Bailey and Roberto Barrera
Viruses 2025, 17(12), 1539; https://doi.org/10.3390/v17121539 - 25 Nov 2025
Viewed by 822
Abstract
Aedes aegypti is the primary urban vector for several important arboviruses, including dengue, chikungunya, yellow fever, and Zika viruses. Traditional dengue virus (DENV) surveillance relies on passive reporting of human cases, which often underestimates transmission due to asymptomatic or unreported infections. This study [...] Read more.
Aedes aegypti is the primary urban vector for several important arboviruses, including dengue, chikungunya, yellow fever, and Zika viruses. Traditional dengue virus (DENV) surveillance relies on passive reporting of human cases, which often underestimates transmission due to asymptomatic or unreported infections. This study evaluated the utility of monitoring DENV in Ae. aegypti mosquitoes to improve detection of local dengue transmission and inform vector control strategies during the 2024 dengue epidemic in Puerto Rico. Mosquito surveillance was conducted in 15 neighborhoods within the San Juan metropolitan area where confirmed dengue cases had been recently reported. Adult female Ae. aegypti were collected weekly using Autocidal Gravid Ovitraps (AGO traps) placed within a 200 m radius of index cases. Pools of 1–20 mosquitoes were tested for DENV RNA and serotype using RT-PCR. Surveillance continued for up to 91 days in study areas, depending on virus detection. A total of 29,354 female Ae. aegypti were collected, of which 29,211 females were pooled (1–20 specimens per pool) into 3878 pools and analyzed. DENV was detected in 49 pools across 11 neighborhoods, with serotypes DENV-1, DENV-2, and DENV-3 identified. Multiple serotypes were sometimes detected in mosquitoes from the same neighborhood. Minimum infection rates and vector indices were higher during the epidemic than in previous inter-epidemic periods, and mosquito densities exceeded thresholds considered protective against outbreaks. Entomo-virological surveillance detected a greater variety and evenness of serotypes than passive human surveillance. These findings suggest that entomo-virological surveillance can complement passive case surveillance, providing a more comprehensive detection of DENV circulation. Integrating mosquito-based and human surveillance can improve outbreak detection, guide vector control, and aid in reducing dengue burden in affected communities. Full article
(This article belongs to the Section Invertebrate Viruses)
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16 pages, 2433 KB  
Article
Licoflavone B Suppresses Influenza A Virus by Targeting the Viral RNA-Dependent RNA Polymerase (RdRp)
by Pu Fan, Peng Lv, Sen Zhang, Zheng Zhu, Kewen Qian, Jin Han, Yue Cui, Ye Feng, Zeya Li, Li Qiang, Yunzhu Dong, Ting Fang, Tao Jiang, Changming Yu and Xiangyang Chi
Viruses 2025, 17(9), 1157; https://doi.org/10.3390/v17091157 - 24 Aug 2025
Cited by 1 | Viewed by 1469
Abstract
Influenza A virus pandemics pose a persistent global health threat, and emerging antiviral resistance underscores the critical importance of developing novel broad-spectrum therapeutic agents. Building on licorice’s (Glycyrrhiza spp.) historical use in traditional Chinese medicine for respiratory infections—as documented in the Chinese [...] Read more.
