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1.
Mol Divers ; 27(1): 209-222, 2023 Feb.
Artículo en Inglés | MEDLINE | ID: mdl-35357619

RESUMEN

A series of rosiglitazone-based heterodimers were designed and synthesized, and their α-amylase and antioxidant activity was evaluated. The binding mode of the compounds at the active site of PPARγ and α-amylase enzyme was explored using MolDock docking method. In molecular docking studies against crystal structure of PPARγ (PDB code: 1FM6), compounds 10 and 13 showed interaction with amino acids Arg379, Asp379, Asn385, Ala387, Glu388, Val389, Glu390, and Lys438. Docking results of α-amylase enzyme (PDB code: 5EOF) with compounds 10 and 13 showed excellent interaction with amino acids Ala169, Lys172, Asp173, Tyr174, Val175, Arg176, and Lys178. Depending on the docking score, the designed compounds were selectively prioritized for synthesis. All synthesized compounds were subjected to in vitro α-amylase activity and antioxidant activity. Compounds 10 and 13 were to possess higher potency than acarbose, and most of the compounds showed antioxidant activity. Additionally, the most active compound 10 was evaluated for in vivo anti-diabetic activity.


Asunto(s)
Antioxidantes , Hipoglucemiantes , Hipoglucemiantes/química , Simulación del Acoplamiento Molecular , Antioxidantes/farmacología , alfa-Amilasas/química , PPAR gamma , Estructura Molecular , Relación Estructura-Actividad
2.
Curr Microbiol ; 80(3): 98, 2023 Feb 04.
Artículo en Inglés | MEDLINE | ID: mdl-36739341

RESUMEN

A plant growth-promoting rhizobacterial strain, Pseudomonas fluorescens X1 isolated from the garden soil was employed for antagonistic activity against different species of fusaria. Strain X1 inhibited four different fusaria (Fusarium moniliforme, Fusarium oxysporum, Fusarium semitectum and Fusarium udum) in dual culture plate assay, and in broth culture using cell-free culture filtrate. Scanning electron microscopic (SEM) analysis revealed deformation and shrinkage in mycelia of fusaria after treatment with strain X1. Confocal micrographs showed degeneration of nuclei inside the cells of fusaria for the same effect. Strain X1 exhibited maximum antifungal activity, when it was grown in nutrient broth yeast (NBY) medium amended with 1 mM NH4MoO4 and 1% glucose. The antifungal extracts eluted from thin-layer chromatography (TLC) followed by high performance liquid chromatography (HPLC) showed two fractions active against different fusaria. Liquid chromatography-mass spectrometry (LCMS) analysis of the two fractions 1 and 2 corresponded to molecular ions at m/z 177.16 and m/z 177.09, respectively. Infra-red (IR) analysis showed five similar absorption bands in both the fractions analysed. In vivo analysis of strain X1 alone and along with fungicide inhibited the growth of F. udum and improved the biomass and growth of pigeon pea. These results indicated that strain X1 could be possibly used as a biocontrol agent to inhibit the growth of soil-borne diseases of different fusaria including F. udum that causes wilting in pigeon pea.


Asunto(s)
Cajanus , Fungicidas Industriales , Fusarium , Pseudomonas fluorescens , Antifúngicos/farmacología , Cajanus/microbiología , Enfermedades de las Plantas/microbiología
3.
Drug Chem Toxicol ; 46(2): 330-342, 2023 Mar.
Artículo en Inglés | MEDLINE | ID: mdl-35114863

RESUMEN

Fruit of Cycas pectinata Buch.-Ham has been used as medicine by the local community in some parts of the north eastern state of India. Despite its uses for different purposes, the safety assessment study has not been conducted. Therefore, we have evaluated the acute and the sub-acute toxicity of methanolic extract of C. pectinata fruit (CPFE) in a mice model via oral route of administration. Phytochemicals analysis was carried out by liquid chromatography-mass spectroscopy (LC-MS), nuclear magnetic resonance (NMR), and Fourier-transform infrared spectroscopy (FTIR). The acute toxicity study was performed at a single dose of 1000, 3000 and 5000 mg/kg and the sub-acute toxicity study at a dose of 100, 300 and 500 mg/kg was administered daily for 28 days. The calculated Lethal dose 50 (LD50) of CPFE was found to be 4000 mg/kg. Both acute and sub-acute studies showed that 5000 mg/kg and 500 mg/kg dose was toxic to the mice. The results of acute toxicity showed CPFE could have a mild toxic effect on the kidney at a dose of 3000 and 5000 mg/kg, as some deteriorated changes in the kidney along with increase creatinine levels were observed. Acute toxicity also showed an increase in white blood cells (WBC) at a dose of 3000 mg/kg.However, sub-acute toxicity studies do not show any detrimental effects on liver, kidney and hematological parameters. Thus, it can be suggested that CPFE at a dose of 100 and 300 mg/kg would be safe for consumption. The phytochemicals analysis by LC-MS, NMR and FTIR showed the presence of 32 major chemical compounds with certain biological activity like anti-neoplastic, antioxidant, and possible modulator of steroid metabolism (cholesterol antagonist and agonist of testosterone 17ß-dehydrogenase) as predicted by PASS analysis.


