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Fulltext Novel Bi-heterocycles as Potent Inhibitors of Urease and Less Cytotoxic Agents: 3-({5-((2-Amino-1,3-thiazol-4-yl)methyl)-1,3,4-oxadiazol-2-yl}sulfanyl)-N-(un/substituted-phenyl)propanamides

Abbasi MA, Ramzan MS, Ur-Rehman A, Siddiqui SZ, Hassan M, Ali Shah SA, et al.

Iran J Pharm Res, 2020;19(1):487-506.
PMID: 32922502 DOI: 10.22037/ijpr.2019.13084.11362

The synthesis of a novel series of bi-heterocyclic propanamides, 7a-l, was accomplished by S-substitution of 5-[(2-amino-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-thiol (3). The synthesis was initiated from ethyl 2-(2-amino-1,3-thiazol-4-yl)acetate (1) which was converted to corresponding hydrazide, 2, by hydrazine hydrate in methanol. The refluxing of hydrazide, 2, with carbon disulfide in basic medium, resulted in 5-[(2-amino-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-thiol (3). A series of electrophiles, 6a-l, was synthesized by stirring un/substituted anilines (4a-l) with 3-bromopropanoyl chloride (5) in a basic aqueous medium. Finally, the targeted compounds, 7a-l, were acquired by stirring 3 with newly synthesized electrophiles, 6a-l, in DMF using LiH as a base and an activator. The structures of these bi-heterocyclic propanamides were confirmed through spectroscopic techniques, such as IR, 1H-NMR, 13C-NMR, and EI-MS. These molecules were tested for their urease inhibitory potential, whereby, the whole series exhibited very promising activity against this enzyme. Their cytotoxic behavior was ascertained through hemolysis and it was observed that all these were less cytotoxic agents. The in-silico molecular docking analysis of these molecules was also in full agreement with their in-vitro enzyme inhibition data.

Matched MeSH terms: Proton Magnetic Resonance Spectroscopy
Synthesis of 2-Furyl[(4-aralkyl)-1-piperazinyl]methanone derivatives as suitable antibacterial agents with mild cytotoxicity

Abbasi MA, Nazeer MM, Rehman A, Siddiqui SZ, Hussain G, Shah SA, et al.

Pak J Pharm Sci, 2018 Nov;31(6):2477-2485.
PMID: 30473521

The aim of the present research work was synthesis of some 2-furyl[(4-aralkyl)-1-piperazinyl]methanone derivatives and to ascertain their antibacterial potential. The cytotoxicity of these molecules was also checked to find out their utility as possible therapeutic agents. The synthesis was initiated by reacting furyl(-1-piperazinyl)methanone (1) in N,N-dimethylformamide (DMF) and lithium hydride with different aralkyl halides (2a-j) to afford 2-furyl[(4-aralkyl)-1-piperazinyl]methanone derivatives (3a-j). The structural confirmation of all the synthesized compounds was done by IR, EI-MS, 1H-NMR and 13C-NMR spectral techniques and through elemental analysis. The results of in vitro antibacterial activity of all the synthesized compounds were screened against Gram-negative (S. typhi, E. coli, P. aeruginosa) and Gram-positive (B. subtilis, S. aureus) bacteria and were found to be decent inhibitors. Amongst the synthesized molecules, 3e showed lowest minimum inhibitory concentration MIC = 7.52±0.μg/mL against S. Typhi, credibly due to the presence of 2-bromobenzyl group, relative to the reference standard, ciprofloxacin, having MIC = 7.45±0.58μg/mL.

Matched MeSH terms: Proton Magnetic Resonance Spectroscopy
Application of Box-Behnken design for ultrasound-assisted extraction and recycling preparative HPLC for isolation of anthraquinones from Cassia singueana

Jibril S, Basar N, Sirat HM, Wahab RA, Mahat NA, Nahar L, et al.

Phytochem Anal, 2019 Jan;30(1):101-109.
PMID: 30288828 DOI: 10.1002/pca.2795

INTRODUCTION: Cassia singueana Del. (Fabaceae) is a rare medicinal plant used in the traditional medicine preparations to treat various ailments. The root of C. singueana is a rich source of anthraquinones that possess anticancer, antibacterial and antifungal properties.
OBJECTIVE: The objective of this study was to develop an ultrasound-assisted extraction (UAE) method for achieving a high extraction yield of anthraquinones using the response surface methodology (RSM), Box-Behnken design (BBD), and a recycling preparative high-performance liquid chromatography (HPLC) protocol for isolation of anthraquinones from C. singueana.
METHODOLOGY: Optimisation of UAE was performed using the Box-Behnken experimental design. Recycling preparative HPLC was employed to isolate anthraquinones from the root extract of C. singueana.
RESULTS: The BBD was well-described by a quadratic polynomial model (R2 = 0.9751). The predicted optimal UAE conditions for a high extraction yield were obtained at: extraction time 25.00 min, temperature 50°C and solvent-sample ratio of 10 mL/g. Under the predicted conditions, the experimental value (1.65 ± 0.07%) closely agreed to the predicted yield (1.64%). The obtained crude extract of C. singueana root was subsequently purified to afford eight anthraquinones.
CONCLUSION: The extraction protocol described here is suitable for large-scale extraction of anthraquinones from plant extracts.

