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1.
Clin Immunol ; 263: 110204, 2024 Jun.
Artículo en Inglés | MEDLINE | ID: mdl-38582251

RESUMEN

BACKGROUND: T-ALL is an aggressive hematological tumor that develops as the result of a multi-step oncogenic process which causes expansion of hematopoietic progenitors that are primed for T cell development to undergo malignant transformation and growth. Even though first-line therapy has a significant response rate, 40% of adult patients and 20% of pediatric patients will relapse. Therefore, there is an unmet need for treatment for relapsed/refractory T-ALL to develop potential targeted therapies. METHODS: Pediatric T-ALL patient derived T cells were grown under either nonskewingTh0 or Th1-skewing conditions to further process for ChIP-qPCR, RDIP-qPCR and other RT-PCR assays. Endogenous WASp was knocked out using CRISPR-Cas9 and was confirmed using flow cytometry and western blotting. LC-MS/MS was performed to find out proteomic dataset of WASp-interactors generated from Th1-skewed, human primary Th-cells. DNA-damage was assessed by immunofluorescence confocal-imaging and single-cell gel electrophoresis (comet assay). Overexpression of RNaseH1 was also done to restore normal Th1-transcription in WASp-deficient Th1-skewed cells. RESULTS: We discovered that nuclear-WASp is required for suppressing R-loop production (RNA/DNA-hybrids) at Th1-network genes by ribonucleaseH2 (RNH2) and topoisomerase1. Nuclear-WASp is associated with the factors involved in preventing and dissolving R-loops in Th1 cells. In nuclear- WASp-reduced malignant Th1-cells, R-loops accumulate in vivo and are processed into DNA-breaks by transcription-coupled-nucleotide-excision repair (TC-NER). Several epigenetic modifications were also found to be involved at Th1 gene locus which are responsible for active/repressive marks of particular genes. By demonstrating WASp as a physiologic regulator of programmed versus unprogrammed R-loops, we suggest that the transcriptional role of WASp in vivo extends also to prevent transcription-linked DNA damage during malignancy and through modification of epigenetic dysregulations. CONCLUSION: Our findings present a provocative possibility of resetting R-loops as a therapeutic intervention to correct both immune deficiency and malignancy in T-cell acute lymphoblastic leukemia patients and a novel role of WASp in the epigenetic regulation of T helper cell differentiation in T-ALL patients, anticipating WASp's requirement for the suppression of T-ALL progression.


Asunto(s)
Reparación por Escisión , Inestabilidad Genómica , Leucemia-Linfoma Linfoblástico de Células T Precursoras , Células TH1 , Proteína del Síndrome de Wiskott-Aldrich , Niño , Humanos , Daño del ADN , Inestabilidad Genómica/genética , Leucemia-Linfoma Linfoblástico de Células T Precursoras/genética , Leucemia-Linfoma Linfoblástico de Células T Precursoras/inmunología , Células TH1/inmunología , Transcripción Genética , Proteína del Síndrome de Wiskott-Aldrich/genética
2.
Appl Opt ; 63(4): 1058-1065, 2024 Feb 01.
Artículo en Inglés | MEDLINE | ID: mdl-38437404

RESUMEN

Chromatic dispersion (CD) is a major concern in high speed fiber optics communication systems. This work presents an efficient optical compensation technique with reduced complexity to mitigate CD effects in single mode fiber (SMF) at high data rates. The proposed method includes a post-dispersion mitigation system using a single linear chirped fiber Bragg grating (CFBG) with tanh apodization. Here, various parameters of CFBG, such as grating length, effective refractive index, and apodization function, are optimized to achieve effective CD compensation. Then, the system is extended to a 16-channel WDM link with each channel carrying data at 25 Gbps over 100 km. The simulation results show that the proposed model enhances the system performance while minimizing overall system complexity. The proposed system is also compatible with the prevailing fiber optics networks. The results are consistent with the findings published in recent studies.

