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1.
Langmuir ; 40(8): 4434-4446, 2024 02 27.
Artículo en Inglés | MEDLINE | ID: mdl-38345916

RESUMEN

Capsaicin, a chemical compound present in chili peppers, is widely acknowledged as the main contributor to the spicy and hot sensations encountered during consumption. Elevated levels of capsaicin can result in meals being excessively spicy, potentially leading to health issues, such as skin burning, irritation, increased heart rate and circulation, and discomfort in the gastrointestinal system and even inducing nausea or diarrhea. The level of spiciness that individuals can tolerate may vary, so what may be considered incredibly hot for one person could be mild for another. To ensure food safety, human healthcare, regulatory compliance, and quality control in spicy food products, capsaicin levels must be measured. For these purposes, a reliable and stable sensor is required to quantify the capsaicin level. To leverage the effect of zinc oxide (ZnO), herein, we demonstrated the one-step fabrication process of an electronic tongue (E-Tongue) based on an electrochemical biosensor for the determination of capsaicin. ZnO was electrodeposited on the indium tin oxide (ITO) surface. The biosensor demonstrated the two notable linear ranges from 0.01 to 50 µM and from 50 to 500 µM with a limit of detection (LOD) of 2.1 nM. The present study also included the analysis of real samples, such as green chilis, red chili powder, and dried red chilis, to evaluate their spiciness levels. Furthermore, the E-Tongue exhibited notable degrees of sensitivity, selectivity, and long-term stability for a duration of more than a month. The development of an E-Tongue for capsaicin real-time monitoring as a point-of-care (POC) device has the potential to impact various industries and improve safety, product quality, and healthcare outcomes.


Asunto(s)
Capsaicina , Óxido de Zinc , Humanos , Capsaicina/química , Óxido de Zinc/química , Nariz Electrónica , Compuestos de Estaño
2.
Bioprocess Biosyst Eng ; 47(11): 1767-1775, 2024 Nov.
Artículo en Inglés | MEDLINE | ID: mdl-38822156

RESUMEN

Fruits are a very good source of various nutrients that can boost overall human health. In these days, the recovery of therapeutic compounds from different fruit wastes is trending in research, which might not only minimize the waste problem but also encounter a higher demand for various enzymes that could have antimicrobial properties against infectious diseases. The goal of this review is to focus on the recovery of therapeutic enzymes from fruit wastes and its present-day tendency for utilization. Here we discussed different parts of fruit waste, such as pulp, pomace, seed, kernel, peel, etc., that produce therapeutic enzymes like amylase, cellulose, lipase, laccase, pectinase, etc. These bioactive enzymes are present in different parts of fruit and could be used as therapeutics against various infectious diseases. This article provides a thorough knowledge compilation of therapeutic enzyme isolation from fruit waste on a single platform, distinctly informative, and significant review work on the topic that is envisioned to encourage further research ideas in these areas that are still under-explored. This paper explains the various aspects of enzyme isolation from fruit and vegetable waste and their biotherapeutic potential that could provide new insights into the development of biotherapeutics and attract the attention of researchers to enhance translational research magnitude further.


Asunto(s)
Antiinfecciosos , Frutas , Frutas/química , Antiinfecciosos/farmacología , Antiinfecciosos/uso terapéutico , Antiinfecciosos/química , Humanos , Proteínas de Plantas/aislamiento & purificación , Proteínas de Plantas/química
3.
Beilstein J Org Chem ; 20: 1189-1197, 2024.
Artículo en Inglés | MEDLINE | ID: mdl-38887567

RESUMEN

In the current work, we analyzed the origin of difference in stabilities among the germacrene A and hedycaryol-derived carbocations. This study focused on twelve hydrocarbons derived from germacrene A and twelve from hedycaryol, which can be divided into three groups: four molecules containing 6-6 bicyclic rings, four 5-7 bicyclic compounds with the carbocation being on the seven-membered ring and the remaining four 5-7 bicyclic compounds with the carbocation on the five-membered ring. The variations in energy within the groups of carbocations (i.e., 6-6 and two kinds of 5-7 bicyclic carbocations) can be ascribed to intramolecular repulsion interactions, as seen from non-covalent interactions plots. Despite the structural similarities between germacrene A and hedycaryol cations, they possess a somewhat different stability trend. These differences are attributed to C+···OH intramolecular interactions present in some hedycaryol cations, which are absent in the carbocations derived from germecrene A.