Asunto(s)
Cycas , Extractos Vegetales , Ratones , Animales , Extractos Vegetales/toxicidad , Extractos Vegetales/química , Metanol , Semillas , Fitoquímicos/toxicidad , Pruebas de Toxicidad Aguda
4.
J Basic Microbiol ; 63(7): 790-800, 2023 Jul.
Artículo en Inglés | MEDLINE | ID: mdl-37097714

RESUMEN

Cellulolytic actinobacterium, Promicromonospora sp. VP111 concomitantly produced cellulases (CELs), xylanase and pectinase when grown on commercial cellulose and untreated agricultural lignocellulosic residues (wheat straw and sugarcane bagasse). Secreted CELs hydrolyzed (enhanced with Co2+ ion) multiple cellulosic substrates, including sodium carboxymethyl cellulose (Na-CMC), Whatman filter paper no. 1, microcrystalline cellulose (avicel), p-nitrophenyl-ß-D-glucopyranoside (pNPG), laminarin, and cellulose powder. The CELs showed stabilities in the presence of various chemicals, including glucose (0.2 M), detergents (1%, w/v or v/v), denaturants (1%, w/v or v/v), and sodium chloride (NaCl, 30%, w/v). The CELs were fractionated using ammonium sulfate precipitation and dialysis. Activities (%) of fractionated CELs were retained at 60°C for endoglucanase/carboxymethyl cellulase (CMCase) (88.38), filter paper cellulase (FPase) (77.55), and ß-glucosidase (90.52), which indicated of thermo-stability. Similarly, the activities (%) for CMCase (85.79), FPase (82.48), and ß-glucosidase (85.92) at pH 8.5 indicated of alkaline-stability. Kinetic factors, Km and Vmax for endoglucanase component of fractionated CELs were 0.014 g/l and 158.23 µM glucose/min/mL, respectively. Fractionated CELs yielded activation energies (kJ/mol) of 17.933, 6.294, and 4.207 for CMCase, FPase, and ß-glucosidase activities, respectively in linear thermostable Arrhenius plots. Thus, this study reports on the multipurpose CELs from an untreated agricultural residue utilizing Promicromonospora in relation to broad substrate specificity, halo-tolerance, alkaline-tolerance, detergent-tolerance, thermo-tolerance, organic solvent-tolerance, and end product-tolerance.


Asunto(s)
Celulasa , Celulasas , Saccharum , Celulasas/metabolismo , Celulosa , Celulasa/metabolismo , Especificidad por Sustrato , Saccharum/metabolismo , beta-Glucosidasa/metabolismo , Glucosa , Concentración de Iones de Hidrógeno
5.
Bioorg Chem ; 114: 105016, 2021 09.
Artículo en Inglés | MEDLINE | ID: mdl-34144277

RESUMEN

While the vaccination is now available to many countries and will slowly dissipate to others, effective therapeutics for COVID-19 is still illusive. The SARS-CoV-2 pandemic has posed an unprecedented challenge to researchers, scientists, and clinicians and affected the wellbeing of millions of people worldwide. Since the beginning of the pandemic, a multitude of existing anti-viral, antibiotic, antimalarial, and anticancer drugs have been tested, and some have shown potency in the treatment and management of COVID-19, albeit others failed to leave any positive impact and a few also became controversial as they showed mixed clinical outcomes. In the present article, we have brought together some of the candidate therapeutic drugs being repurposed or used in the clinical trials and discussed their clinical efficacy and safety for COVID-19.