Influenza A virus pandemics pose a persistent global health threat, and emerging antiviral resistance underscores the critical importance of developing novel broad-spectrum therapeutic agents. Building on licorice’s (Glycyrrhiza spp.) historical use in traditional Chinese medicine for respiratory infections—as documented in the Chinese Guidelines for Diagnosis and Treatment of Influenza—and its demonstrated anti-SARS-CoV-2 activity, we identified licoflavone B as a potent anti-influenza agent, bridging ethnopharmacological knowledge with mechanistic validation. In this study, we identified licoflavone B, a natural flavonoid derived from licorice (Glycyrrhiza spp.), as a potent inhibitor of diverse influenza viruses, including multiple influenza A subtypes and type B virus. Mechanistic studies revealed that licoflavone B selectively targets the viral RNA-dependent RNA polymerase (RdRp), effectively suppressing viral replication. The compound exhibits a favorable selectivity index (SI = 14.9–29.9), indicating a promising therapeutic window. Molecular docking simulations identified potential binding interactions between licoflavone B and regions of the RdRp complex, which were further validated by dose-dependent inhibition of viral nucleoprotein (NP) and polymerase subunit PB2 expression in Western blot and immunofluorescence assays. In addition, licoflavone B maintained broad-spectrum antiviral activity against multiple influenza strains, including H1N1 (A/Puerto Rico/8/34), H3N2 (A/Darwin/9/2021), and a clinical influenza B isolate (B/Beijing/ZYY-B18/2018). These findings position licoflavone B as a promising lead compound for developing next-generation, broad-spectrum antiviral therapies against influenza and potentially other viruses. Full article
(This article belongs to the Special Issue Antiviral Agents to Influenza Virus 2025)
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11 pages, 348 KB  
Article
The Impact of Employment and Economic Perception on Nutrition and Depression Among Cancer Survivors
by Guillermo Laporte-Estela, Manuel Rivera-Vélez, Paulette Ayala-Rodriguez, Gabriela Nichole Marrero-Quiñones, Zindie Rodriguez-Castro, Cynthia Cortes-Castro, Guillermo N. Armaiz-Pena and Eida M. Castro-Figueroa
Healthcare 2025, 13(16), 2075; https://doi.org/10.3390/healthcare13162075 - 21 Aug 2025
Cited by 1 | Viewed by 873
Abstract
Background: Cancer remains a leading cause of morbidity and mortality worldwide. In Puerto Rico, patients face additional burdens due to the structural inequalities affecting access to employment, nutritious food, and mental health services. This study examined the associations between employment status, perceived economic [...] Read more.
Background: Cancer remains a leading cause of morbidity and mortality worldwide. In Puerto Rico, patients face additional burdens due to the structural inequalities affecting access to employment, nutritious food, and mental health services. This study examined the associations between employment status, perceived economic hardship, dietary behaviors, and depressive symptoms among 334 adult cancer patients in Puerto Rico. Methods: Using a cross-sectional design, participants provided sociodemographic data, dietary patterns, and self-reports of depression. Results: Statistical analyses revealed that full-time employment was associated with a higher consumption of low-nutritional-value foods (ρ = 0.157, p = 0.015) and significant differences in their consumption having a higher mean against unemployment were observed (mean ranks = 146.09 and 177.08, p = 0.010). A higher employment status also served as a protective factor against depression (p = 0.005). A higher body mass index (BMI) was linked to an increased risk of depression (p = 0.002), and perceived economic hardship was significantly associated with depression (OR= 0.54, p = 0.033). Conclusions: The findings underscore the necessity for comprehensive interventions that account for the synergistic effects of economic perception, employment, nutrition, and psychological well-being in cancer treatment in Puerto Rico. Full article
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13 pages, 1385 KB  
Article
RSPH4A-PCDx: An Index to Predict Lung Function Decline in Primary Ciliary Dyskinesia
by Gabriel Román-Ríos, Gabriel Rosario-Ortiz, Marcos J. Ramos-Benitez, Ricardo A. Mosquera and Wilfredo De Jesús-Rojas
Adv. Respir. Med. 2025, 93(4), 27; https://doi.org/10.3390/arm93040027 - 2 Aug 2025
Cited by 1 | Viewed by 1456 | Correction
Abstract
Primary ciliary dyskinesia (PCD) is a rare, genetically heterogeneous disorder that impairs mucociliary clearance and leads to progressive lung disease. This study aimed to characterize lung function decline in a genetically homogeneous cohort of Puerto Rican patients with RSPH4A-associated PCD and to [...] Read more.
