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1.
J Phys Chem A ; 128(33): 6864-6878, 2024 Aug 22.
Artículo en Inglés | MEDLINE | ID: mdl-39129382

RESUMEN

Understanding the intricate factors governing intersystem crossing (ISC) in aromatic carbonyl compounds remains a long-standing interest among researchers. This study unveils the crucial roles of vibration in influencing the ISC of a typical aromatic carbonyl chromophore, benzanthrone, and how hydrogen bonding and solvent viscosity affect these vibrations and, thus, the associated ISC kinetics. We demonstrate that for benzanthrone, the ISC is exceedingly facile in an aprotic solvent, while in protic solvents, the ISC is significantly suppressed through the formation of the hydrogen-bonded state. Moreover, in a high-viscosity medium, ISC is further retarded due to restrictions of volume-changing motions, which may assist ISC. Theoretical calculations revealed that the C═O bond vibration and specific out-of-plane vibrations accompanying a volume change could be the probable coordinates for ISC. These findings provide valuable insights for tailoring the excited-state behavior of carbonyl-functionalized materials for diverse applications in photocatalysis, organic electronics, and biomedicine.

2.
J Phys Chem A ; 128(33): 6853-6863, 2024 Aug 22.
Artículo en Inglés | MEDLINE | ID: mdl-39137332

RESUMEN

The photochemistry and photophysics of thiocarbonyl compounds, analogues of carbonyl compounds with sulfur, have long been overshadowed by their counterparts. However, recent interest in visible light reactions has reignited attention toward these compounds due to their unique excited-state properties. This study delves into the ultrafast dynamics of 7-diethylaminothiocoumarin (TC1), a close analogue of the well-known probe molecule coumarin 1 (C1), to estimate intersystem crossing rates, understand the mechanisms of fluorescence and phosphorescence, and evaluate TC1's potential as a solvation dynamics probe. Enclosing TC1 within an organic capsule indicates its potential applications, even in aqueous environments. Ultrafast studies reveal a dominant subpicosecond intersystem crossing process, indicating the importance of upper excited singlet and triplet states in the molecule's photochemistry. The distinct fluorescence and phosphorescence origins, along with the presence of closely spaced singlet excited states, support the observed efficient intersystem crossing. The sulfur atom alters the excited-state behavior, shedding light on reactive triplet states and paving the way for further investigations.

3.
Explore (NY) ; 20(6): 103039, 2024 Aug 17.
Artículo en Inglés | MEDLINE | ID: mdl-39213977

RESUMEN

INTRODUCTION: Background: Premenstrual syndrome (PMS) is a common disorder among female population that adversely affects their physical and emotional well-being. Conventional treatments for PMS may have limitations and side effects, prompting a need for complementary therapeutic approaches. This double-blind, randomized, placebo-controlled trial aimed to investigate the efficacy of individualized Homeopathic medicines (IH) in treating PMS symptoms in comparison to placebo (PL). METHODS: This study recruited female participants of reproductive age who had been experiencing premenstrual syndrome (PMS) for >3 months, from the Outpatient Department. The participants were randomly assigned to receive either IH or PL. The measured outcomes included the Shortened Premenstrual Assessment Form (SPAF) questionnaire as the primary outcome, and the Premenstrual Tension Syndrome Visual Analogue Scale (PMTS-VAS) and the Premenstrual Tension Syndrome Observer Rating Scale - Revised (PMTS-OR) as secondary outcomes. These measures were assessed at baseline and every month for 3 months. RESULTS: The results showed a statistically significant reduction in total SPAF scores for the IH group compared to the placebo group (F = 11.340; P < 0.001) at month 2 (-5.5 ± 1.8, P = 0.003), and month 3 (-6.6 ± 2.0, P = 0.002). Additionally, there were significant reductions in PMTS-VAS and PMTS-OR scores in the IH compared to placebo group. Natrum muriaticum (n = 4/30, 13.3 %) was the most frequently indicated medicines in the study. Four adverse events (13.33 %) occurred in the IH group, and six adverse events (16.67 %) in the Placebo group, with no serious events reported, and no additional medicinal treatment was required for participants during the study period. CONCLUSIONS: Individualized Homeopathic medicines were found to be significantly effective, compared to placebo in reducing PMS symptoms. Further independent replication is warranted to validate and corroborate these findings, as well as to identify the most effective Homeopathic medicines for treating PMS symptoms. Until then, clinicians may consider these findings when exploring personalized and holistic therapeutic strategies for managing PMS. TRIAL REGISTRATION: CTRI/2020/11/028,796, dt. 02/11/2020.