3.
Chem Biodivers ; 21(8): e202400534, 2024 Aug.
Artículo en Inglés | MEDLINE | ID: mdl-38771305

RESUMEN

Pyrrole, with its versatile heterocyclic ring structure, serves as a valuable template for generating a diverse range of lead compounds with various pharmacophores. Researchers and scientists globally are intrigued by pyrrole and its analogs for their broad pharmacological potential, prompting thorough investigations aimed at advancing human welfare. This comprehensive review delves into the diverse activities exhibited by pyrrole compounds, encompassing their synthesis, reactions, and pharmacological properties alongside their derivatives. In addition to detailing the characteristics of pyrrole and its derivatives within the context of green chemistry, the review also examines microwave-assisted reactions. It provides insights into their chemical structures, natural occurrences, and potential applications across various domains. Furthermore, the article investigates structural alterations of pyrrole compounds and their implications on their functionality, highlighting their versatility as foundational elements for both functional materials and bioactive compounds. The review emphasizes the need for ongoing research and development in the field of pyrrole compounds to discover new activities and benefits.


Asunto(s)
Pirroles , Pirroles/química , Pirroles/farmacología , Pirroles/síntesis química , Humanos , Estructura Molecular , Antineoplásicos/farmacología , Antineoplásicos/química , Antineoplásicos/síntesis química , Microondas , Relación Estructura-Actividad , Tecnología Química Verde
4.
Clin Oral Investig ; 26(2): 1647-1656, 2022 Feb.
Artículo en Inglés | MEDLINE | ID: mdl-34436669

RESUMEN

INTRODUCTION: Smoked, and especially smokeless, tobacco are major causes of oral cancer globally. Here, we examine the oral bacteriome of smokers and of smokeless tobacco users, in comparison to healthy controls, using 16S rRNA gene sequencing. METHODS: Oral swab samples were collected from smokers, smokeless tobacco users, and healthy controls (n = 44). Microbial DNA was extracted and the 16S rRNA gene profiled using the Illumina MiSeq platform. Sequencing reads were processed using DADA2, and taxonomical classification was performed using the phylogenetic placement method. Differentially abundant taxa were identified using DESeq2, while functional metagenomes based on KEGG orthology abundance were inferred using LIMMA. RESULTS: A significantly higher microbial diversity was observed in smokeless tobacco users and smokers relative to controls (P < 0.05). Compositional differences in microbial communities were observed in all comparisons with healthy controls (PERMANOVA P < 0.05) but not between smokers and smokeless tobacco users. Levels of Fusobacterium spp., Saccharibacterium spp., and members of Shuttleworthia were elevated in smokers when compared to controls (BH adj P < 0.01). In addition, the relative abundance of three bacterial taxa belonging to genera Fusobacterium spp., Catonella, and Fretibacterium spp. was significantly increased in smokeless tobacco users relative to controls (BH adj P < 0.01). Major functional pathways significantly increased in smokeless tobacco users relative to both controls, and smokers were similar and involved amino acid metabolism including glutamate and aspartate biosynthesis and degradation (log FC > 1.5; BH adj P < 0.01). CONCLUSIONS: A distinct taxonomic and functional profile of oral microbiome in smokers and smokeless tobacco users as compared to healthy controls implicates a significant role of microbes and their metabolites in diseases associated with tobacco use including oral cancer. CLINICAL RELEVANCE: Future efforts in preventive, diagnostic, curative, and prognostic strategies for diseases associated with tobacco use in smokers and smokeless tobacco users could incorporate the oral microbiome.


Asunto(s)
Microbiota , Mucosa Bucal/microbiología , Tabaco sin Humo , Bacterias/clasificación , Humanos , Filogenia , ARN Ribosómico 16S/genética , Fumadores , Uso de Tabaco
5.
Angew Chem Int Ed Engl ; 58(15): 5008-5012, 2019 04 01.
Artículo en Inglés | MEDLINE | ID: mdl-30741500

RESUMEN

A solvent responsive dynamic nanoscale metal-organic framework (NMOF) [Zn(1 a)(H2 O)2 ] has been devised based on the self-assembly of ZnII and asymmetric bola-amphiphilic oligo-(p-phenyleneethynylene) (OPE) dicarboxylate linker 1 a having dodecyl and triethyleneglycolmonomethylether (TEG, polar) side chains. In THF solvent, NMOF showed nanovesicular morphology (NMOF-1) with surface decorated dodecyl chains. In water and methanol, NMOF exhibited inverse-nanovesicle (NMOF-2) and nanoscroll (NMOF-3) morphology, respectively, with surface projected TEG chains. The pre-formed NMOFs also unveiled reversible solvent responsive transformation of different morphologies. The flexible NMOF showed cyan emission and no cytotoxicity, allowing live cell imaging. Cisplatin (14.4 wt %) and doxorubicin (4.1 wt %) were encapsulated in NMOF-1 by non-covalent interactions and, in vitro and in vivo drug release was studied. The drug loaded NMOFs exhibited micromolar cytotoxicity.