Primary ciliary dyskinesia (PCD) is a rare, genetically heterogeneous disorder that impairs mucociliary clearance and leads to progressive lung disease. This study aimed to characterize lung function decline in a genetically homogeneous cohort of Puerto Rican patients with RSPH4A-associated PCD and to develop a clinical tool to predict lung function decline and support transplant referral decisions. We conducted a retrospective chart review of patients (n = 25) with a confirmed RSPH4A [c.921+3_6delAAGT] genetic variant, collecting longitudinal spirometry data and applying linear regressions to calculate each patient’s individual FEV1 decline. The median FEV1 at diagnosis was 55%, with a median annual decline of −0.75% predicted. Adults exhibited significantly lower lung function compared to pediatric patients, while no difference was seen between males and females. Based on this observed decline, we developed the Predicted Capacity Decline Index (PCDx), an index that estimates the age and time until a patient reaches the 30% FEV1 threshold, the point at which lung transplant referral is typically considered. Our findings underscore the need for early intervention and suggest that genotype-specific tools like the PCDx may enhance clinical decision-making in managing progressive lung disease in PCD. Full article
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17 pages, 901 KB  
Article
Ready for School: A Multi-Dimensional Approach to School Readiness Assessment in Hispanic Children from Puerto Rico
by Mary Rodríguez-Rabassa, Kamalich Muniz-Rodriguez, Allison A. Appleton, Marilyn Borges-Rodríguez, Nicole E. Ruiz-Raíces, Francisco J. Reyes-Santiago, Odette Olivieri-Ramos and Luisa I. Alvarado-Domenech
Behav. Sci. 2025, 15(7), 957; https://doi.org/10.3390/bs15070957 - 15 Jul 2025
Cited by 1 | Viewed by 1504
Abstract
School readiness during early childhood is crucial for future academic success. Existing guidelines recommend a comprehensive approach. This concurrent validation study developed a School Readiness Index (SRI) with five readiness domains: early learning skills, approach to learning, cognitive skills, socioemotional development, and physical [...] Read more.
School readiness during early childhood is crucial for future academic success. Existing guidelines recommend a comprehensive approach. This concurrent validation study developed a School Readiness Index (SRI) with five readiness domains: early learning skills, approach to learning, cognitive skills, socioemotional development, and physical health. Through a cross-sectional comparative design, the school readiness skills of 119 Puerto Rican children (63 males, 56 females) aged 54–65 months were assessed using standardized tests (e.g., Batería IV Woodcock-Muñoz and NIH Toolbox Cognition Battery), parental questionnaires (e.g., Ages and Stages Questionnaire-3), and physical health assessments. Each measure was scored and classified using a binary coding system (0 and 1) based on participant abilities (e.g., 1 for expected performance, 0 if below expectations). A composite SRI score was calculated using 25 indicators. Discriminant validity was assessed by comparing children’s registration status in the special education program (SEP). Sex, household income, and maternal education are key determinants of school readiness. Children registered in the SEP had significantly lower composite scores than those not registered, supporting the SRI’s discriminant validity. The SRI is a reliable tool for identifying Hispanic children from Puerto Rico who may benefit from additional support. Inclusive and multidisciplinary assessment strategies are essential. Full article
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16 pages, 9534 KB  
Article
Tabonuco and Plantation Forests at Higher Elevations Are More Vulnerable to Hurricane Damage and Slower to Recover in Southeastern Puerto Rico
by Michael W. Caslin, Madhusudan Katti, Stacy A. C. Nelson and Thrity Vakil
Land 2025, 14(7), 1324; https://doi.org/10.3390/land14071324 - 21 Jun 2025
Viewed by 2248 | Correction
Abstract
Hurricanes are major drivers of forest structure in the Caribbean. In 2017, Hurricane Maria caused substantial damage to Puerto Rico’s forests. We studied forest structure variation across 75 sites at Las Casas de la Selva, a sustainable forest plantation in Patillas, Puerto Rico, [...] Read more.