4.
Small Methods ; : e2400200, 2024 Jul 11.
Artículo en Inglés | MEDLINE | ID: mdl-38992994

RESUMEN

A carbon paper-based gas diffusion electrode (GDE) is used with a bismuth(III) subcarbonate active catalyst phase for the electrochemical reduction of CO2 in a gas/electrolyte flow-by configuration electrolyser at high current density. It is demonstrated that in this configuration, the gas and catholyte phases recombine to form K2CO3/KHCO3 precipitates to an extent that after electrolyses, vast amount of K+ ions is found by EDX mapping in the entire GDE structure. The fact that the entirety of the GDE gets wetted during electrolysis should, however, not be interpreted as a sign of flooding of the catalyst layer, since electrolyte perspiring through the GDE can largely be removed with the outflow gas, and the efficiency of electrolysis (toward the selective production of formate) can thus be maintained high for several hours. For a full spatial scale quantitative monitoring of electrolyte penetration into the GDE, (relying on K+ ions as tracer) the method of inductively coupled plasma-mass spectrometry (ICP-MS) assisted energy dispersive X-ray (EDX) tomography is introduced. This new, cheap and robust tomography of non-uniform aspect ratio has a large planar span that comprises the entire GDE surface area and a submicrometer depth resolution, hence it can provide quantitative information about the amount and distribution of K+ remnants inside the GDE structure, in three dimensions.

5.
J Mol Graph Model ; 131: 108804, 2024 Sep.
Artículo en Inglés | MEDLINE | ID: mdl-38851045

RESUMEN

Density functional theory (DFT) investigation has been done to unravel the adsorption and dissociation nature of hydrogen molecule on 3d, 4d and 5d transition metal (M = Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Os, Ir, Pt or Au) atom doped activated carbon (AC) surface. Transition metal doped AC are found to be active catalyst for storage of hydrogen and also gives the stability of M - H bonds formed after bond breakage of H2 molecule. Transition metals are found to occupy the position on the five member ring rather than six member ring of the AC. Five member ring of the AC is seen to be more deformed than the six-member ring on metal doping. Higher values of LUMO-HOMO gap and vertical ionization potential and lower electron affinity signify the higher stability of hydrogen molecule adsorbed metal doped AC. Bond length and vibrational analysis of the adsorbed hydrogen molecule suggest the higher activation of hydrogen molecule on AC, where 4d and 5d metal doped ACs are found to be more efficient in comparison to 3d metal. Adsorbed hydrogen molecule on metal doped AC follows dissociation either via spill-over or via normal process. DFT evaluated rate constant and the transition states suggest that Ru, Rh, Os and Ir doped AC are found to be efficient in the dissociation of hydrogen molecule, while, Cu doped AC is seen to be worst in the same reaction. Deformed electron density, HOMO-LUMO isosurface, and density of states confirms the redistribution of electrons among H2 and metal doped AC surface. ΔGH values of Hydrogen evolution reaction also signifies the greater catalytic activities of Ru and Os supported activated carbon towards HER.


Asunto(s)
Hidrógeno , Teoría Cuántica , Energía Renovable , Elementos de Transición , Hidrógeno/química , Adsorción , Catálisis , Elementos de Transición/química , Carbón Orgánico/química , Modelos Moleculares , Teoría Funcional de la Densidad
6.
J Ayurveda Integr Med ; 15(3): 100928, 2024.
Artículo en Inglés | MEDLINE | ID: mdl-38795579

RESUMEN

Chronic Subdural Hematoma is a prevalent neurosurgical disorder associated with old age, often resulting from trauma. The condition has limited scope for conservative management, and invasive techniques are frequently used as preferred treatment. Complications often arise due to comorbidities associated with old age. This case details the treatment of the condition in a 71-year-old patient who presented with seizures, hemiparesis, tremor, and disorientation. The patient had a history of a fall a few weeks prior. Initially, the condition was managed through surgery, but recurrence occurred, accompanied by concurrent neurological signs. The patient was subsequently treated with Hamamelis virginica 200CH through homeopathic approach. Following this treatment, the patient returned to his previous state within seven days. No recurrence was observed during the three-month follow-up. This case underscores a positive role of homeopathic medicines in managing neurosurgical conditions such as subdural hematoma. The positive outcomes of this study provide preliminary evidence that may eventually contribute to the design of appropriate clinical trials.

7.
Prague Med Rep ; 125(1): 69-78, 2024.
Artículo en Inglés | MEDLINE | ID: mdl-38470440

RESUMEN

Gorlin-Goltz syndrome (GGS) is an infrequent multisystemic disease with an autosomal dominant trait, which depicted presence of numerous basal cell carcinoma in conjunction with multiorgan abnormalities. This syndrome may be diagnosed early by a dentist by routine radiographic exams in the first decade of life, since the keratocystic odontogenic tumour are usually one of the first manifestations of the syndrome. This article includes a case report of the GGS with regard to its history, incidence, etiology, features, investigations, diagnostic criteria, keratocystic odontogenic tumour and treatment modalities.