Asunto(s)
Sistemas de Liberación de Medicamentos , Furanos/química , Estructuras Metalorgánicas/química , Imagen Óptica , Termodinámica , Antineoplásicos/química , Antineoplásicos/farmacología , Cisplatino/química , Cisplatino/farmacología , Doxorrubicina/química , Doxorrubicina/farmacología , Portadores de Fármacos/síntesis química , Portadores de Fármacos/química , Liberación de Fármacos , Células HeLa , Humanos , Estructuras Metalorgánicas/síntesis química , Solventes/química
6.
Bull Tokyo Dent Coll ; 59(4): 247-255, 2018 Nov 30.
Artículo en Inglés | MEDLINE | ID: mdl-30333369

RESUMEN

Interleukin-34 (IL-34), an alternative ligand for macrophage colony-stimulating factor receptor, plays an important role in osteoclastogenesis. The aim of this study was to analyze the effect of smoking on IL-34 levels in gingival crevicular fluid (GCF) and plasma in individuals with healthy periodontium and chronic generalized periodontitis (CP). A total of 60 individuals ranging in age from 25 to 55 years were enrolled in the study. The participants were divided into 4 groups: Group A, 30 samples (15 GCF and 15 plasma) obtained from 15 non-smokers with healthy periodontium; Group B, 30 samples (15 GCF and 15 plasma) from 15 smokers with healthy periodontium; Group C, 30 samples (15 GCF and 15 plasma) from 15 non-smokers with CP; and Group D, 30 samples (15 GCF and 15 plasma) from 15 smokers with CP. The Gingival Index and probing depth scores, together with the Clinical Attachment Level, were assessed in each group as clinical periodontal parameters. Levels of IL-34 in GCF and plasma were quantified using enzyme linked immunosorbent assay. The results showed that the mean IL-34 concentrations in GCF and plasma were highest in Group D, followed by Group C, Group B, and Group A, and the difference among them was statistically significant (p<0.05). The relatively elevated IL-34 levels observed here in smokers with CP suggest that this cytokine offers a potential inflammatory marker of periodontal disease in smokers.


Asunto(s)
Biomarcadores/análisis , Biomarcadores/sangre , Líquido del Surco Gingival/química , Interleucinas/sangre , Interleucinas/metabolismo , Fumar/efectos adversos , Adulto , Ensayo de Inmunoadsorción Enzimática , Femenino , Humanos , India , Masculino , Persona de Mediana Edad , Índice Periodontal , Bolsa Periodontal , Periodontitis/sangre , Periodontitis/etiología , Periodontitis/inmunología , Periodoncio/química , Fumadores
7.
Indian J Plast Surg ; 51(3): 266-273, 2018.
Artículo en Inglés | MEDLINE | ID: mdl-30983725

RESUMEN

INTRODUCTION: Flap monitoring using partial pressure of oxygen (pO2) is a proven modality. Instruments needed are expensive and are not readily available to a clinician. Here, pO2 of flap has been determined using readily available and cheap methods, and a cut-off value is calculated which helps in predicting flap outcome. METHODS AND RESULTS: Total 235 points on 84 skin flaps were studied. Capillary blood was collected from flap and fingertip using 1-ml syringes after at least 30 min of flap inset, and pO2 analysed using blood gas analyser. Fall/change of pO2 (difference of mean of pO2 [diff-pO2]) was also calculated by subtracting the flap pO2 from the finger pO2. Flap was monitored clinically in post-operative period and divided into two groups depending on its survival with Group 1 - dead points and Group 2 - alive points. pO2 and diff-pO2 amongst both the groups were compared and found to be statistically different (P = 0.0001). Cut-off value calculated for pO2 was found to be <86.3 mmHg with a sensitivity of 100% and specificity of 89.05%. The difference of >68.503 mmHg of flap pO2 compared from finger pO2 was calculated as a cut-off with sensitivity of 94.12 and specificity of 79.60%. CONCLUSIONS: Flap areas having intra-operative pO2 value <86.3 mmHG have higher chances (60.71%) of getting necrosis later. Similarly, if diff-pO2 compared to fingertip is >68.5 mmHg, chances of those points getting necrosed in post-operative period are high.