4.
J Chem Inf Model ; 61(6): 2957-2966, 2021 06 28.
Artículo en Inglés | MEDLINE | ID: mdl-34047191

RESUMEN

The coronavirus SARS-CoV-2 main protease, Mpro, is conserved among coronaviruses with no human homolog and has therefore attracted significant attention as an enzyme drug target for COVID-19. The number of studies targeting Mpro for in silico screening has grown rapidly, and it would be of great interest to know in advance how well docking methods can reproduce the correct ligand binding modes and rank these correctly. Clearly, current attempts at designing drugs targeting Mpro with the aid of computational docking would benefit from a priori knowledge of the ability of docking programs to predict correct binding modes and score these correctly. In the current work, we tested the ability of several leading docking programs, namely, Glide, DOCK, AutoDock, AutoDock Vina, FRED, and EnzyDock, to correctly identify and score the binding mode of Mpro ligands in 193 crystal structures. None of the codes were able to correctly identify the crystal structure binding mode (lowest energy pose with root-mean-square deviation < 2 Å) in more than 26% of the cases for noncovalently bound ligands (Glide: top performer), whereas for covalently bound ligands the top score was 45% (EnzyDock). These results suggest that one should perform in silico campaigns of Mpro with care and that more comprehensive strategies including ligand free energy perturbation might be necessary in conjunction with virtual screening and docking.


Asunto(s)
COVID-19 , SARS-CoV-2 , Antivirales , Benchmarking , Humanos , Simulación del Acoplamiento Molecular , Péptido Hidrolasas , Inhibidores de Proteasas
5.
Phys Chem Chem Phys ; 21(9): 4975-4987, 2019 Feb 27.
Artículo en Inglés | MEDLINE | ID: mdl-30758388

RESUMEN

The molecular-level understanding of THz spectra of aqueous solutions under ambient conditions has been greatly advanced in recent years. Here, we go beyond previous analyses by performing ab initio molecular dynamics simulations of glycine in water with artificially frozen solute or solvent molecules, respectively, while computing the total THz response as well as its decomposition into mode-specific resonances based on the "supermolecular solvation complex" technique. Clamping the water molecules and keeping glycine moving breaks the coupling of glycine to the structural dynamics of the solvent, however, the polarization and dielectric solvation effects in the static solvation cage are still at work since the full electronic structure of the quenched solvent is taken into account. The complementary approach of fixing glycine reveals both the dynamical and electronic response of the solvation cage at the level of its THz response. Moreover, to quantitatively account for the electronic contribution solely due to solvent embedding, the solute species is "vertically desolvated", thus preserving the fully coupled solute-solvent motion in terms of the solute's structural dynamics in solution, while its electronic structure is no longer subject to solute-solvent polarization and charge transfer effects. When referenced to the free simulation of Gly(aq), this three-fold approach allows us to decompose the THz spectral contributions due to the correlated solute-solvent dynamics into entirely structural and purely electronic effects. Beyond providing hitherto unknown insights, the observed systematic changes of THz spectra in terms of peak shifts and lineshape modulations due to conformational freezing and frozen solvation cages might be useful to investigate the solvation of molecules in highly viscous H-bonding solvents such as ionic liquids and even in cryogenic ices as relevant to polar stratospheric and dark interstellar clouds.


Asunto(s)
Congelación , Glicina/química , Espectroscopía de Terahertz , Agua/química , Simulación de Dinámica Molecular , Solventes/química
6.
Chemphyschem ; 17(18): 2938-44, 2016 Sep 19.
Artículo en Inglés | MEDLINE | ID: mdl-27168491

RESUMEN

The spectroscopy and dynamics of water/methanol (MeOH) mixtures at hydroxylated silica surfaces is investigated from atomistic simulations. The particular focus is on how the structural dynamics of MeOH changes when comparing surface-bound and MeOH in the bulk. From analyzing the frequency frequency correlation functions it is found that the dynamics on the picosecond time scale differs by almost a factor of two. While the relaxation time is 2.0 ps for MeOH in the bulk solvent it is considerably slowed-down to 3.5 ps for surface-bound MeOH. Surface-adsorbed MeOH molecules reside there for several nanoseconds and their H-bonds are strongly oriented towards the surface-OH groups. These results are of particular relevance for chromatographic systems where the solvent may play a central role in their function. The present simulations suggest that surface-sensitive spectroscopic techniques should be useful in better characterizing such heterogeneous systems and provide detailed insight into solvent dynamics and structure relevant in chromatographic applications.