Asunto(s)
Síndrome del Nevo Basocelular , Carcinoma Basocelular , Tumores Odontogénicos , Neoplasias Cutáneas , Niño , Humanos , Síndrome del Nevo Basocelular/diagnóstico , Fenotipo
8.
Complement Med Res ; 31(2): 140-148, 2024.
Artículo en Inglés | MEDLINE | ID: mdl-38286113

RESUMEN

INTRODUCTION: Homeopathic medicines have been used for decades in the prevention and treatment of infectious diseases. However, the preventive efficacy of specific homeopathic medicines in COVID-19 is not well characterized. This study aimed to evaluate the comparative efficacy of prespecified homeopathic medicines in preventing COVID-19. METHODS: A community-based, double-blind, randomized, placebo-controlled trial was conducted on 4,034 participants residing in Ward No. 27 of the Howrah Municipal Corporation in India. Participants were randomized to receive one of three prespecified homeopathic medicines [Influenzinum 30C, Arsenicum album 30C, Anas barbariae hepatis et cordis extractum 200K (Oscillococcinum®)], or placebo. The outcomes were the incidence of laboratory-confirmed and suspected cases of COVID-19 during a follow-up period of 1 month. RESULTS: During the follow-up period, a total of 13 new laboratory-confirmed COVID-19 cases were reported in the study population. Among these, 5 cases in Influenzinum group, 2 cases in Arsenicum album group, 1 case in Oscillococcinum® group, and 5 cases in Placebo group were reported. On the other hand, number of suspected COVID-19 cases was significantly less in all the three homeopathic medicine groups compared to placebo. The least number of suspected cases reported in the Oscillococcinum® group (aOR: 0.058; 95% confidence interval [CI]: 0.029, 0.114), followed by the Arsenicum album (aOR: 0.337; 95% CI: 0.238, 0.475) and Influenzinum (aOR: 0.539; 95% CI: 0.401, 0.726) groups. CONCLUSION: Prespecified homeopathic medicines, particularly Oscillococcinum® and Arsenicum album 30C, may have a role in preventing COVID-19, especially in reducing the incidence of suspected or COVID-19-like respiratory illnesses. However, the result failed to demonstrate a statistically significant difference in the occurrence of confirmed cases of COVID-19 between the study groups. Further research is needed to evaluate the efficacy of these medicines in different populations and settings.EinleitungHomöopathische Arzneimittel werden seit Jahrzehnten zur Prävention und Behandlung von Infektionskrankheiten eingesetzt. Die Wirksamkeit spezifischer homöopathischer Arzneimittel zur Prophylaxe von COVID-19 ist jedoch nicht gut untersucht. Mit dieser Studie sollte die vergleichende Wirksamkeit spezifischer homöopathischer Arzneimittel bei der Prävention von COVID-19 untersucht werden.MethodenEs handelte sich um eine gemeindebasierte, doppelblinde, randomisierte, placebokontrollierte Studie mit 4.034 Teilnehmern, die im Bezirk Nr. 27 der Howrah Municipal Corporation in Indien lebten. Die Teilnehmer erhielten randomisiert eines von drei zuvor festgelegten homöopathischen Arzneimitteln [Influenzinum 30C, Arsenicum album 30C, Anas barbariae hepatis et cordis extractum 200K (Oscillococcinum®)] oder Placebo. Zielkriterien waren die Inzidenz von laborchemisch bestätigten und vermuteten COVID-19-Fällen während des Follow-up-Zeitraums von einem Monat.ErgebnisseWährend des Follow-up-Zeitraums wurden insgesamt 13 neue, laborchemisch bestätigte COVID-19-Fälle in der Studienpopulation berichtet, davon 5 Fälle in der Influenzinum-Gruppe, 2 Fälle in der Arsenicum album-Gruppe, 1 Fall in der Oscillococcinum®-Gruppe und 5 Fälle in der Placebo-Gruppe. Demgegenüber fiel Zahl der COVID-19-Verdachtsfälle in allen drei homöopathischen Arzneimittelgruppen signifikant geringer aus als in der Placebogruppe. Die wenigsten Verdachtsfälle wurden in der Oscillococcinum®-Gruppe berichtet (aOR: 0.058; 95%-KI: 0.029, 0.114), gefolgt von der Arsenicum album- (aOR: 0.337; 95%-KI: 0.238, 0.475) und der Influenzinum- (aOR: 0.539; 95%-KI: 0.401, 0.726) Gruppe.SchlussfolgerungSpezifische homöopathische Arzneimittel, insbesondere Oscillococcinum® und Arsenicum album 30C, könnten bei der Prävention von COVID-19 eine Rolle spielen, vor allem bei der Senkung der Inzidenz von COVID-19-Verdachtsfällen oder COVID-19-ähnlichen Atemwegserkrankungen. Allerdings war kein statistisch signifikanter Unterschied im Auftreten von bestätigten COVID-19-Fällen zwischen den Studiengruppen nachweisbar. Weitere Untersuchungen sind erforderlich, um die Wirksamkeit dieser Arzneimittel in verschiedenen Populationen und Umgebungen zu bewerten.