8.
Gen Dent ; 62(2): e8-e11, 2014.
Artículo en Inglés | MEDLINE | ID: mdl-24598510

RESUMEN

Variations in dental anatomy and root canal systems are often reported in the dental literature. Among them, Radix entomolaris (RE) is the presence of an additional lingual root in mandibular molars. Though RE appears relatively infrequently, knowledge of the condition will aid in its management. This article presents 2 case reports of RE and clinical guidelines for endodontic management.


Asunto(s)
Diente Molar/anomalías , Tratamiento del Conducto Radicular/métodos , Raíz del Diente/anomalías , Adolescente , Femenino , Humanos , Masculino , Mandíbula , Diente Molar/diagnóstico por imagen , Diente Molar/cirugía , Radiografía , Raíz del Diente/diagnóstico por imagen , Raíz del Diente/cirugía , Adulto Joven
9.
Pathol Res Pract ; 253: 155026, 2024 Jan.
Artículo en Inglés | MEDLINE | ID: mdl-38118219

RESUMEN

As patients continue to suffer from lymphoproliferative and myeloproliferative diseases known as haematopoietic malignancies can affect the bone marrow, blood, lymph nodes, and lymphatic and non-lymphatic organs. Despite advances in the current treatment, there is still a significant challenge for physicians to improve the therapy of HMs. WASp is an important regulator of actin polymerization and the involvement of WASp in transcription is thought to be linked to the DNA damage response and repair. In some studies, severe immunodeficiency and lymphoid malignancy are caused by WASp mutations or the absence of WASp and these mutations in WAS can alter the function and/or expression of the intracellular protein. Loss-of-function and Gain-of-function mutations in WASp have an impact on cancer malignancies' incidence and onset. Recent studies suggest that depending on the clinical or experimental situation, WASPs and WAVEs can operate as a suppressor or enhancers for cancer malignancy. These dual functions of WASPs and WAVEs in cancer likely arose from their multifaceted role in cells that could be targeted for anticancer drug development. The significant role and their association of WASp in Chronic myeloid leukaemia, Juvenile myelomonocytic leukaemia and T-cell lymphoma is discussed. In this review, we described the structure and function of WASp and its family mechanism, analysing major regulatory effectors and summarising the clinical relevance and drugs that specifically target WASp in disease treatment in various hematopoietic malignancies by different approaches.


Asunto(s)
Neoplasias Hematológicas , Neoplasias , Síndrome de Wiskott-Aldrich , Humanos , Proteína del Síndrome de Wiskott-Aldrich/genética , Proteína del Síndrome de Wiskott-Aldrich/metabolismo , Síndrome de Wiskott-Aldrich/genética , Síndrome de Wiskott-Aldrich/metabolismo , Síndrome de Wiskott-Aldrich/terapia , Neoplasias Hematológicas/genética , Biología Molecular , Actinas/metabolismo
10.
Cureus ; 16(7): e64117, 2024 Jul.
Artículo en Inglés | MEDLINE | ID: mdl-39119391

RESUMEN

Objective Porphyromonas gingivalis (P. gingivalis) is considered the predominant pathogen in association with different stages of periodontitis, and fim genes play a vital role in adherence and colonization. This study is thus aimed to detect the prevalence of P. gingivalis and the frequency of fim gene types among the clinical strains isolated from periodontitis patients. Methods Plaque samples (N = 45) were collected from patients with three different stages of periodontitis (n = 15 in each group). All the samples were inoculated onto sterile anaerobic blood agar and were processed anaerobically using a GasPak system at 37°C for five to seven days. Standard microbiological techniques were used to identify P. gingivalis. Genomic DNA was extracted, and polymerase chain reaction (PCR) was carried out to detect the frequency of three fim gene types, using specific primers. Results P. gingivalis was more prevalent in Group III (93.3%), followed by 26.7% in Group II, and 13.3% in Group I. Maximum isolates were seen in the age group of 40-50, with no significance within the genders. fim type I was frequent in Group III (78.5% (n = 11)), followed by 0.25% (n = 1) under Group II, with no other fim types in the other groups.  Conclusion Prevalence of P. gingivalis and frequency of fim genes, in association with its virulence, were observed. Periodical monitoring of such virulence genes would aid in the theranostic approach to combat the complications caused by P. gingivalis in periodontitis cases.