7.
Phys Chem Chem Phys ; 18(12): 8364-77, 2016 Mar 28.
Artículo en Inglés | MEDLINE | ID: mdl-26898750

RESUMEN

The central governing factors that influence the efficiency of photoelectrochemical (PEC) water splitting reaction are photon absorption, effective charge-carrier separation, and surface electrochemistry. Attempts to improve one of the three factors may debilitate other factors and we explore such issues in hydrogenated TiO2, wherein a significant increase in optical absorption has not resulted in a significant increase in PEC performance, which we attribute to the enhanced recombination rate due to the formation of amorphization/disorderness in the bulk during the hydrogenation process. To this end, we report a methodology to increase the charge-carrier separation with enhanced optical absorption of hydrogenated TiO2. Current methodology involves hydrogenation of non-metal (N and S) doped TiO2 which comprises (1) lowering of the band gap through shifting of the valence band via less electronegative non-metal N, S-doping, (2) lowering of the conduction band level and the band gap via formation of the Ti(3+) state and oxygen vacancies by hydrogenation, and (3) material processing to obtain a disordered surface structure which favors higher electrocatalytic (EC) activity. This design strategy yields enhanced PEC activity (%ABPE = 0.38) for the N-S co-doped TiO2 sample hydrogenated at 800 °C for 24 h over possible combinations of N-S co-doped TiO2 samples hydrogenated at 500 °C/24 h, 650 °C/24 h and 800 °C/72 h. This suggests that hydrogenation at lower temperatures does not result in much increase in optical absorption and prolonged hydrogenation results in an increase in optical absorption but a decrease in charge carrier separation by forming disorderness/oxygen vacancies in the bulk. Furthermore, the difference in double layer capacitance (C(dl)) calculated from electrochemical impedance spectroscopy (EIS) measurements of these samples reflects the change in the electrochemical surface area (ECSA) and facilitates assessing the key role of surface electrochemistry in PEC water splitting reaction. Additionally, we observed a blue-shift of the absorption spectrum and a decrease in both electrochemical (EC) and photoelectrochemical (PEC) activities after the removal of surface layers through focused ion beam (FIB) sputtering suggesting the importance of surface defects and photon absorption.

8.
Biol Trace Elem Res ; 2024 Sep 06.
Artículo en Inglés | MEDLINE | ID: mdl-39240307

RESUMEN

Ayurveda has a long-standing tradition of healthcare in Southeast Asia. Swarnaprash, a classical Ayurveda preparation, is commonly given as the pre-lacteal feed to neonates to prevent labor-related complications and infections. It comprises incinerated gold particles (InAuP/Swarna Bhasma), honey (Madhu), and clarified butter oil (CBO/Cow Ghrita). This in vitro study aimed to evaluate the therapeutic potential of the individual ingredients and combinations of Swarnaprash against selected neonatal gut pathobionts and symbionts. The study employed sophisticated instruments, including SEM with EDAX and X-ray diffraction analysis, to investigate the shape and structural disparities in the ingredients of Swarnaprash. The reported size of gold particles in Swarnaprash ranges from 0.6 to 9.5 µm. These particles are relatively smaller than those in Swarna Bhasma but larger than synthetic gold particles. Swarnaprash demonstrated both bactericidal and bacteriostatic activity against selected neonatal gut pathobionts, with the largest inhibition zones observed for P. aeruginosa and S. Typhi. It surpassed the individual efficacy of its components-Prash, InAuPs, honey, or CBO alone. Notably, Swarnaprash did not affect the selected beneficial gut bacteria. The results warrant further in vivo and clinical studies to explore the effects of Swarnaprash on neonatal gut flora, which would provide vital information for research in neonatal healthcare.