Hurricanes are major drivers of forest structure in the Caribbean. In 2017, Hurricane Maria caused substantial damage to Puerto Rico’s forests. We studied forest structure variation across 75 sites at Las Casas de la Selva, a sustainable forest plantation in Patillas, Puerto Rico, seven years after Hurricane Maria hit the property. At each site we analyzed 360° photos in a 3D VR headset to quantify the vertical structure and transformed them into hemispherical images to quantify canopy closure and ground cover. We also computed the Vertical Habitat Diversity Index (VHDI) from the amount of foliage in four strata: herbaceous, shrub, understory, and canopy. Using the Local Bivariate Relationship tool in ArcGIS Pro, we analyzed the relationship between forest recovery (vertical structure, canopy closure, and ground cover) and damage. Likewise, we analyzed the effects of elevation, slope, and aspect, on damage, canopy closure, and vertical forest structure. We found that canopy closure decreases with increasing elevation and increases with the amount of damage. Higher elevations show a greater amount of damage even seven years post hurricane. We conclude that trees in the mixed tabonuco/plantation forest are more susceptible to hurricanes at higher elevations. The results have implications for plantation forest management under climate-change-driven higher intensity hurricane regimes. Full article
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16 pages, 2943 KB  
Article
A Noble Extract of Pseudomonas sp. M20A4R8 Efficiently Controlling the Influenza Virus-Induced Cell Death
by Su-Bin Jung, Grace Choi, Hyo-Jin Kim, Kyeong-Seo Moon, Gun Lee, Kyeong-Hak Na, Yong Min Kwon, Jimin Moon, Mi Yeong Shin, Jae-Yeong Yu, Yeong-Bin Baek, Jun-Gyu Park and Sang-Ik Park
Microorganisms 2024, 12(4), 677; https://doi.org/10.3390/microorganisms12040677 - 28 Mar 2024
Cited by 2 | Viewed by 2633
Abstract
Epidemic diseases that arise from infectious RNA viruses, particularly influenza viruses, pose a constant threat to the global economy and public health. Viral evolution has undermined the efficacy of acquired immunity from vaccines and the antiviral effects of FDA-approved drugs. As such, there [...] Read more.
Epidemic diseases that arise from infectious RNA viruses, particularly influenza viruses, pose a constant threat to the global economy and public health. Viral evolution has undermined the efficacy of acquired immunity from vaccines and the antiviral effects of FDA-approved drugs. As such, there is an urgent need to develop new antiviral lead agents. Natural compounds, owing to their historical validation of application and safety, have become a promising solution. In this light, a novel marine bacterium, Pseudomonas sp. M20A4R8, has been found to exhibit significant antiviral activity [half maximal inhibitory concentration (IC50) = 1.3 µg/mL, selectivity index (SI) = 919.4] against influenza virus A/Puerto Rico/8/34, surpassing the activity of chloroquine. The antiviral response via M20A4R8 extract was induced during post-entry stages of the influenza virus, indicating suitability for post-application after the establishment of viral infection. Furthermore, post-treatment with M20A4R8 extract protected the host from virus-induced apoptosis, suggesting its potential use in acute respiratory disease complexes resulting from immune effectors’ overstimulation and autophagy-mediated self-apoptosis. The extract demonstrated an outstanding therapeutic index against influenza virus A/Wisconsin/15/2009 (IC50 = 8.1 µg/mL, SI = 146.2) and B/Florida/78/2015 Victoria lineage (IC50 = 3.5 µg/mL, SI = 343.8), indicating a broad anti-influenza virus activity with guaranteed safety and effectiveness. This study provides a new perspective on mechanisms for preventing a broad spectrum of viral infections through antiviral agents from novel and natural origins. Future studies on a single or combined compound from the extract hold promise, encouraging its use in preclinical challenge tests with various influenza virus strains. Full article
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18 pages, 40104 KB  
Article
Resilience of an Urban Coastal Ecosystem in the Caribbean: A Remote Sensing Approach in Western Puerto Rico
by Yadiel Noel Bonilla-Roman and Salvador Francisco Acuña-Guzman
Earth 2024, 5(1), 72-89; https://doi.org/10.3390/earth5010004 - 10 Feb 2024
Cited by 3 | Viewed by 3123
Abstract
Utilization of remote sensing-derived meteorological data is a valuable alternative for tropical insular territories such as Puerto Rico (PR). The study of ecosystem resilience in insular territories is an underdeveloped area of investigation. Little research has focused on studying how an ecosystem in [...] Read more.