11.
Phys Eng Sci Med ; 47(2): 621-631, 2024 Jun.
Artículo en Inglés | MEDLINE | ID: mdl-38353927

RESUMEN

According to the World Health Organization (WHO), Atrial Fibrillation (AF) is emerging as a global epidemic, which has resulted in a need for techniques to accurately diagnose AF and its various subtypes. While the classification of cardiac arrhythmias with AF is common, distinguishing between AF subtypes is not. Accurate classification of AF subtypes is important for making better clinical decisions and for timely management of the disease. AI techniques are increasingly being considered for image classification and detection in various ailments, as they have shown promising results in improving diagnosis and treatment outcomes. This paper reports the development of a custom 2D Convolutional Neural Network (CNN) model with six layers to automatically differentiate Non-Atrial Fibrillation (Non-AF) rhythm from Paroxysmal Atrial Fibrillation (PAF) and Persistent Atrial Fibrillation (PsAF) rhythms from ECG images. ECG signals were obtained from a publicly available database and segmented into 10-second segments. Applying Constant Q-Transform (CQT) to the segmented ECG signals created a time-frequency depiction, yielding 98,966 images for Non-AF, 16,497 images for PAF, and 52,861 images for PsAF. Due to class imbalance in the PAF and PsAF classes, data augmentation techniques were utilized to increase the number of PAF and PsAF images to match the count of Non-AF images. The training, validation, and testing ratios were 0.7, 0.15, and 0.15, respectively. The training set consisted of 207,828 images, whereas the testing and validation set consisted of 44,538 images and 44,532 images, respectively. The proposed model achieved accuracy, precision, sensitivity, specificity, and F1 score values of 0.98, 0.98, 0.98, 0.97, and 0.98, respectively. This model has the potential to assist physicians in selecting personalized AF treatment and reducing misdiagnosis.


Asunto(s)
Fibrilación Atrial , Aprendizaje Profundo , Electrocardiografía , Fibrilación Atrial/diagnóstico por imagen , Humanos , Redes Neurales de la Computación , Procesamiento de Señales Asistido por Computador
12.
J Pharm Bioallied Sci ; 16(Suppl 2): S1442-S1446, 2024 Apr.
Artículo en Inglés | MEDLINE | ID: mdl-38882818

RESUMEN

Conservative caries removal has become an integral part of minimally invasive dentistry (MID). Polymer and Cera burs are two feasible MID methods. The aim of the study was to compare the efficiency of Polymer, Cera, and Tungsten carbide bur in dentin caries excavation of mandibular primary molars. 45 children in the age group of 6-8 years with dentin caries, not involving pulp in the second mandibular primary molars, were selected for the study. The three burs compared were polymer bur, Cera bur, and Tungsten Carbide bur. The excavation of carious lesion was performed with each burs using a slow-speed handpiece with 500-1000rpm. Caries removal efficiency was evaluated using the Visual-Tactile method and confirmed Dye detection method. The time taken to complete the caries removal was measured using a stopwatch. The patient's pain perception was assessed using the Wong-Baker Faces Pain Rating Scale. The intergroup comparisons based on time, dye, and Wong-Baker Faces Pain Rating Scale (WBFPRS) were arrived at using Mann-Whitney and Fisher Exact tests at P < 0.0001. A statistical significance between the three groups on the time taken for caries removal at P < 0.0001. No statistical significance was observed between the three groups for caries removal efficiency and pain perception using the dye and WBFPRS scores at P > 0.001. Cera burs had shown high caries removal efficiency, which had taken less time in the excavation, with reduced pain perception followed by Tungsten Carbide bur and the polymer bur in mandibular primary molars.