9.
Sci Rep ; 14(1): 23795, 2024 10 11.
Artículo en Inglés | MEDLINE | ID: mdl-39394443

RESUMEN

Breast Cancer (BC) is the most common cause of cancer-associated deaths in females worldwide. Despite advancements in BC treatment driven by extensive characterization of its molecular hallmarks, challenges such as drug resistance, tumor relapse, and metastasis persist. Therefore, there is an urgent need for alternative treatment approaches with multi-modal efficacy to overcome these hurdles. In this context, natural bioactives are increasingly recognized for their pivotal role as anti-cancer compounds. This study focuses on predicting molecular targets for key herbal phytoconstituents-gallic acid, piperine, quercetin, resveratrol, and beta-sitosterol-present in the polyherbal formulation, Krishnadi Churna. Using an in-silico network pharmacology model, key genes were identified and docked against these marker compounds and controls. Mammary carcinoma emerged as the most significant phenotype of the putative targets. Analysis of an online database revealed that out of 135 predicted targets, 134 were mutated in breast cancer patients. Notably, ESR1, CYP19A1, and EGFR were identified as key genes which are known to regulate the BC progression. Docking studies demonstrated that the herbal phytoconstituents had similar or better docking scores than positive controls for these key genes, with convincing protein-ligand interactions confirmed by molecular dynamics simulations, MM/GBSA and free energy landscape (FEL) analysis. Overall, this study highlights the predictive potential of herbal phytoconstituents in targeting BC genes, suggesting their promise as a basis for developing new therapeutic formulations for BC.


Asunto(s)
Neoplasias de la Mama , Receptor alfa de Estrógeno , Simulación del Acoplamiento Molecular , Sitoesteroles , Neoplasias de la Mama/tratamiento farmacológico , Neoplasias de la Mama/patología , Neoplasias de la Mama/metabolismo , Neoplasias de la Mama/genética , Humanos , Femenino , Receptor alfa de Estrógeno/metabolismo , Receptor alfa de Estrógeno/genética , Sitoesteroles/farmacología , Sitoesteroles/química , Resveratrol/farmacología , Resveratrol/química , Alcaloides/farmacología , Alcaloides/química , Antineoplásicos Fitogénicos/farmacología , Antineoplásicos Fitogénicos/química , Antineoplásicos Fitogénicos/uso terapéutico , Quercetina/farmacología , Quercetina/química , Ácido Gálico/farmacología , Ácido Gálico/química , Fitoquímicos/farmacología , Fitoquímicos/química , Estilbenos/farmacología , Estilbenos/química , Farmacología en Red , Aromatasa , Piperidinas , Benzodioxoles , Alcamidas Poliinsaturadas
10.
Protein Sci ; 33(3): e4929, 2024 Mar.
Artículo en Inglés | MEDLINE | ID: mdl-38380729

RESUMEN

Domains known as von Willebrand factor type D (VWD) are found in extracellular and cell-surface proteins including von Willebrand factor, mucins, and various signaling molecules and receptors. Many VWD domains have a glycine-aspartate-proline-histidine (GDPH) amino-acid sequence motif, which is hydrolytically cleaved post-translationally between the aspartate (Asp) and proline (Pro). The Fc IgG binding protein (FCGBP), found in intestinal mucus secretions and other extracellular environments, contains 13 VWD domains, 11 of which have a GDPH cleavage site. In this study, we investigated the structural and biophysical consequences of Asp-Pro peptide cleavage in a representative FCGBP VWD domain. We found that endogenous Asp-Pro cleavage increases the resistance of the domain to exogenous proteolytic degradation. Tertiary structural interactions made by the newly generated chain termini, as revealed by a crystal structure of an FCGBP segment containing the VWD domain, may explain this observation. Notably, the Gly-Asp peptide bond, upstream of the cleavage site, assumed the cis configuration in the structure. In addition to these local features of the cleavage site, a global organizational difference was seen when comparing the FCGBP segment structure with the numerous other structures containing the same set of domains. Together, these data illuminate the outcome of GDPH cleavage and demonstrate the plasticity of proteins with VWD domains, which may contribute to their evolution for function in a dynamic extracellular environment.


Asunto(s)
Dipéptidos , Prolina , Factor de von Willebrand , Factor de von Willebrand/química , Factor de von Willebrand/metabolismo , Ácido Aspártico , Péptidos
11.
J Chromatogr Sci ; 2024 May 05.
Artículo en Inglés | MEDLINE | ID: mdl-38706309