Utilization of remote sensing-derived meteorological data is a valuable alternative for tropical insular territories such as Puerto Rico (PR). The study of ecosystem resilience in insular territories is an underdeveloped area of investigation. Little research has focused on studying how an ecosystem in PR responds to and recovers from unique meteorological events (e.g., hurricanes). This work aims to investigate how an ecosystem in Western Puerto Rico responds to extreme climate events and fluctuations, with a specific focus on evaluating its innate resilience. The Antillean islands in the Caribbean and Atlantic are vulnerable to intense weather phenomena, such as hurricanes. Due to the distinct tropical conditions inherent to this region, and the ongoing urban development of coastal areas, their ecosystems are constantly affected. Key indicators, including gross primary production (GPP), normalized difference vegetation index (NDVI), actual evapotranspiration (ET), and land surface temperature (LST), are examined to comprehend the interplay between these factors within the context of the Culebrinas River Watershed (CRW) ecosystem over the past decade during the peak of hurricane season. Data processing and analyses were performed on datasets provided by Moderate Resolution Imaging Spectroradiometer (MODIS) and Landsat 8–9 OLI TRIS, supplemented by information sourced from Puerto Rico Water and Energy Balance (PRWEB)—a dataset derived from Geostationary Operational Environmental Satellite (GOES) data. The findings revealed a complex interrelationship among atmospheric events and anthropogenic activities within the CRW, a region prone to recurrent atmospheric disruptions. NDVI and ET values from 2015 to 2019 showed the ecosystem’s capacity to recover after a prolonged drought period (2015) and Hurricanes Irma and Maria (2017). In 2015, the NDVI average was 0.79; after Hurricanes Irma and Maria in 2017, the NDVI dropped to 0.6, while in 2019, it had already increased to 0.8. Similarly, average ET values went from 3.2339 kg/m2/day in 2017 to 2.6513 kg/m2/day in 2018. Meanwhile, by 2019, the average ET was estimated to be 3.8105 kg/m2/day. Data geoprocessing of LST, NDVI, GPP, and ET, coupled with correlation analyses, revealed positive correlations among ET, NDVI, and GPP. Our results showed that areas with little anthropogenic impact displayed a more rapid and resilient restoration of the ecosystem. The spatial distribution of vegetation and impervious surfaces further highlights that areas closer to mountains have shown higher resilience while urban coastal areas have faced greater challenges in recovering from atmospheric events, thus showing the importance of preserving native vegetation, particularly mangroves, for long-term ecosystem stability. This study contributes to a deeper understanding of the dynamic interactions within urban coastal ecosystems in insular territories, emphasizing their resilience in the context of both natural atmospheric events and human activity. The insights gained from this research offer valuable guidance for managing and safeguarding ecosystems in similar regions characterized by their susceptibility to extreme weather phenomena. Full article
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20 pages, 3358 KB  
Article
Bioactive Pyrrolo[2,1-f][1,2,4]triazines: Synthesis, Molecular Docking, In Vitro Cytotoxicity Assay and Antiviral Studies
by Nataliya N. Mochulskaya, Svetlana K. Kotovskaya, Ilya I. Butorin, Mikhail V. Varaksin, Valery N. Charushin, Vladimir L. Rusinov, Yana L. Esaulkova, Alexander V. Slita, Polina A. Ilyina and Vladimir V. Zarubaev
Chemistry 2023, 5(4), 2657-2676; https://doi.org/10.3390/chemistry5040171 - 21 Nov 2023
Cited by 2 | Viewed by 4054
Abstract
A series of 2,4-disubstituted pyrrolo[2,1-f][1,2,4]triazines containing both aryl and thienyl substituents were synthesized by exploiting the 1,3-cycloaddition reaction of N(1)-ethyl-1,2,4-triazinium tetrafluoroborates with dimethyl acetylenedicarboxylate. The antiviral activity of the synthesized compounds against influenza virus strain A/Puerto Rico/8/34 (H1N1) was studied in [...] Read more.