10.
Avicenna J Med ; 13(3): 151-162, 2023 Jul.
Artículo en Inglés | MEDLINE | ID: mdl-37799183

RESUMEN

Background Chronic heart failure (CHF) is a prevalent cardiovascular condition that can significantly impact the quality of life and increase mortality risk. Yoga is a mind-body therapy that has been studied as a potential complementary treatment for CHF. However, the effectiveness of yoga in improving outcomes in patients with CHF remains uncertain. Methods We conducted a systematic review of randomized controlled trials (RCTs) evaluating the effects of yoga on outcomes in patients with CHF. We searched the PubMed, Embase, Scopus, Cochrane Library, and IndMED databases from inception to March 2023. The outcomes of interest were left ventricular ejection fraction (LVEF), cardiac biomarkers, exercise capacity, quality of life, and cardiac function. Results We identified 11 RCTs that met our inclusion criteria, involving a total of 552 participants. The meta-analysis showed that yoga was associated with significant improvements in peak VO 2 (mean difference [MD]= 3.29; 95% Confidence Interval [CI]: 1.64 to 4.94; I 2 = 0%), exercise capacity (MD=101.54; 95% CI: 6.24 to 196.83; I 2 = 96%), quality of life (MD = -19.99; 95% CI: -25.76 to -14.22; I 2 = 43%), NT-proBNP (MD = -288.78; 95% CI: -492.20 to -85.37; I 2 = 94%), and 6-minute walk test (MD = 101.54; 95% CI: 6.24-196.83; I 2 = 96%), but not in the left ventricular ejection fraction (MD = 4.28; 95% CI: -1.14 to 9.70; I 2 = 93%). Subgroup analysis suggested that the effect of yoga on the quality of life is more pronounced in patients with the "New York Heart Association" (NYHA) class I and II CHF patients and in those who practiced yoga for longer durations. No serious adverse events related to yoga were reported. Most of the included studies were of "low" quality. Conclusion Current evidence suggests that yoga may be an effective complementary and integrative therapy for improving peak VO 2 exercise capacity, NT-proBNP, and quality of life in patients with CHF. However, the low-quality evidence does not render us to conclude anything beyond doubt or draw any firm clinical recommendation. Future high-quality studies are needed to explore the optimal duration and frequency of yoga practice and its effects on long-term outcomes in this population.