RESUMEN

Ayurveda emphasizes the propagation of nature in maintaining health. In the present scenario, we have seen the faith of people in herbal drugs during the Covid 19 outbreak. The raises in the number of peoples have been using herbal drugs to boost immunity against infectious diseases shows the popularity of this ancient system of medicine. The standardization of Ayush Kvatha Churna (AKC), work set out to establish a straightforward, accurate and sensitive HPTLC method for the identification and quantification of marker compounds. The Rosmarinic acid, trans-Cinnamaldehyde and Piperine were used for the estimation of markers in Ayush Kvatha Churna by using HPTLC with a solvent system, consisting of Toluene: Ethyl acetate: Ethyl alcohol: Formic acid (5.6:2.4:2: 0.3 v/v/v/v). The Rf value 0.33 for Rosmarinic Acid, 0.69 for Piperine and 0.77 for trans-Cinnamaldehyde was observed and it is exactly complying with the corresponding bands in Ayush Kvatha Churna. The technique has been effectively verified and validated, enabling it to be used for the standardization or quantitative analysis of Rosmarinic acid, trans-Cinnamaldehyde and piperine in Ayush Kvatha Churna.

12.
J Mol Graph Model ; 125: 108610, 2023 12.
Artículo en Inglés | MEDLINE | ID: mdl-37657331

RESUMEN

This manuscript presents the all-atom molecular dynamics simulations to investigate intermolecular structure and solvation thermodynamics of Na+ ion in two different ammonium-based protic ionic liquids (1) Butyl Ammonium hydrogen bisulfate [BA+][HSO4-], (2) Tri-butyl ammonium hydrogen bisulfate [TBA+][HSO4-]. The ionic liquid [BA+][HSO4-] show a more coordinated behavior when compared to [TBA+][HSO4-], which is observed over the temperature range from 278 K to 348 K. Hydrogens of the cations show a hydrogen bonding interaction with oxygens of anions. The cationic [TBA+] molecules show more solvation behavior with anions when compared to the [BA+]. The Na+ ion show a strong coordination structure with [HSO4-] in [TBA+][HSO4-] when compared to the [BA+][HSO4-]. We further calculate the detailed solvation free energy (ΔG) calculations using thermodynamic integration. We found that the ΔG of Na+ is more favorable in [TBA+][HSO4-] when compared to [BA+][HSO4-] in the temperature range varying from 278 K to 348 K. With the temperature rise, we observe the more favorable solvation of Na+ in both ionic liquids. On the other hand, the solvation of Cl- becomes less favorable. Overall, this manuscript provides detailed molecular level structural and thermodynamic origins of Na+ in protic ionic liquids useful for designing and developing sustainable electrolytes for Na+ battery applications.


Asunto(s)
Líquidos Iónicos , Iones , Termodinámica , Sulfato de Amonio , Hidrógeno
13.
J Phys Chem B ; 127(1): 151-162, 2023 01 12.
Artículo en Inglés | MEDLINE | ID: mdl-36580021

RESUMEN

The rate of proton abstraction of the carbon acid nitroethane by Asp402 is accelerated by a factor of 108 in the enzyme nitroalkane oxidase (NAO) relative to that by the organic base acetate ion in water. The Cα proton of nitroalkanes is known to exhibit an abnormal correlation between its acidity strength and the rate of deprotonation, with an unusually slow rate of deprotonation in water. This work examines the origin of NAO catalysis, revealing that the rate enhancement by the enzyme is due to transition-state stabilization, restoring the normal behavior of the linear free energy relationship of Bronsted acids. Interestingly, NAO employs the ubiquitous cofactor flavin adenosine diphosphate (FAD) to perform the subsequent oxidation. Does the FAD cofactor also affect the catalytic rate of the initial proton transfer process of the overall nitroalkane oxidation? Classical molecular dynamics and path-integral simulations using a reaction-specific combined quantum mechanics/molecular mechanics (QM/MM) approach were carried out to obtain the free energy reaction profiles, or the potentials of mean force, for the enzymatic reaction and for a model reaction in aqueous solution, as well as for the 2'-deoxy-FAD co-factor-modified NAO. Free energy perturbation calculations suggest that transition-state stabilization of the reactive fragment is the primary cause of the catalytic effect. It is found that the FAD cofactor plays a crucial role in increasing the Cα proton acidity, via specific hydrogen bonding and π-stacking interactions, although these factors have a smaller effect on the enhancement of the rate of deprotonation. Model QM calculations of the π-stacking complexes between the FAD isoalloxazine ring and the neutral and anionic nitroethane, respectively, reveal that the anionic π-stacking complex is more stable than the neutral one by 15.7 kcal/mol, and a net π-stacking energy of 17.3 kcal/mol is obtained. Hence, the isoalloxazine ring, in addition to serving as a very potent oxidizing agent via the formation of covalent intermediate structures, is able to exert a considerable amount of catalytic effect through noncovalent π-stacking interactions.