Asunto(s)
Antivirales/uso terapéutico , Tratamiento Farmacológico de COVID-19 , Desarrollo de Medicamentos , SARS-CoV-2/fisiología , Antivirales/química , COVID-19/epidemiología , COVID-19/virología , Ensayos Clínicos como Asunto , Reposicionamiento de Medicamentos , Humanos , Pandemias , SARS-CoV-2/clasificación
6.
Drug Dev Res ; 82(3): 374-392, 2021 05.
Artículo en Inglés | MEDLINE | ID: mdl-33170521

RESUMEN

The outbreak of SARS-CoV-2 has become a threat to global health and has led to a global economic crisis. Although the researchers worldwide are putting tremendous effort toward gaining more insights into this zoonotic virus and developing vaccines and therapeutic drugs, no vaccine or drug is yet available to combat COVID-19 effectively. Drug discovery is often a laborious, time-consuming, and expensive task. In this time of crisis, employing computational methods could provide a feasible alternative approach that can potentially be used for drug discovery. Therefore, a library of several antiparasitic and anti-inflammatory drugs was virtually screened against SARS-CoV-2 proteases to identify potential inhibitors. The identified inhibitory drugs were further analyzed to confirm their activities against SARS-CoV-2. Our results could prove to be helpful in repurposing the drug discovery approach, which could substantially reduce the expenses, time, and resources required.


Asunto(s)
Tratamiento Farmacológico de COVID-19 , Descubrimiento de Drogas/tendencias , Reposicionamiento de Medicamentos/tendencias , Antiinflamatorios/uso terapéutico , Antiparasitarios/uso terapéutico , Antivirales/farmacología , Biología Computacional , Simulación por Computador , Humanos , Modelos Moleculares , Simulación del Acoplamiento Molecular , Inhibidores de Proteasas , Receptores Virales/química , Receptores Virales/efectos de los fármacos , Receptores Virales/genética , SARS-CoV-2/efectos de los fármacos , SARS-CoV-2/genética , Glicoproteína de la Espiga del Coronavirus/antagonistas & inhibidores , Proteínas Virales/efectos de los fármacos
7.
Bioorg Med Chem ; 28(5): 115263, 2020 03 01.
Artículo en Inglés | MEDLINE | ID: mdl-32008883

RESUMEN

Diabetes is one of the major diseases worldwide and is the third leading cause of death in the United States. Anti-diabetic drugs are used in the treatment of diabetes mellitus to control glucose levels in the blood. Most of the drugs are administered orally, except for a few of them, such as insulin, exenatide, and pramlintide. In this review, we are going to discuss seven major types of anti-diabetic drugs: Peroxisome proliferator-activated receptor (PPAR) agonist, protein tyrosine phosphatase 1B (PTP1B) inhibitors, aldose reductase inhibitors, α-glucosidase inhibitors, dipeptidyl peptidase IV (DPP-4) inhibitors, G protein-coupled receptor (GPCR) agonists and sodium-glucose co-transporter (SGLT) inhibitors. Here, we are also discussing some of the recently reported anti-diabetic agents with its multi-target pharmacological actions. This review summarises recent approaches and advancement in anti-diabetes treatment concerning characteristics, structure-activity relationships, functional mechanisms, expression regulation, and applications in medicine.


Asunto(s)
Diabetes Mellitus/tratamiento farmacológico , Hipoglucemiantes/farmacología , Diabetes Mellitus/metabolismo , Relación Dosis-Respuesta a Droga , Humanos , Hipoglucemiantes/química , Estructura Molecular , Relación Estructura-Actividad
8.
J Basic Microbiol ; 60(1): 47-57, 2020 Jan.
Artículo en Inglés | MEDLINE | ID: mdl-31680284

RESUMEN

The present investigation deals with the characterisation of three As-resistant bacteria, Bacillus aryabhattai strain VPS1, Bacillus licheniformis strain VPS6 and Sporosarcina thermotolerans strain VPS7 isolated from the rhizosphere of a contaminated paddy field in Chakdaha, Nadia, West Bengal, India. Two strains, VPS6 and VPS7 showed ureolytic activity, which can be used for microbial-induced calcite precipitation of As as a bioremediation option. However, As reduction and oxidation capacities were not reported in any of these bacteria. A phylogenetic tree of 16S ribosomal RNA gene sequences was constructed for all three bacterial isolates, including different species of As-resistant Bacillus and Sporosarcina. Furthermore, literature survey and genome mining were employed to explore the diversity of As resistance-related proteins, arsenite S-adenosylmethyltransferase (ArsM) and arsenical pump membrane protein (ArsB) among different bacteria, and the phylogenetic relatedness was studied to understand the distribution and evolution of their amino acid sequences. ArsB was predominantly present in a wide variety of bacteria (347 taxa); however, ArsM was reported in comparatively fewer isolates (109 taxa). There were a total of 60 similar taxa that contained both ArsM and ArsB. Both proteins were most abundantly present in phylum Proteobacteria. Overall, this investigation enumerates As-resistant bacteria to understand the As metabolism in the environment, and the phylogenetic analysis of As resistance-related proteins helps in understanding the functional relationship in different bacteria for their role in As mobility in the environment.