11.
Complement Med Res ; 30(6): 544-552, 2023.
Artículo en Inglés | MEDLINE | ID: mdl-37660686

RESUMEN

INTRODUCTION: Ramsay Hunt syndrome (RHS) is an uncommon neurological complication resulting from the reactivation of latent herpes zoster virus. The condition often presents with facial paralysis, palatal ulcers, dysphagia, and altered taste sensation, leading to reduced quality of life. Standard therapeutic options for RHS have limitations, prompting the exploration of alternative treatments with improved prognostic outcomes. This case report aims to present a noteworthy clinical observation of RHS managed with individualized homeopathic treatment, emphasizing its potential therapeutic effect. CASE DESCRIPTION: A 24-year-old female patient exhibited left-sided facial weakness, along with palatal ulcers, dysphagia, and ageusia, prompting the diagnosis of RHS. Following the principles of homeopathy, a personalized therapeutic regimen was formulated, consisting tailored administration of Rhus toxicodendron, Spigelia anthelmia, and Sulfur. The House-Brackmann scale was employed to objectively assess the severity of facial palsy, while photographic documentation tracked the progression of palatal ulcers and facial paralysis. Over a carefully monitored observation period of 14 days, the patient demonstrated notable therapeutic response. There was a significant reduction in the extent of palatal ulceration and left-sided facial palsy exhibited marked improvement. Subsequent days of follow-up witnessed a consistent amelioration of the patient's condition, substantiating the effect of the individualized homeopathic treatment. CONCLUSION: This case report highlights an exceptional instance of RHS recovery within a relatively short timeframe, achieved through the administration of individualized homeopathic therapy. The favorable outcomes observed in this case underscore the potential of homeopathy as a promising intervention for RHS management. Nevertheless, further systematic investigations are imperative to comprehensively evaluate the scope and applicability of homeopathy in the treatment of RHS.EinleitungDas Ramsay­Hunt­Syndrom (RHS) ist eine seltene neurologische Komplikation, die durch die Reaktivierung einer latenten Herpes­Zoster­Virusinfektion verursacht wird. Die Krankheit manifestiert sich häufig mit Gesichtslähmung, Ulcerationen am Gaumen, Dysphagie und verändertem Geschmacksempfinden und ist mit einer Einschränkung der Lebensqualität verbunden. Die Standardtherapieoptionen für RHS sind begrenzt, weshalb nach alternativen Behandlungsmöglichkeiten mit besseren prognostischen Ergebnissen gesucht wird. Im vorliegenden Fallbericht wird eine interessante klinische Beobachtung bei RHS vorgestellt, das mit individualisierter Homöopathie behandelt wurde, und deren potenzielle therapeutische Wirksamkeit wird hervorgehoben.Der FallEine 24-jährige Patientin zeigte eine linksseitige Gesichtsschwäche in Verbindung mit Ulcerationen am Gaumen, Dysphagie und Ageusie, so dass die Diagnose RHS gestellt wurde. Gemäß den Prinzipien der Homöopathie wurde ein personalisiertes Therapieschema formuliert, das die individuell zugeschnittene Gabe von Rhus toxicodendron, Spigelia anthelmia, und Sulphur umfasste. Die objektive Bewertung des Schweregrads der Gesichtslähmung erfolgte mithilfe der House-Brackmann-Skala, wohingegen das Fortschreiten der Gaumenulcerationen und der Gesichtslähmung fotografisch dokumentiert wurde. Während eines sorgfältig überwachten Beobachtungszeitraums von 14 Tagen zeigte die Patientin ein deutliches therapeutisches Ansprechen. Das Ausmaß der Gaumenulcerationen ging signifikant zurück, und die linksseitige Gesichtslähmung besserte sich deutlich. In den folgenden Tagen besserte sich der Zustand der Patientin kontinuierlich, was die Wirkung der individualisierten homöopathischen Behandlung untermauert.SchlussfolgerungDieser Fallbericht beleuchtet einen ungewöhnlichen Fall von Genesung nach einem RHS innerhalb relativ kurzer Zeit, die durch Verabreichung einer individualisierten homöopathischen Therapie erreicht wurde. Die im vorliegenden Fall beobachteten günstigen Ergebnisse unterstreichen das Potenzial der Homöopathie als vielversprechende Intervention zur Behandlung von RHS. Allerdings sind weitere systematische Untersuchungen unabdingbar, um den Umfang und die Anwendbarkeit der Homöopathie bei der Behandlung von RHS umfassend zu beurteilen.


Asunto(s)
Trastornos de Deglución , Parálisis Facial , Herpes Zóster Ótico , Homeopatía , Femenino , Humanos , Adulto Joven , Adulto , Herpes Zóster Ótico/terapia , Calidad de Vida , Úlcera
12.
Environ Sci Technol ; 57(34): 12701-12712, 2023 08 29.
Artículo en Inglés | MEDLINE | ID: mdl-37590157

RESUMEN

Recent restrictions on marine fuel sulfur content and a heightened regulatory focus on maritime decarbonization are driving the deployment of low-carbon and low-sulfur alternative fuels for maritime transport. In this study, we quantified the life-cycle greenhouse gas and sulfur oxide emissions of several novel marine biofuel candidates and benchmarked the results against the emissions reduction targets set by the International Maritime Organization. A total of 11 biofuel pathways via four conversion processes are considered, including (1) biocrudes derived from hydrothermal liquefaction of wastewater sludge and manure, (2) bio-oils from catalytic fast pyrolysis of woody biomass, (3) diesel via Fischer-Tropsch synthesis of landfill gas, and (4) lignin ethanol oil from reductive catalytic fractionation of poplar. Our analysis reveals that marine biofuels' life-cycle greenhouse gas emissions range from -60 to 56 gCO2e MJ-1, representing a 41-163% reduction compared with conventional low-sulfur fuel oil, thus demonstrating a considerable potential for decarbonizing the maritime sector. Due to the net-negative carbon emissions from their life cycles, all waste-based pathways showed over 100% greenhouse gas reduction potential with respect to low-sulfur fuel oil. However, while most biofuel feedstocks have a naturally occurring low-sulfur content, the waste feedstocks considered here have higher sulfur content, requiring hydrotreating prior to use as a marine fuel. Combining the break-even price estimates from a published techno-economic analysis, which was performed concurrently with this study, the marginal greenhouse gas abatement cost was estimated to range from -$120 to $370 tCO2e-1 across the pathways considered. Lower marginal greenhouse gas abatement costs were associated with waste-based pathways, while higher marginal greenhouse gas abatement costs were associated with the other biomass-based pathways. Except for lignin ethanol oil, all candidates show the potential to be competitive with a carbon credit of $200 tCO2e-1 in 2016 dollars, which is within the range of prices recently received in connection with California's low-carbon fuel standard.