13.
J Biomol Struct Dyn ; 41(9): 3884-3891, 2023 06.
Artículo en Inglés | MEDLINE | ID: mdl-35377270

RESUMEN

The present pandemic disease COVID-19 demands an urgent need for more efficient antiviral drugs against SARS-CoV-2. Computational drug designing and discovery enable us to explore ethnomedicinal plants as a source of various lead molecules that can be used against present and future pathogens. Adiantum latifolium Lam., a common fern, is resistant to pathogens mainly due to the presence of various phytochemicals having antimicrobial properties. In our previous study, 3ß-acetoxy-21α-H-hop-22(29)ene, a terpenoid has been characterized from the methanol extract of leaves of A. latifolium. The manuscript evaluates the antiviral potency of the compound against SARS-CoV-2 through molecular docking method. Proteins essential for SARS-CoV-2 multiplication in host cells are the target sites. The study revealed strong binding affinity of the compound for all the ten proteins selected, including seven nonstructural proteins, two structural proteins and one receptor protein, with a binding energy of -4.67 to -8.76 kcal/mol. MDS and MMPBSA analysis of the best ranked complex further confirmed the results. The multitargeted compound can be considered as a natural lead molecule in drug designing against COVID-19, but requires wet-lab experimentation and clinical trials.Communicated by Ramaswamy H. Sarma.


Asunto(s)
COVID-19 , SARS-CoV-2 , Humanos , Simulación del Acoplamiento Molecular , Antivirales/farmacología , Metanol , Simulación de Dinámica Molecular , Inhibidores de Proteasas
14.
Curr Drug Discov Technol ; 20(5): e090523216693, 2023.
Artículo en Inglés | MEDLINE | ID: mdl-37165583

RESUMEN

BACKGROUND: The viral thymidine kinase (TK) phosphorylates the antiviral medication famciclovir (FCV), which treats herpes simplex virus (HSV-TK). The phosphorylated FCV destroys the infected cells by preventing cellular DNA synthesis. OBJECTIVE: We hypothesize that FCV impurity, which is a related substance to FCV, should be efficient in killing cells independent of HSV-TK and is currently the most widely used suicide agent for gene therapy of cancer. METHODS: This study proposes the binding affinity of these derivatives for the active site of TK through molecular docking to a protein (PDB ID: 1W4R). The derivatives' reliability was ensured through the in-silico preliminary drug designing model by screening their Lipinski rule of five violations, if any, ADMET prediction for their profile using online tools. Using MOE 2009.10 computational software, we performed molecular docking of approximately 22 famciclovir derivatives alongside the famciclovir drug. RESULTS: Our results suggest that these derivatives are indicative of possible chemical stability irrespective of all the parameters used to evaluate the selected derivatives as a possible drug candidates for their cytotoxicity. FC20 (i.e., 2-(2-(2-((1-(9-(4-Acetoxy-3-(acetoxymethyl)butyl)-2-amino-9Hpurin- 8-yl)ethyl)amino)-9H-purin-9-yl)ethyl)propane-1,3-diyl diacetate) and FC21 (i.e., 2-Amino-1,9- dihydro-9-(4-hydroxybutyl)-6H-purin-6-one), showed maximum and minimum scores of -26.95 and - 7.21 kcal/mol, respectively when compared to famciclovir (-15.4122 kcal/mol). CONCLUSION: Considering that there might be a cytotoxicity effect due to competition between protein TK and the suicidal gene of famciclovir derivatives. The outcome of the study proved that the FCV impurity could successfully modify an HSV-TK-dependent antiviral drug into an anti-tumor drug. Further, it can be used for the design and development of novel compounds of FCV impurity that could be cytotoxic agents if properly delivered to cancer cells.


Asunto(s)
Antineoplásicos , Timidina Quinasa , Humanos , Famciclovir , Timidina Quinasa/genética , Timidina Quinasa/metabolismo , Simulación del Acoplamiento Molecular , Reproducibilidad de los Resultados , Antivirales/farmacología , Antivirales/uso terapéutico , Antivirales/química , Antineoplásicos/farmacología , Antineoplásicos/uso terapéutico , Terapia Genética/métodos
15.
Nat Prod Res ; 36(16): 4276-4281, 2022 Aug.
Artículo en Inglés | MEDLINE | ID: mdl-34544287