Asunto(s)
Arsenicales/metabolismo , Bacterias/metabolismo , Proteínas Bacterianas/genética , Farmacorresistencia Bacteriana/genética , Contaminantes del Suelo/metabolismo , Bacillus/genética , Bacillus/metabolismo , Bacillus licheniformis/genética , Bacillus licheniformis/metabolismo , Bacterias/clasificación , Bacterias/genética , Biodegradación Ambiental , India , Filogenia , ARN Ribosómico 16S/genética , Rizosfera , Microbiología del Suelo , Sporosarcina/genética , Sporosarcina/metabolismo , Urea/metabolismo
9.
J Basic Microbiol ; 59(5): 477-486, 2019 May.
Artículo en Inglés | MEDLINE | ID: mdl-30900761

RESUMEN

In the present study, a lead (Pb)-resistant bacterium, Staphylococcus hominis strain AMB-2 was isolated from Mandoli industrial area, Delhi and selected for heavy metal biosorption considering multiple heavy metal resistance. In the batch experiment, both living and dead biomasses of strain AMB-2 showed biosorption of Pb and cadmium (Cd) in single and binary systems as analyzed through Inductively coupled plasma-optical emission spectrometry. Living biomass exhibited more biosorption of metals than dead biomass in both single and binary systems. However, in the binary system, metals competed for the attachment sites on the bacterial surface, where Pb got more preference over Cd for the same. The underlying mechanism for the biosorption was attachment of the metal ions through functional groups onto the surface of the biomass as revealed by scanning electron microscope-energy-dispersive X-ray spectroscopy, Fourier-transform infrared spectroscopy, and X-ray diffraction. Conclusively, this study displayed an effective biotreatment of Pb and Cd from aqueous medium using a low-cost biosorbent prepared from S. hominis strain AMB-2 considering biosafety of microorganisms and an eco-friendly approach.


Asunto(s)
Plomo/metabolismo , Metales Pesados/metabolismo , Staphylococcus hominis/metabolismo , Contaminantes Químicos del Agua/metabolismo , Adsorción , Biodegradación Ambiental , Biomasa , Cadmio/metabolismo , Pruebas de Sensibilidad Microbiana , Filogenia , Microbiología del Suelo , Staphylococcus hominis/clasificación , Staphylococcus hominis/aislamiento & purificación , Staphylococcus hominis/ultraestructura
10.
Environ Monit Assess ; 191(7): 419, 2019 Jun 08.
Artículo en Inglés | MEDLINE | ID: mdl-31177337

RESUMEN

Certain five heavy metals viz. arsenic (As), cadmium (Cd), chromium (Cr)(VI), mercury (Hg), and lead (Pb) are non-threshold toxins and can exert toxic effects at very low concentrations. These heavy metals are known as most problematic heavy metals and as toxic heavy metals (THMs). Several industrial activities and some natural processes are responsible for their high contamination in the environment. In recent years, high concentrations of heavy metals in different natural systems including atmosphere, pedosphere, hydrosphere, and biosphere have become a global issue. These THMs have severe deteriorating effects on various microorganisms, plants, and animals. Human exposure to the THMs may evoke serious health injuries and impairments in the body, and even certain extremities can cause death. In all these perspectives, this review provides a comprehensive account of the relative impact of the THMs As, Cd, Cr(VI), Hg, and Pb on our total environment.


Asunto(s)
Arsénico/análisis , Monitoreo del Ambiente/métodos , Contaminantes Ambientales/análisis , Metales Pesados/análisis , Animales , Cadmio/análisis , Cromo/análisis , Intoxicación por Metales Pesados , Humanos , Plomo/análisis , Mercurio/análisis
11.
J Sci Food Agric ; 98(1): 321-327, 2018 Jan.
Artículo en Inglés | MEDLINE | ID: mdl-28585369