A series of 2,4-disubstituted pyrrolo[2,1-f][1,2,4]triazines containing both aryl and thienyl substituents were synthesized by exploiting the 1,3-cycloaddition reaction of N(1)-ethyl-1,2,4-triazinium tetrafluoroborates with dimethyl acetylenedicarboxylate. The antiviral activity of the synthesized compounds against influenza virus strain A/Puerto Rico/8/34 (H1N1) was studied in experiments on Madin-Darby canine kidney (MDCK) cell culture. Among the pyrrolo[2,1-f][1,2,4]triazine derivatives, compounds with low toxicity and high antiviral activity were identified. Dimethyl 4-(4-methoxyphenyl)-7-methyl-2-p-tolylpyrrolo[2,1-f][1,2,4]triazine-5,6-dicarboxylate was found to demonstrate the best antiviral activity (IC50 4 µg/mL and selectivity index 188). Based on the results of in vitro tests and molecular docking studies performed, a plausible mechanism of action for these compounds was suggested to involve inhibition of neuraminidase. Full article
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15 pages, 3995 KB  
Article
Vegetative Flow Resistance for Erosion Control Using Grass Species from the Caribbean Region
by Walter Silva-Araya and Enrique Rodríguez-Quiñones
Sustainability 2023, 15(8), 6580; https://doi.org/10.3390/su15086580 - 13 Apr 2023
Cited by 3 | Viewed by 2803
Abstract
Vegetative channels convey runoff effectively, prevent flooding, protect soil against erosion, avoid the formation of gullies, maintain adequate water quality, and reduce the generation of sediments. The degree of retardance as a measure of the drag force on the vegetation cover is a [...] Read more.
Vegetative channels convey runoff effectively, prevent flooding, protect soil against erosion, avoid the formation of gullies, maintain adequate water quality, and reduce the generation of sediments. The degree of retardance as a measure of the drag force on the vegetation cover is a crucial parameter for determining resistance to water flow in these channels. This research developed a new procedure to assess Manning’s coefficient and retardance index for vegetation using four Caribbean Area grass species: Bahía Grass (Paspalum notatum), Zoysia Grass (Zoysia sp.), Pangola Grass (Digitaria eriantha), and Bermuda Grass (Cynodon dactylon). The USDA-NRCS Caribbean Area identified 16 species as vegetative lining for waterways and proposed a classification according to the degree of vegetative retardance. The category for these species was developed for use in the Western Gulf Region and required validation for the Caribbean region. A modified universal log law fitted the velocity distributions above the vegetative lining in the experiments. The energy equation for a gradually varied flow, the momentum equation, and Manning’s equation provided a solution for Manning’s coefficient. The procedure allowed us to assign a degree of retardance to the species obtained by comparing Manning’s coefficients with those from USDA-NRCS. Results show that retardance degrees published in the Puerto Rico Erosion and Sedimentation Control Handbook for Developing Areas apply to the species tested in this project. This research identified a new retardance degree for Pangola grass when the plant height is less than 0.15 m. The experimental values for Manning’s coefficient are also recommended for use in overland flow conditions. Full article
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20 pages, 2974 KB  
Article
Aquatic Macroinvertebrates as Bioindicators of Water Quality: A Study of an Ecosystem Regulation Service in a Tropical River
by Christopher E. Orozco-González and María E. Ocasio-Torres
Ecologies 2023, 4(2), 209-228; https://doi.org/10.3390/ecologies4020015 - 23 Mar 2023
Cited by 21 | Viewed by 30155
Abstract
In this study, aquatic macroinvertebrates were used as bioindicators to determine the ecological conditions of the Lapa River, located between the municipalities of Cayey and Salinas, Puerto Rico. The water quality of the river was evaluated through the calculation of the Puerto Rico [...] Read more.
In this study, aquatic macroinvertebrates were used as bioindicators to determine the ecological conditions of the Lapa River, located between the municipalities of Cayey and Salinas, Puerto Rico. The water quality of the river was evaluated through the calculation of the Puerto Rico Biological Monitoring Working Party (BMWP-PR), as well as its degree of contamination using the Puerto Rico Family Biotic Index (FBI-PR). Bimonthly sampling was conducted across four sampling sites for a period of 12 months. The sampling sites were positioned upstream and downstream within the nature reserve, and outside and downstream its borders. The BMWP-PR results showed that the site upstream-inside the nature reserve had good water quality, and the site downstream-inside the nature reserve had regular water quality, showing some areas with eutrophication. The water quality outside-downstream from the nature reserve was poor. The FBI-PR results showed that there was mild organic contamination inside the nature reserve, while there was substantial organic contamination in the site that was outside-downstream from the nature reserve. We concluded that the section of the river located within the nature reserve had better ecological conditions than the stretch of the river located outside-downstream of the nature reserve, because it is located within a protected area that has barely been impacted by human activity. Full article
(This article belongs to the Special Issue The Ecology of Rivers, Floodplains and Oxbow Lakes)
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16 pages, 1150 KB  
Article
Synthesis, Anti-Influenza H1N1 and Anti-Dengue Activity of A-Ring Modified Oleanonic Acid Polyamine Derivatives
by Irina Smirnova, Anastasiya Petrova, Gul’nara Giniyatullina, Anna Smirnova, Alexandrina Volobueva, Julia Pavlyukova, Vladimir Zarubaev, Tran Van Loc, Thao Tran Thi Phoung, Vu Thi Bich Hau, Nguyen Thi Thu Thuy, Myint Myint Khine and Oxana Kazakova
Molecules 2022, 27(23), 8499; https://doi.org/10.3390/molecules27238499 - 2 Dec 2022
Cited by 13 | Viewed by 2871
Abstract
A series of sixteen A-ring modified (2,3-indolo-, 2-benzylidene) oleanonic acid derivatives, holding some cyclic amines, linear polyamines and benzylaminocarboxamides at C28, has been synthesized and screened for antiviral activity against influenza A/PuertoRico/8/34 (H1N1) and Dengue virus serotypes of DENV-1, -2, -3, -4. It [...] Read more.