Asunto(s)
Protones , Agua , Catálisis , Agua/química
14.
Chin J Integr Med ; 29(5): 470-480, 2023 May.
Artículo en Inglés | MEDLINE | ID: mdl-36094769

RESUMEN

Coalescence of traditional medicine Ayurveda and in silico technology is a rigor for supplementary development of future-ready effective traditional medicine. Ayurveda is a popular traditional medicine in South Asia, emanating worldwide for the treatment of metabolic disorders and chronic illness. Techniques of in silico biology are not much explored for the investigation of a variety of bioactive phytochemicals of Ayurvedic herbs. Drug repurposing, reverse pharmacology, and polypharmacology in Ayurveda are areas in silico explorations that are needed to understand the rich repertoire of herbs, minerals, herbo-minerals, and assorted Ayurvedic formulations. This review emphasizes exploring the concept of Ayurveda with in silico approaches and the need for Ayurinformatics studies. It also provides an overview of in silico studies done on phytoconstituents of some important Ayurvedic plants, the utility of in silico studies in Ayurvedic phytoconstituents/formulations, limitations/challenges, and prospects of in silico studies in Ayurveda. This article discusses the convergence of in silico work, especially in the least explored field of Ayurveda. The focused coalesce of these two domains could present a predictive combinatorial platform to enhance translational research magnitude. In nutshell, it could provide new insight into an Ayurvedic drug discovery involving an in silico approach that could not only alleviate the process of traditional medicine research but also enhance its effectiveness in addressing health care.


Asunto(s)
Medicina Tradicional , Farmacología en Red , Medicina Ayurvédica , Descubrimiento de Drogas/métodos , Atención a la Salud
15.
Nat Prod Res ; 37(22): 3902-3908, 2023.
Artículo en Inglés | MEDLINE | ID: mdl-36525466

RESUMEN

Sickle cell disease (SCD) is a rare inherited disorder in which red blood cells (RBCs) under oxidative stress have altered sickle shape resulting in clinical complications. In this study, a library of pure natural products were screened to see their effectiveness in preventing sickling induced in blood samples of SCA patients, ex-vivo. The results indicated that baicalin (1) and naringenin (2), reduced sickling by 46.03 and 37.48 percent, respectively, compared to positive control, 4-hydroxybenzoic acid (4-HBA), which inhibited RBC sickling by 56.87 percent. As a result of this screening, two compounds, baicalin (1) and naringenin (2), have been identified as potent sickling inhibitors. Study has clearly shown promising role of flavonoids for the management of SCD crisis for that not effective therapy is available. These phytochemicals or plant extracts can be explored further as an alternative anti-sickling remedy, owing to their high efficacy in the management of SCD crisis.

16.
Dalton Trans ; 51(40): 15312-15321, 2022 Oct 18.
Artículo en Inglés | MEDLINE | ID: mdl-36043387

RESUMEN

The activity of an OER electrocatalyst is a strong function of the reaction kinetics at the active sites, which can be influenced by catalytic engineering (e.g., heterostructure, doping, and the addition of cocatalysts). Herein, we report the improved reaction kinetics of cobalt oxide for the OER via the addition of high valence vanadium and thereafter doping with sulphur (S-Co3V2O8). The addition of vanadium increases the oxygen vacancy while the doping of sulphur increases the electronic conductivity of the electrocatalyst. The synergic effect of the oxygen vacancy and electronic conductivity increases the activity of S-Co3V2O8. Furthermore, S-Co3V2O8 showed the least Tafel slope, which showed the activity enhancement towards the oxygen evolution reaction. Moreover, the underlying reaction mechanism is explored by electrochemical impedance spectroscopy, which reveals that the ratio of polarisation resistance to double-layer capacitance is minimum for S-Co3V2O8, indicating the highest activity.