RESUMEN

BACKGROUND: Zingiber montanum (J.Koenig) Link ex A.Dietr. (Zingiberaceae), commonly known as cassumunar-ginger, is a folk remedy for the treatment of inflammations, sprains, rheumatism and asthma. The aim of the present study was to assess the chemical composition, and antibacterial, antifungal, allelopathic and acetylcholinesterase inhibitory activities of the essential oil of Z. montanum originating from India. RESULTS: The hydrodistilled essential oil of Z. montanum rhizome was analyzed using gas chromatography-flame ionization detection and gas chromatography-mass spectrometry. A total of 49 constituents, forming 98.7-99.9% of the total oil compositions, was identified. The essential oil was characterized by higher amount of monoterpene hydrocarbons (32.6-43.5%), phenylbutanoids (27.5-41.2%) and oxygenated monoterpenes (11.4-34.1%). Major constituents of the oil were sabinene (13.5-38.0%), (E)-1-(3',4'-dimethoxyphenyl)buta-1,3-diene (DMPBD) (20.6-35.3%), terpinen-4-ol (9.0-31.3%), γ-terpinene (1.1-4.8%) and ß-phellandrene (1.0-4.4%). The oil was evaluated against eight pathogenic bacteria and two fungal strains. It exhibited low to good antibacterial activity (minimum inhibitory concentration: 125-500 µg mL-1 ) and moderate antifungal activity (250 µg mL-1 ) against the tested strains. The oil reduced germination (69.8%) and inhibited the root and shoot growth of lettuce significantly (LD50 : 3.58 µL plate-1 ). However, it did not demonstrate acetylcholinesterase inhibitory activity up to a concentration of 10 mg mL-1 . CONCLUSIONS: The essential oil of Z. montanum can be used as a potential source of DMPBD, terpinen-4-ol and sabinene for pharmaceutical products. The results of the present study add significant information to the pharmacological activity of Z. montanum native to India. © 2017 Society of Chemical Industry.


Asunto(s)
Antibacterianos/química , Antifúngicos/química , Inhibidores de la Colinesterasa/química , Feromonas/química , Extractos Vegetales/química , Zingiberaceae/química , Acetilcolinesterasa/química , Alelopatía , Antibacterianos/farmacología , Antifúngicos/farmacología , Bacterias/efectos de los fármacos , Inhibidores de la Colinesterasa/farmacología , Hongos/efectos de los fármacos , Lactuca/efectos de los fármacos , Lactuca/crecimiento & desarrollo , Feromonas/farmacología , Extractos Vegetales/farmacología
12.
Chem Biodivers ; 14(10)2017 Oct.
Artículo en Inglés | MEDLINE | ID: mdl-28636756

RESUMEN

Fish-mint (Houttuynia cordataThunb.), belonging to family Saururaceae, has long been used as food and traditional herbal medicine. The present study was framed to assess the changes occurring in the essential-oil composition of H. cordata during annual growth and to evaluate allelopathic, antibacterial, antifungal, and antiacetylcholinesterase activities. The essential-oil content ranged from 0.06 - 0.14% and 0.08 - 0.16% in aerial parts and underground stem, respectively. The essential oils were analysed by GC-FID, GC/MS, and NMR (1 H and 13 C). Major constituents of aerial-parts oil was 2-undecanone (19.4 - 56.3%), myrcene (2.6 - 44.3%), ethyl decanoate (0.0 - 10.6%), ethyl dodecanoate (1.1 - 8.6%), 2-tridecanone (0.5 - 8.3%), and decanal (1.1 - 6.9%). However, major constituents of underground-stem oil were 2-undecanone (29.5 - 42.3%), myrcene (14.4 - 20.8%), sabinene (6.0 - 11.1%), 2-tridecanone (1.8 - 10.5%), ß-pinene (5.3 - 10.0%), and ethyl dodecanoate (0.8 - 7.3%). Cluster analysis revealed that essential-oil composition varied substantially due to the plant parts and season of collection. The oils exhibited significant allelopathic (inhibition: 77.8 - 88.8%; LD50 : 2.45 - 3.05 µl/plate), antibacterial (MIC: 0.52 - 2.08 µl/ml; MBC: bacteriostatic) and antifungal (MIC: 2.08 - 33.33 µl/ml; MFC: 4.16 - 33.33 µl/ml) activities. The results indicate that the essential oil from H. cordata has a significant potential to allow future exploration and exploitation as a natural antimicrobial and allelopathic agent.