Asunto(s)
Aceites Combustibles , Gases de Efecto Invernadero , Animales , Biocombustibles , Lignina , Pirólisis , Madera , Azufre , Carbono , Etanol , Estadios del Ciclo de Vida
13.
ACS Catal ; 13(12): 8169-8182, 2023 Jun 16.
Artículo en Inglés | MEDLINE | ID: mdl-37342835

RESUMEN

The hydrogen evolution reaction (HER) is often considered parasitic to numerous cathodic electro-transformations of high technological interest, including but not limited to metal plating (e.g., for semiconductor processing), the CO2 reduction reaction (CO2RR), the dinitrogen → ammonia conversion (N2RR), and the nitrate reduction reaction (NO3-RR). Herein, we introduce a porous Cu foam material electrodeposited onto a mesh support through the dynamic hydrogen bubble template method as an efficient catalyst for electrochemical nitrate → ammonia conversion. To take advantage of the intrinsically high surface area of this spongy foam material, effective mass transport of the nitrate reactants from the bulk electrolyte solution into its three-dimensional porous structure is critical. At high reaction rates, NO3-RR becomes, however, readily mass transport limited because of the slow nitrate diffusion into the three-dimensional porous catalyst. Herein, we demonstrate that the gas-evolving HER can mitigate the depletion of reactants inside the 3D foam catalyst through opening an additional convective nitrate mass transport pathway provided the NO3-RR becomes already mass transport limited prior to the HER onset. This pathway is achieved through the formation and release of hydrogen bubbles facilitating electrolyte replenishment inside the foam during water/nitrate co-electrolysis. This HER-mediated transport effect "boosts" the effective limiting current of nitrate reduction, as evidenced by potentiostatic electrolyses combined with an operando video inspection of the Cu-foam@mesh catalysts under operating NO3-RR conditions. Depending on the solution pH and the nitrate concentration, NO3-RR partial current densities beyond 1 A cm-2 were achieved.

14.
J Phys Chem B ; 127(14): 3151-3163, 2023 04 13.
Artículo en Inglés | MEDLINE | ID: mdl-37013807

RESUMEN

Over the past 20 years, the most studied and debated aspect of macromolecular crowding is how it affects protein stability. Traditionally, it is explained by a delicate balance between the stabilizing entropic effect and the stabilizing or destabilizing enthalpic effect. However, this traditional crowding theory cannot explain experimental observations like (i) negative entropic effect and (ii) entropy-enthalpy compensation. Herein, we provide experimental evidence that associated water dynamics plays a crucial role in controlling protein stability in the crowded milieu for the first time. We have correlated the modulation of associated water dynamics with the overall stability and its individual components. We showed that rigid associated water would stabilize the protein through entropy but destabilize it through enthalpy. In contrast, flexible associated water destabilizes the protein through entropy but stabilizes through enthalpy. Consideration of entropic and enthalpic modulation through crowder-induced distortion of associated water successfully explains the negative entropic part and entropy-enthalpy compensation. Furthermore, we argued that the relationship between the associated water structure and protein stability should be better understood by individual entropic and enthalpic components instead of the overall stability. Although a huge effort is necessary to generalize the mechanism, this report provides a unique way of understanding the relationship between protein stability and associated water dynamics, which might be a generic phenomenon and should trigger much research in this area.


Asunto(s)
Proteínas , Agua , Agua/química , Termodinámica , Entropía , Proteínas/química , Estabilidad Proteica
15.
Explore (NY) ; 19(2): 243-250, 2023.
Artículo en Inglés | MEDLINE | ID: mdl-36115790

RESUMEN

BACKGROUND: Hemiparesis is a serious motor impairment following stroke and affecting around 65% of stroke patients. This trial attempts to study the efficacy of individualized homeopathic medicines (IHMs) in comparison with identical-looking placebos in treatment of post-stroke hemiparesis (PSH) in the mutual context of standard physiotherapy (SP). METHODS: A 3-months, open-label, randomized, placebo-controlled trial (n = 60) was conducted at the Organon of Medicine outpatient departments of National Institute of Homoeopathy, West Bengal, India. Patients were randomized to receive IHMs plus SP (n = 30) or identical-looking placebos plus SP (n = 30). Primary outcome measure was Medical Research Council (MRC) muscle strength grading scale; secondary outcomes were Stroke Impact Scale (SIS) version 2.0, Modified Ashworth Scale (MAS), and stroke recovery 0-100 visual analogue scale (VAS) scores; all measured at baseline and 3 months after intervention. Group differences and effect sizes (Cohen's d) were calculated on intention-to-treat sample. RESULTS: Although overall improvements were higher in the IHMs group than placebos with small to medium effect sizes, the group differences were statistically non-significant (all P>0.05, unpaired t-tests). Improvement in SIS physical problems was significantly higher in IHMs than placebos (mean difference 2.0, 95% confidence interval 0.3 to 3.8, P = 0.025, unpaired t-test). Causticum, Lachesis mutus, and Nux vomica were the most frequently prescribed medicines. No harms, unintended effects, homeopathic aggravations or any serious adverse events were reported from either group. CONCLUSION: There was a small, but non-significant direction of effect favoring homeopathy against placebos in treatment of post-stroke hemiparesis. TRIAL REGISTRATION: CTRI/2018/10/016196; UTN: U1111-1221-7664.