17.
J Complement Integr Med ; 19(2): 161-172, 2022 Jun 01.
Artículo en Inglés | MEDLINE | ID: mdl-34766744

RESUMEN

Childhood needs diverse nutritional requirements. Poor appetite, lifestyle changes, and poor digestion affects child immunity and make them prone to diseases. Kaumarabhritya, a branch of Ayurveda which deals in child and adolescent health care, has a unique concept of Swarna Prashana (SP) to promote generalized immunity and intellect. SP is commonly recommended to children between 0 and 12 years of age and given as a general health promoter to improve intellect, digestion, strength, immunity, longevity, and complexion. Multiple benefits of SP are mentioned in different Samhitas which needs to be explored on scientific background. Authors have highlighted content variabilities, plausible mechanisms, research tasks and potentials, lacunae, and future prospects about SP. This manuscript is a spotlight on current social, clinical, marketing, and scientific information of Swarna Prashana. SP can be a cost-effective, safe, infrastructure compatible, and prevention-centric approach to improve children's overall health status and has the potential to serve as a positive health care program for children.


Asunto(s)
Medicina Ayurvédica , Adolescente , Niño , Humanos
18.
J Chem Theory Comput ; 18(1): 167-178, 2022 Jan 11.
Artículo en Inglés | MEDLINE | ID: mdl-34905380

RESUMEN

Carbocations play key roles in classical organic reactions and have also been implicated in several enzyme families. A hallmark of carbocation chemistry is multitudes of competing reaction pathways, and to be able to distinguish between pathways with quantum chemical calculations, it is necessary to approach chemical accuracy for relative energies between carbocations. Here, we present an extensive study of the performance of selected density functional theory (DFT) methods in describing the thermochemistry and kinetics of carbocations and their corresponding neutral alkenes both in the gas-phase and within a hybrid quantum mechanics-molecular mechanics (QM/MM) framework. The density functionals are benchmarked against accurate ab initio methods such as CBS-QB3 and DLPNO-CCSD(T). Based on the findings in the gas-phase calculations of carbocations and alkenes, the best functionals are chosen and tested further for non-covalent interactions in model systems using QM and QM/MM methods. We compute the interaction energies between a model carbocation/alkane and model π, dipole, and hydrophobic systems using DFT and QM(DFT)/MM and compare with DLPNO-CCSD(T). These latter model systems are representative of side chains of amino acids such as phenylalanine/tyrosine, tryptophan, asparagine/glutamine, serine/threonine, methionine, and other hydrophobic groups. The Lennard-Jones parameters of the QM atoms in QM(DFT)/MM calculations are modified to obtain an optimal fit with the QM energies. Finally, a selected carbocation reaction is studied in the gas phase and in implicit chloroform solvent using QM and in explicit chloroform solvent using QM/MM and umbrella sampling simulations. This study highlights the highest accuracy possible with selected density functionals and QM/MM methods but also some limitations in using QM/MM methods for carbocation systems.

19.
Front Microbiol ; 13: 790339, 2022.
Artículo en Inglés | MEDLINE | ID: mdl-35422783

RESUMEN

Phylum Nematoda is of great economic importance. It has been a focused area for various research activities in distinct domains across the globe. Among nematodes, there is a group called entomopathogenic nematodes, which has two families that live in symbiotic association with bacteria of genus Xenorhabdus and Photorhabdus, respectively. With the passing years, researchers have isolated a wide array of bioactive compounds from these symbiotically associated nematodes. In this article, we are encapsulating bioactive compounds isolated from members of the family Heterorhabditidae inhabiting Photorhabdus in its gut. Isolated bioactive compounds have shown a wide range of biological activity against deadly pathogens to both plants as well as animals. Some compounds exhibit lethal effects against fungi, bacteria, protozoan, insects, cancerous cell lines, neuroinflammation, etc., with great potency. The main aim of this article is to collect and analyze the importance of nematode and its associated bacteria, isolated secondary metabolites, and their biomedical potential, which can serve as potential leads for further drug discovery.

20.
Case Rep Radiol ; 2021: 6660277, 2021.
Artículo en Inglés | MEDLINE | ID: mdl-33628563

RESUMEN

Fetus in fetu (FIF) is a very rare condition in which malformed fetus is found within the body of a living twin, most commonly within the retroperitoneum. It is a parasitic fetal twin of a diamniotic, monozygotic type. It should be differentiated from teratoma by the presence of organized vertebral column and appropriately arranged other organs or limbs around it. There is no such axial arrangement in teratoma, which has also got definite malignant potential. We report a case of FIF in a 21-year-old lady who presented late with nonspecific abdominal symptoms. Preoperative diagnosis of FIF in this case was made on computed tomography, and the patient underwent exploratory laparotomy with complete excision of mass. The excised mass in a sac was proven to be FIF on the basis of gross and histopathological examination. Surgical excision is the ideal treatment even teratoma being the differential diagnosis.

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