Asunto(s)
Antibacterianos/farmacología , Antifúngicos/farmacología , Inhibidores de la Colinesterasa/farmacología , Houttuynia/química , Aceites Volátiles/farmacología , Acetilcolinesterasa/metabolismo , Alelopatía/efectos de los fármacos , Animales , Antibacterianos/química , Antibacterianos/aislamiento & purificación , Antifúngicos/química , Antifúngicos/aislamiento & purificación , Bacterias/efectos de los fármacos , Inhibidores de la Colinesterasa/química , Inhibidores de la Colinesterasa/aislamiento & purificación , Relación Dosis-Respuesta a Droga , Hongos/efectos de los fármacos , India , Pruebas de Sensibilidad Microbiana , Aceites Volátiles/química , Aceites Volátiles/aislamiento & purificación , Estructuras de las Plantas/química , Relación Estructura-Actividad
13.
Int J Syst Evol Microbiol ; 65(11): 4008-4012, 2015 Nov.
Artículo en Inglés | MEDLINE | ID: mdl-26276159

RESUMEN

A novel aerobic, non-motile, rod-shaped, catalase- and oxidase-positive bacterial strain, designated UKS3T, was isolated from garden soil, and subjected to polyphasic taxonomic analysis. Strain UKS3T formed whitish, viscous colonies on nutrient agar and was Gram-staining negative. Phylogenetic analysis, based on 16S rRNA gene sequence, showed that maximum pairwise similarity occurs with representatives of the genus Myroides. The most closely related species include Myroides marinus JS-08T (92.7 % sequence similarity), Myroides phaeus MY15T (92.7 %), Myroides odoratus DSM 2801T (91.5 %) and Myroides odoratimimus CCUG 39352T (91.4 %). Strain UKS3T contained menaquinone-6 (MK-6) as the major respiratory quinone and iso-C15 : 0 (40.2 %), anteiso-C15 : 0 (9.4 %) and iso-C17 : 0 3-OH (8.5 %) as major fatty acids. Phosphatidylethanolamine, phospholipids and three aminolipids were the major polar lipids. The DNA G+C content of strain UKS3T was 36.8 ± 2.0 mol%. On the basis of phenotypic, chemotaxonomic and molecular analysis, strain UKS3T represents a novel species of the genus Myroides, for which the name Myroides indicus sp. nov., is proposed. The type strain is UKS3T ( = DSM 28213T = NCIM 5555T ).


Asunto(s)
Flavobacteriaceae/clasificación , Jardines , Filogenia , Microbiología del Suelo , Bacterias Aerobias/genética , Técnicas de Tipificación Bacteriana , Composición de Base , ADN Bacteriano/genética , Ácidos Grasos/química , Flavobacteriaceae/genética , Flavobacteriaceae/aislamiento & purificación , India , Fosfolípidos/química , ARN Ribosómico 16S/genética , Análisis de Secuencia de ADN , Vitamina K 2/análogos & derivados , Vitamina K 2/química
14.
J Chem Phys ; 143(10): 101101, 2015 Sep 14.
Artículo en Inglés | MEDLINE | ID: mdl-26373989

RESUMEN

Energy transfer through large disordered antenna networks in photosynthetic organisms can occur with a quantum efficiency of nearly 100%. This energy transfer is facilitated by the electronic structure of the photosynthetic antennae as well as interactions between electronic states and the surrounding environment. Coherences in time-domain spectroscopy provide a fine probe of how a system interacts with its surroundings. In two-dimensional electronic spectroscopy, coherences can appear on both the ground and excited state surfaces revealing detailed information regarding electronic structure, system-bath coupling, energy transfer, and energetic coupling in complex chemical systems. Numerous studies have revealed coherences in isolated photosynthetic pigment-protein complexes, but these coherences have not been observed in vivo due to the small amplitude of these signals and the intense scatter from whole cells. Here, we present data acquired using ultrafast video-acquisition gradient-assisted photon echo spectroscopy to observe quantum beating signals from coherences in vivo. Experiments were conducted on isolated light harvesting complex II (LH2) from Rhodobacter sphaeroides, whole cells of R. sphaeroides, and whole cells of R. sphaeroides grown in 30% deuterated media. A vibronic coherence was observed following laser excitation at ambient temperature between the B850 and the B850(∗) states of LH2 in each of the 3 samples with a lifetime of ∼40-60 fs.


Asunto(s)
Proteínas Bacterianas/metabolismo , Complejos de Proteína Captadores de Luz/metabolismo , Rhodobacter sphaeroides/metabolismo , Análisis Espectral/métodos , Óxido de Deuterio , Transferencia de Energía/fisiología , Pirazoles , Pirimidinas , Temperatura , Factores de Tiempo , Grabación en Video/métodos
15.
Mycorrhiza ; 25(5): 345-57, 2015 Jul.
Artículo en Inglés | MEDLINE | ID: mdl-25366131