Asunto(s)
Homeopatía , Accidente Cerebrovascular , Humanos , Accidente Cerebrovascular/complicaciones , Modalidades de Fisioterapia , Paresia/tratamiento farmacológico , Paresia/etiología , India , Resultado del Tratamiento , Método Doble Ciego
16.
Bioengineering (Basel) ; 9(12)2022 Dec 02.
Artículo en Inglés | MEDLINE | ID: mdl-36550964

RESUMEN

More than the half of the global population consume rice as their primary energy source. Therefore, this work focused on the development of a prediction model to minimize agricultural loss in the paddy field. Initially, rice plant diseases, along with their images, were captured. Then, a big data framework was used to encounter a large dataset. In this work, at first, feature extraction process is applied on the data and after that feature selection is also applied to obtain the reduced data with important features which is used as the input to the classification model. For the rice disease datasets, features based on color, shape, position, and texture are extracted from the infected rice plant images and a rough set theory-based feature selection method is used for the feature selection job. For the classification task, ensemble classification methods have been implemented in a map reduce framework for the development of the efficient disease prediction model. The results on the collected disease data show the efficiency of the proposed model.

17.
Environ Sci Technol ; 56(23): 17206-17214, 2022 12 06.
Artículo en Inglés | MEDLINE | ID: mdl-36409825

RESUMEN

Renewable, low-carbon biofuels offer the potential opportunity to decarbonize marine transportation. This paper presents a comparative techno-economic analysis and process sustainability assessment of four conversion pathways: (1) hydrothermal liquefaction (HTL) of wet wastes such as sewage sludge and manure; (2) fast pyrolysis of woody biomass; (3) landfill gas Fischer-Tropsch synthesis; and (4) lignin-ethanol oil from the lignocellulosic ethanol biorefinery utilizing reductive catalytic fractionation. These alternative marine biofuels have a modeled minimum fuel selling price between $1.68 and $3.98 per heavy fuel oil gallon equivalent in 2016 U.S. dollars based on a mature plant assessment. The selected pathways also exhibit good process sustainability performance in terms of water intensity compared to the petroleum refineries. Further, the O and S contents of the biofuels vary widely. While the non-HTL biofuels exhibit negligible S content, the raw biocrudes via HTL pathways from sludge and manure show relatively high S contents (>0.5 wt %). Partial or full hydrotreatment can effectively lower the biocrude S content. Additionally, co-feeding with other low-sulfur wet wastes such as food waste can provide another option to produce raw biocrude with lower S content to meet the target with further hydrotreatment. This study indicates that biofuels could be a cost-effective fuel option for the marine sector. Marine biofuels derived from various feedstocks and conversion technologies could mitigate marine biofuel adoption risk in terms of feedstock availability and biorefinery economics.


Asunto(s)
Biocombustibles , Eliminación de Residuos , Aguas del Alcantarillado , Estiércol , Alimentos , Biomasa , Etanol
18.
J Phys Chem B ; 126(46): 9516-9527, 2022 11 24.
Artículo en Inglés | MEDLINE | ID: mdl-36378950

RESUMEN

Influence of the metal center on hydrolysis of organometallic anticancer complexes containing an N-phenyl-2-pyridinecarbothioamide (PCA) ligand, [M(η6-p-cymene)(N-phenyl-2-pyridinecarbothioamide)Cl]+ (M = RuII, 1A, and OsII, 2A), as well as their N-fluorophenyl derivatives [M(η6-p-cymene)(N-fluorophenyl-2-pyridinecarbothioamide)Cl]+ (M = RuII, 1B, and OsII, 2B) have been investigated using the DFT method in aqueous medium. The activation energy barriers for the hydrolysis of 1A (21.5 kcal/mol) and 1B (20.7 kcal/mol) are found to be significantly lower than those of their corresponding osmium analogs 2A (28.6 kcal/mol) and 2B (27.5 kcal/mol). DFT evaluated results reveal the inertness of Os(II)-PCA complex toward the hydrolysis that rationalizes the experimental observations. However, the incorporation of fluoride substituent slightly decreases the activation energy for the hydrolysis of Ru(II)- and Os(II)-PCA. In addition, the interaction of hydrolyzed Ru(II)-PCAs (1AH and 1BH) and Os(II)-PCAs (2AH and 2BH) complexes with the histidine (Hist) have also been investigated. The aquated 1BH and 2BH show an enhanced propensity toward the interaction with histidine, and their activation Gibbs free energies are calculated to be 15.9 and 18.9 kcal/mol, respectively. ONIOM (QM/MM) study of the resulting aquated complexes inside histone protein shows the maximum stability of the 2BH complex having a binding energy of -43.6 kcal/mol.