A series of sixteen A-ring modified (2,3-indolo-, 2-benzylidene) oleanonic acid derivatives, holding some cyclic amines, linear polyamines and benzylaminocarboxamides at C28, has been synthesized and screened for antiviral activity against influenza A/PuertoRico/8/34 (H1N1) and Dengue virus serotypes of DENV-1, -2, -3, -4. It was found that 28-homopiperazine 2 and 3-N-phthalyl 22 amides of oleanonic acid demonstrated high potency with selectivity index SI 27 (IC50 21 μM) and 42 (IC50 12 μM). Oleanonic acid aminoethylpiperazine amide 6 and C-azepano-erythrodiol 23 appeared to be the most effective compounds against DENV-1 (IC50′s 67 and 107 μM) and -2 (IC50′s 86 and 68 μM correspondingly) serotypes. Full article
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23 pages, 6091 KB  
Article
Novel [1,2,4]triazolo[3,4-b][1,3,4]thiadiazine and [1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine Derivatives: Synthesis, Anti-Viral In Vitro Study and Target Validation Activity
by Andrey V. Khramchikhin, Mariya A. Skryl’nikova, Iana L. Esaulkova, Ekaterina O. Sinegubova, Vladimir V. Zarubaev, Maxim A. Gureev, Aleksandra M. Puzyk and Vladimir A. Ostrovskii
Molecules 2022, 27(22), 7940; https://doi.org/10.3390/molecules27227940 - 16 Nov 2022
Cited by 9 | Viewed by 3071
Abstract
This study of the interaction system of binucleophilic 3-substituted 4-amino-4H-1,2,4-triazole-5-thiols and 3-phenyl-2-propynal made it possible to develop a new approach to synthesis of such isomeric classes as 7-benzylidene-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine and 8-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine. Among the 20 compounds studied in vitro [...] Read more.
This study of the interaction system of binucleophilic 3-substituted 4-amino-4H-1,2,4-triazole-5-thiols and 3-phenyl-2-propynal made it possible to develop a new approach to synthesis of such isomeric classes as 7-benzylidene-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine and 8-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine. Among the 20 compounds studied in vitro against influenza A/Puerto Rico/8/34 (H1N1) virus, half of them demonstrated selectivity index (SI) of 10 or higher and one of them (4-((3-phenylprop-2-yn-1-yl)amino)-4H-1,2,4-triazole-3-thiol) possessed the highest (SI > 300). Docking results and values showed that the preferred interactant for our ligands was M2 proton channel of the influenza A virus. Protein-ligand interactions modeling showed that the aliphatic moiety of ligands could negatively regulate target activity level. Full article
(This article belongs to the Special Issue Recent Advances in the Use of Azoles in Medicinal Chemistry)
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12 pages, 1637 KB  
Article
Bicyclic Isoxazoline Derivatives: Synthesis and Evaluation of Biological Activity
by Kseniya N. Sedenkova, Kristian S. Andriasov, Marina G. Eremenko, Yuri K. Grishin, Vera A. Alferova, Anna A. Baranova, Nikolay A. Zefirov, Olga N. Zefirova, Vladimir V. Zarubaev, Yulia A. Gracheva, Elena R. Milaeva and Elena B. Averina
Molecules 2022, 27(11), 3546; https://doi.org/10.3390/molecules27113546 - 31 May 2022
Cited by 15 | Viewed by 3930
Abstract
The application of non-planar scaffolds in drug design allows for the enlargement of the chemical space, and for the construction of molecules that have more effective target–ligand interactions or are less prone to the development of resistance. Among the works of the last [...] Read more.