RESUMEN

It is becoming increasingly evident that the formation of arbuscular mycorrhiza (AM) enhances secondary metabolite production in shoots. Despite mounting evidence, relatively little is known about the underlying mechanisms. This study suggests that increase in artemisinin concentration in Artemisia annua colonized by Rhizophagus intraradices is due to altered trichome density as well as transcriptional patterns that are mediated via enhanced jasmonic acid (JA) levels. Mycorrhizal (M) plants had higher JA levels in leaf tissue that may be due to induction of an allene oxidase synthase gene (AOS), encoding one of the key enzymes for JA production. Non-mycorrhizal (NM) plants were exogenously supplied with a range of methyl jasmonic acid concentrations. When leaves of NM and M plants with similar levels of endogenous JA were compared, these matched closely in terms of shoot trichome density, artemisinin concentration, and transcript profile of artemisinin biosynthesis genes. Mycorrhization increased artemisinin levels by increasing glandular trichome density and transcriptional activation of artemisinin biosynthesis genes. Transcriptional analysis of some rate-limiting enzymes of mevalonate and methyl erythritol phosphate (MEP) pathways revealed that AM increases isoprenoids by induction of the MEP pathway. A decline in artemisinin concentration in shoots of NM and M plants treated with ibuprofen (an inhibitor of JA biosynthesis) further confirmed the implication of JA in the mechanism of artemisinin production.


Asunto(s)
Artemisia annua/microbiología , Artemisia annua/fisiología , Artemisininas/metabolismo , Ciclopentanos/metabolismo , Regulación de la Expresión Génica de las Plantas , Micorrizas/fisiología , Oxilipinas/metabolismo , Vías Biosintéticas/genética , Oxidorreductasas Intramoleculares/genética , Oxidorreductasas Intramoleculares/metabolismo , Hojas de la Planta/metabolismo , Proteínas de Plantas/genética , Proteínas de Plantas/metabolismo , Raíces de Plantas/microbiología
16.
Bioorg Chem ; 56: 8-15, 2014 Oct.
Artículo en Inglés | MEDLINE | ID: mdl-24893208

RESUMEN

A novel series of pyrazole derivatives were synthesized and evaluated in vivo for their anti-inflammatory activity in carrageenan-induced rat paw edema model. Among all compounds, 5a, and 5b showed comparable anti-inflammatory activity to Nimesulide, the standard drug taken for the studies. In silico (docking) studies were carried out to investigate the theoretical binding mode of the compounds to target the cyclooxygenase (COX-2) using Autodock 4.2.


Asunto(s)
Antiinflamatorios no Esteroideos/farmacología , Inhibidores de la Ciclooxigenasa/farmacología , Edema/tratamiento farmacológico , Pirazoles/farmacología , Animales , Antiinflamatorios no Esteroideos/síntesis química , Antiinflamatorios no Esteroideos/química , Ciclooxigenasa 1/metabolismo , Ciclooxigenasa 2/metabolismo , Inhibidores de la Ciclooxigenasa/síntesis química , Inhibidores de la Ciclooxigenasa/química , Relación Dosis-Respuesta a Droga , Humanos , Modelos Moleculares , Estructura Molecular , Pirazoles/síntesis química , Pirazoles/química , Ratas , Ratas Wistar , Relación Estructura-Actividad
17.
J Chem Phys ; 139(15): 155101, 2013 Oct 21.
Artículo en Inglés | MEDLINE | ID: mdl-24160544

RESUMEN

Excitation energy transfer events in the photosynthetic light harvesting complex 2 (LH2) of Rhodobacter sphaeroides are investigated with polarization controlled two-dimensional electronic spectroscopy. A spectrally broadened pulse allows simultaneous measurement of the energy transfer within and between the two absorption bands at 800 nm and 850 nm. The phased all-parallel polarization two-dimensional spectra resolve the initial events of energy transfer by separating the intra-band and inter-band relaxation processes across the two-dimensional map. The internal dynamics of the 800 nm region of the spectra are resolved as a cross peak that grows in on an ultrafast time scale, reflecting energy transfer between higher lying excitations of the B850 chromophores into the B800 states. We utilize a polarization sequence designed to highlight the initial excited state dynamics which uncovers an ultrafast transfer component between the two bands that was not observed in the all-parallel polarization data. We attribute the ultrafast transfer component to energy transfer from higher energy exciton states to lower energy states of the strongly coupled B850 chromophores. Connecting the spectroscopic signature to the molecular structure, we reveal multiple relaxation pathways including a cyclic transfer of energy between the two rings of the complex.