Asunto(s)
Antineoplásicos , Compuestos Organometálicos , Rutenio , Osmio/química , Rutenio/química , Histidina , Hidrólisis , Antineoplásicos/farmacología , Antineoplásicos/química , Compuestos Organometálicos/química
19.
J Hazard Mater ; 439: 129504, 2022 10 05.
Artículo en Inglés | MEDLINE | ID: mdl-36104893

RESUMEN

Electrochemical nitrate reduction (NO3-RR) is considered a promising approach to remove environmentally harmful nitrate from wastewater while simultaneously producing ammonia, a product with high value. An important consideration is the choice of catalyst, which is required not only to accelerate NO3-RR but also to direct the product selectivity of the electrolysis toward ammonia production. To this end, we demonstrate the fabrication of novel Ni foam catalysts produced through a dynamic hydrogen bubble template assisted electrodeposition process. The resulting foam morphology of the catalyst is demonstrated to crucially govern its overall electrocatalytic performance. More than 95% Faradaic efficiency of ammonia production was achieved in the low potential range from -0.1 to -0.3 V vs. RHE. Hydrogen was found to be the only by-product of the nitrate reduction. Intriguingly, no other nitrogen containing products (e.g., NO,N2O, or N2) formed during electrolysis, thus indicating a 100% selective (nitrate→ammonia) conversion. Therefore, this novel Ni foam catalyst is a highly promising candidate for truly selective (nitrate→ammonia) electroreduction and a promising alternative to mature copper-based NO3-RR benchmark catalysts. Excellent catalytic performance of the novel Ni foam catalyst was also observed in screening experiments under conditions mimicking those in wastewater treatment.


Asunto(s)
Amoníaco , Nitratos , Aerosoles , Hidrógeno , Óxidos de Nitrógeno , Oxidación-Reducción
20.
J Integr Complement Med ; 28(2): 114-123, 2022 Feb.
Artículo en Inglés | MEDLINE | ID: mdl-35099279

RESUMEN

Objectives: Accumulated evidence garnered in the last few decades has highlighted the role of yoga in health and disease. The overwhelming mortality and morbidity mediated by noncommunicable epidemics such as heart disease and cancer have fostered a search for mechanisms to attenuate them. Despite overwhelming success in acute care, the efficacy of modern medicines has been limited on this front. Yoga is one of the integrative therapies that has come to light as having a substantial role in preventing and mitigating such disorders. It thus seems trite to analyze and discuss the research advancements in yoga for 2020. The present review attempts to distill recent research highlights from voluminous literature generated in 2020. Methods: This review was conducted on the articles published or assigned to an issue in 2020. The authors searched the PubMed database for clinical studies published in the English language, using yoga (including meditation) as the intervention, and having an adequate description of the intervention. Then, they extracted data from each study into a standardized Google sheet. Results: A total of 1149 citations were retrieved in the initial search. Of these, 46 studies met eligibility criteria and were finally included. The studies were predominantly on mental health and neuropsychology, addressing various issues such as anxiety, postural balance, migraine, academic performance, and childhood neglect. Anxiety, stress, and depression were other common denominators. Eight studies were on cardiorespiratory systems, including exercise capacity, cardiac rehabilitation, myocardial infarction, and hypertension. Three studies were on diabetes, evaluating the effect of yoga. Five studies focused on cognition, health status, and autonomic regulation and few others included cancers, infertility, ulcerative colitis, urinary incontinence, restless leg syndrome, rheumatoid arthritis, chronic pain, and metabolic syndrome. Finally, most studies were on noncommunicable diseases with one exception, human immunodeficiency virus; two randomized controlled trials were dedicated to it. Conclusions: Yoga has been studied under a wide variety of clinicopathological conditions in the year 2020. This landscape review intends to provide an idea of the role of yoga in various clinical conditions and its future therapeutic implications.


Asunto(s)
Dolor Crónico , Meditación , Yoga , Ansiedad , Niño , Humanos , Salud Mental
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