RESUMEN

The present pandemic disease COVID-19 demands an urgent need for more efficient antiviral drugs against SARS-CoV-2. 22-Hydroxyhopane is a bioactive triterpenoid compound with antibacterial activity, present in the leaves of Adiantum latifolium. In this study, molecular docking method revealed strong binding affinity of the compound for ten proteins essential for SARS-CoV-2 multiplication in host cells, including seven nonstructural proteins, two structural proteins and one receptor protein, with a binding energy of -7.61 to -9.82 kcal/mol and inhibition constant <1 µM. MDS and MM-PBSA analysis of the best ranked complex further confirmed the results. The targets selected include six enzymes, RNA binding protein, spike protein, membrane protein and ACE2 receptor of SARS-CoV-2. It is the first report of a natural compound from A. latifolium having multitargeted activity against SARS-CoV-2. We conclude that 22-hydroxyhopane may be used as a best source for the development of novel therapeutic drugs for COVID-19, but requires further evaluations.


Asunto(s)
Adiantum , Tratamiento Farmacológico de COVID-19 , Triterpenos , Antivirales/química , Antivirales/farmacología , Humanos , Simulación del Acoplamiento Molecular , SARS-CoV-2 , Triterpenos/farmacología
16.
Chemistry ; 17(24): 6673-82, 2011 Jun 06.
Artículo en Inglés | MEDLINE | ID: mdl-21538600

RESUMEN

Highly basic MgO nanoparticles with different sizes have been successfully immobilized over mesoporous carbon with different pore diameters by a simple wet-impregnation method. The prepared catalysts have been characterized by various sophisticated techniques, such as XRD, nitrogen adsorption, electron energy loss spectroscopy, high-resolution TEM, X-ray photoelectron spectroscopy, and the temperature-programmed desorption of CO(2). XRD results reveal that the mesostructure of the support is retained even after the huge loading of MgO nanoparticles inside the mesochannels of the support. It is also demonstrated that the particle size and dispersion of the MgO nanoparticles on the support can be finely controlled by the simple adjustment of the textural parameters of the supports. Among the support materials studied, mesoporous carbon with the largest pore diameter and large pore volume offered highly crystalline small-size cubic-phase MgO nanoparticles with a high dispersion. The basicity of the MgO-supported mesoporous carbons can also be controlled by simply changing the loading of the MgO and the pore diameter of the support. These materials have been employed as heterogeneous catalysts for the first time in the selective synthesis of sulfinamides. Among the catalysts investigated, the support with the large pore diameter and high loading of MgO showed the highest activity with an excellent yield of sulfinamides. The catalyst also showed much higher activity than the pristine MgO nanoparticles. The effects of the reaction parameters, including the solvents and reaction temperature, and textural parameters of the supports in the activity of the catalyst have also been demonstrated. Most importantly, the catalyst was found to be highly stable, showing excellent activity even after the third cycle of reaction.


Asunto(s)
Óxido de Magnesio/química , Nanopartículas/química , Sulfonamidas/química , Sulfonamidas/síntesis química , Estructura Molecular , Porosidad , Propiedades de Superficie , Difracción de Rayos X
17.
Rev Sci Instrum ; 92(1): 015106, 2021 Jan 01.
Artículo en Inglés | MEDLINE | ID: mdl-33514207

RESUMEN

The photoabsorption spectroscopic studies (PASS) beamline (PASS-BL07), installed at a bending magnet 450 MeV, 100 mA Indus-1 synchrotron source (India), is capable of performing photoabsorption studies in the vacuum ultraviolet to soft x-ray range of thin films and solid samples. The beamline covers an energy range of 55 eV-840 eV by an in-house developed SX-700 type plane grating monochromator. This energy range will cover the absorption spectra of low Z-elements like C, N, and O as well as the L and M threshold of 3d elements such as Ti, V, S, etc. The beamline will be significantly used for studying organic semiconductors, graphene, etc. In this article, the design details of the beamline and some of the recent scientific results have been presented.