Asunto(s)
Complejos de Proteína Captadores de Luz/química , Rhodobacter sphaeroides/química , Transferencia de Energía , Complejos de Proteína Captadores de Luz/aislamiento & purificación , Modelos Moleculares , Análisis Espectral
18.
ScientificWorldJournal ; 2013: 309710, 2013.
Artículo en Inglés | MEDLINE | ID: mdl-24250264

RESUMEN

Two conformational polymorphs of novel 2-[2-(3-cyano-4,6-dimethyl-2-oxo-2H-pyridin-1-yl)-ethoxy]-4,6-dimethyl nicotinonitrile have been developed. The crystal structure of both polymorphs (1a and 1b) seems to be stabilized by weak interactions. A difference was observed in the packing of both polymorphs. Polymorph 1b has a better binding affinity with the cyclooxygenase (COX-2) receptor than the standard (Nimesulide).


Asunto(s)
Simulación del Acoplamiento Molecular , Ácidos Nicotínicos/química , Nitrilos/química , Cristalografía por Rayos X , Estereoisomerismo
19.
Chempluschem ; 88(4): e202200444, 2023 04.
Artículo en Inglés | MEDLINE | ID: mdl-36912433

RESUMEN

The synthesis of dihydropyridone derivatives has been reported by ring rearrangement of pyrans using iodine and formic acid as a catalyst separately. Dihydropyridones were crystallized subjected for single-crystal X-ray crystallography to acquire their structural parameters. The different non-covalent interactions involved within the supramolecular systems were studied and validated using Hirshfeld surface plot analysis. N-H⋅⋅⋅O interactions between the lactam group dominate. Still, other non-covalent interactions such as C-H⋅⋅⋅N, C-H⋅⋅⋅O, C-H⋅⋅⋅C, N-H⋅⋅⋅N, C-H⋅⋅⋅π, and lone pair⋅⋅⋅π systems act as the driving force in facilitating the self-assembly of the dihydropyridone supramolecules. The synthesized compounds were analyzed by in vitro techniques using human lung adenocarcinoma (A549) to evaluate their cytotoxic activities. Ethyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-oxo-1,4,5,6- tetrahydropyridine-3-carboxylate has shown the highest cytotoxicity among all the synthesized compounds. Molecular recognition properties of the dihydropyridone compounds were also studied, employing molecular docking tools to gain insight into the binding mode inside the allosteric binding pocket of the Eg5 protein through non-covalent interactions.


Asunto(s)
Adenocarcinoma del Pulmón , Neoplasias Pulmonares , Humanos , Estructura Molecular , Simulación del Acoplamiento Molecular , Línea Celular
20.
Med Mycol ; 50(3): 281-90, 2012 Apr.
Artículo en Inglés | MEDLINE | ID: mdl-22103346

RESUMEN

Indoor fungi are potential sensitizing agents in children and their detection and quantification in indoor air are important in the diagnosis and environmental management of fungal allergies. The objective of this investigation was to assess the prevalence of fungal allergies in children in Delhi and to study the association between mold counts in the homes of children and their sensitization to respective fungal extracts. Fungal concentrations and seasonality were studied at two-week intervals for one year using Andersen Volumetric and Burkard Slide samplers. Sensitization to fungi frequently encountered in patients' homes was assessed by Skin Prick Tests (SPTs). Total fungal specific IgE was measured by ELISA in the sera of patients positive to fungal extracts. Skin Prick Tests revealed that 39.3% (33/84) of patients were markedly positive (2 + and above) to one or the other fungal allergens. Raised serum IgE to predominant indoor fungal species was observed in patients with marked SPT results. Highest marked skin reactivity (2 + and above) was obtained with Alternaria alternata allergens in 17.9% of the children, which was followed by the response to fungal antigens of Aspergillus fumigatus and Penicillium citrinum (15.5%). Exposure to high fungal counts of some dominant fungi (Penicillium, A. nidulans and A. fumigatus) was found associated with increased fungal sensitization in the patients. Total serum IgE level was revealed to be significantly linked with the intensity of skin reactions, as well as with skin index (r(2) = 0.052; P < 0.05). We concluded that children in Delhi are exposed to high concentrations of fungi in the indoor environment and that respiratory allergies were connected with higher prevalence of skin sensitization.


Asunto(s)
Microbiología del Aire , Hongos/aislamiento & purificación , Vivienda , Hipersensibilidad/epidemiología , Adolescente , Anticuerpos Antifúngicos/sangre , Niño , Preescolar , Recuento de Colonia Microbiana , Ensayo de Inmunoadsorción Enzimática , Femenino , Humanos , Inmunoglobulina E/sangre , India , Masculino , Prevalencia , Estaciones del Año
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