The application of non-planar scaffolds in drug design allows for the enlargement of the chemical space, and for the construction of molecules that have more effective target–ligand interactions or are less prone to the development of resistance. Among the works of the last decade, a literature search revealed spirothiazamenthane, which has served as a lead in the development of derivatives active against resistant viral strains. In this work, we studied the novel molecular scaffold, which resembles spirothiazamenthane, but combines isoxazoline as a heterocycle and cyclooctane ring as a hydrophobic part of the structure. The synthesis of new 3-nitro- and 3-aminoisoxazolines containing spiro-fused or 1,2-annelated cyclooctane fragments was achieved by employing 1,3-dipolar cycloaddition of 3-nitro-4,5-dihydroisoxazol-4-ol 2-oxide or tetranitromethane-derived alkyl nitronates with non-activated alkenes. A series of spiro-sulfonamides was obtained by the reaction of 3-aminoisoxazoline containing a spiro-fused cyclooctane residue with sulfonyl chlorides. Preliminary screening of the compounds for antiviral, antibacterial, antifungal and antiproliferative properties in vitro revealed 1-oxa-2-azaspiro[4.7]dodec-2-en-3-amine and 3a,4,5,6,7,8,9,9a-octahydrocycloocta[d]isoxazol-3-amine with activity against the influenza A/Puerto Rico/8/34 (H1N1) virus in the submicromolar range, and high values of selectivity index. Further study of the mechanism of the antiviral action of these compounds, and the synthesis of their analogues, is likely to identify new agents against resistant viral strains. Full article
(This article belongs to the Special Issue Novelties in N-Heterocycles Chemistry: From Synthesis to Application)
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Article
Analysis of Particulate Matter (PM10) Behavior in the Caribbean Area Using a Coupled SARIMA-GARCH Model
by Esdra Alexis, Thomas Plocoste and Silvere Paul Nuiro
Atmosphere 2022, 13(6), 862; https://doi.org/10.3390/atmos13060862 - 25 May 2022
Cited by 8 | Viewed by 4651
Abstract
The aim of this study was to model the behavior of particles with aerodynamic diameter lower or equal to 10μm (PM10) in the Caribbean area according to African dust seasonality. To carry out this study, PM10 measurement from Guadeloupe (GPE) and [...] Read more.
The aim of this study was to model the behavior of particles with aerodynamic diameter lower or equal to 10μm (PM10) in the Caribbean area according to African dust seasonality. To carry out this study, PM10 measurement from Guadeloupe (GPE) and Puerto Rico (PR) between 2006 and 2010 were used. Firstly, the missing data issues were addressed using algorithms that we elaborated. Thereafter, the coupled SARIMA-GARCH (Seasonal Autoregressive Integrated Moving Average and Generalized Autoregressive Conditional Heteroscedastic) model was developed and compared to PM10 empirical data. The SARIMA process is representative of the main PM10 sources, while the heteroskedasticity is also taken into account by the GARCH process. In this framework, PM10 data from GPE and PR are decomposed into the sum of the background atmosphere (Bt = anthropogenic activities + marine aerosol), African dust seasonality (St = mineral dust), and extreme events processes (Ct). Akaike’s information criterion (AIC) helped us to choose the best model. Forecast evaluation indexes such as the Mean Absolute Percentage Error (MAPE), the Mean Absolute Scale Error (MASE), and Theil’s U statistic provided significant results. Specifically, the MASE and U values were found to be almost zero. Thus, these indexes validated the forecasts of the coupled SARIMA-GARCH model. To sum up, the SARIMA-GARCH combination is an efficient tool to forecast PM10 behavior in the Caribbean area. Full article
(This article belongs to the Special Issue Student-Led Research in Atmospheric Science)
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