18.
J Oral Biol Craniofac Res ; 11(2): 215-218, 2021.
Artículo en Inglés | MEDLINE | ID: mdl-33665070

RESUMEN

BACKGROUND AND AIM: The impact of oral health related disease and treatment on the patient's overall well-being and functioning is a topic of growing interest in clinical research and practice. Research shows that there is a significant reduction in the quality of life for the patients throughout the treatment of head and neck cancer. Therefore, the aim of the study is to assess the quality of life among treated head and neck cancer patients. MATERIALS AND METHOD: The cross sectional study was conducted among 225 head and neck cancer patients. The European Organization for Research and Treatment of Cancer (EORTC QLQ C-30), Quality Of Life Head and Neck35" (QLQ-HN35) instruments were used to assess their quality of life. The study population was divided into three groups based on the treatment done: Group I (Surgery), Group II (Surgery and Radiotherapy) and Group III (Surgery, Radiotherapy and Chemotherapy). Independent t-test and one way ANOVA test were done to analyze the data. RESULTS: Trouble with opening mouth (34.66 â€‹± â€‹30.58) was one of the highest rated symptoms among the study population. Salivary dysfunction leading to dry mouth (33.33 â€‹± â€‹34.06), sticky saliva (33.33 â€‹± â€‹26.72) were also found to be severe. Among the three groups, the Global Health Status, Symptom Scale mean scores were more high in Group I, Functional Scale and H&N35 symptoms mean scores was high in Group III however no statistical significance was observed (p â€‹> â€‹0.05). CONCLUSION: Head and neck cancer has severe effects on the quality of life. As observed from the findings of the current study, Global Health Status indicated a healthy level of living among patients who have undergone surgery alone; head and neck symptoms were more severe and problematic among patients who had surgery and radiotherapy. Therefore, assessing health related quality of life can be a factor that is weighed against treatment burden, toxicity, survival benefit. It can be more integral to treatment planning, refining treatment protocols and a better post-operative care and support.

19.
Ann Neurosci ; 27(1): 18-23, 2020 Jan.
Artículo en Inglés | MEDLINE | ID: mdl-32982095

RESUMEN

Background: Migraine is the most disabling primary headache and is the second most prevalent primary headache affecting middle-aged females more. However, diagnosis and treatment of migraine persists to be inadequate. Despite being a major cause of disability, works done to understand the burden and impact of migraine on daily living remains sparse. Migraine negatively affects one's sense of well-being in life, and understanding these factors will enable us to better manage the disease. Objective: To estimate the severity of disability and impairment in quality of life (QOL) secondary to migraine. To enumerate and analyze the factors predicting severity of disability and impairment in QOL secondary to migraine. Materials and Methods: In this descriptive study, 108 consecutive migraineurs were studied. Headache impact, migraine disability, migraine-specific quality of life (MSQoL), and psychiatric comorbidities were studied using validated questionnaires. Results: Migraine was seen in 89 females and 19 males with most being in the age group of 20-40 years. Headaches had considerable to relentless impact on the sufferers. Majority of them had a highly significant disability and negatively impacted "MSQoL,", being affected in all the domains. There was also coexisting anxiety and depression with migraine. Conclusion: Migraine was more frequently seen in young- and middle-aged females. The longer duration, more frequent migraine attacks, and headache with substantial to severe impact were predictors of both disability and detrimental effects on QOL in migraineurs. Comorbid psychiatric conditions were found to be a significant contributary factor.

20.
Chem Sci ; 11(22): 5710-5715, 2020 Jun 14.
Artículo en Inglés | MEDLINE | ID: mdl-32874507

RESUMEN

The fate of perylene bisimide (PBI) H-aggregates as energy-harvesting materials depends on the ability to circumvent an extremely deleterious but efficient self-trapping process that scavenges the long-lived excitons to form deep excimeric traps. We present the first ever report of an ambient-stable, bright, steady-state photoluminescence (PL) from the long-lived exciton of an H-aggregated PBI crystal. The crystal structure reveals a rotationally displaced H-aggregated arrangement of PBI chromophores, in which transition from the lowest energy exciton state is partially allowed. Polarized absorption spectroscopy on single microcrystals confirms an unusually large exciton splitting of ∼1265 cm-1 that stabilizes the lower exciton state, and inhibits excimer formation. A PL Mueller matrix study shows an increase in the excited state polarization anisotropy, indicating a strong localization of the nascent exciton, which further safeguards it from the self-trapping process. Finally, the possibility of achieving excimer-free excitonic PL in solution self-assembly is also demonstrated.

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