Matched MeSH terms: Proton Magnetic Resonance Spectroscopy
Fulltext Heat stress modifies the lactational performances and the urinary metabolomic profile related to gastrointestinal microbiota of dairy goats

Contreras-Jodar A, Nayan NH, Hamzaoui S, Caja G, Salama AAK

PLoS One, 2019;14(2):e0202457.
PMID: 30735497 DOI: 10.1371/journal.pone.0202457

The aim of the study is to identify the candidate biomarkers of heat stress (HS) in the urine of lactating dairy goats through the application of proton Nuclear Magnetic Resonance (1H NMR)-based metabolomic analysis. Dairy does (n = 16) in mid-lactation were submitted to thermal neutral (TN; indoors; 15 to 20°C; 40 to 45% humidity) or HS (climatic chamber; 37°C day, 30°C night; 40% humidity) conditions according to a crossover design (2 periods of 21 days). Thermophysiological traits and lactational performances were recorded and milk composition analyzed during each period. Urine samples were collected at day 15 of each period for 1H NMR spectroscopy analysis. Principal component analysis (PCA) and partial least square-discriminant analysis (PLS-DA) assessment with cross validation were used to identify the goat urinary metabolome from the Human Metabolome Data Base. HS increased rectal temperature (1.2°C), respiratory rate (3.5-fold) and water intake (74%), but decreased feed intake (35%) and body weight (5%) of the lactating does. No differences were detected in milk yield, but HS decreased the milk contents of fat (9%), protein (16%) and lactose (5%). Metabolomics allowed separating TN and HS urinary clusters by PLS-DA. Most discriminating metabolites were hippurate and other phenylalanine (Phe) derivative compounds, which increased in HS vs. TN does. The greater excretion of these gut-derived toxic compounds indicated that HS induced a harmful gastrointestinal microbiota overgrowth, which should have sequestered aromatic amino acids for their metabolism and decreased the synthesis of neurotransmitters and thyroid hormones, with a negative impact on milk yield and composition. In conclusion, HS markedly changed the thermophysiological traits and lactational performances of dairy goats, which were translated into their urinary metabolomic profile through the presence of gut-derived toxic compounds. Hippurate and other Phe-derivative compounds are suggested as urinary biomarkers to detect heat-stressed dairy animals in practice.

Matched MeSH terms: Proton Magnetic Resonance Spectroscopy
Cortical glutamate and GABA are related to compulsive behaviour in individuals with obsessive compulsive disorder and healthy controls

Biria M, Banca P, Healy MP, Keser E, Sawiak SJ, Rodgers CT, et al.

Nat Commun, 2023 Jun 27;14(1):3324.
PMID: 37369695 DOI: 10.1038/s41467-023-38695-z

There has been little analysis of neurochemical correlates of compulsive behaviour to illuminate its underlying neural mechanisms. We use 7-Tesla proton magnetic resonance spectroscopy (1H-MRS) to assess the balance of excitatory and inhibitory neurotransmission by measuring glutamate and GABA levels in anterior cingulate cortex (ACC) and supplementary motor area (SMA) of healthy volunteers and participants with Obsessive-Compulsive Disorder (OCD). Within the SMA, trait and clinical measures of compulsive behaviour are related to glutamate levels, whereas a behavioural index of habitual control correlates with the glutamate:GABA ratio. Participants with OCD also show the latter relationship in the ACC while exhibiting elevated glutamate and lower GABA levels in that region. This study highlights SMA mechanisms of habitual control relevant to compulsive behaviour, common to the healthy sub-clinical and OCD populations. The results also demonstrate additional involvement of anterior cingulate in the balance between goal-directed and habitual responding in OCD.

Matched MeSH terms: Proton Magnetic Resonance Spectroscopy
Fulltext The interplay between metabolic alterations, diastolic strain rate and exercise capacity in mild heart failure with preserved ejection fraction: a cardiovascular magnetic resonance study

Mahmod M, Pal N, Rayner J, Holloway C, Raman B, Dass S, et al.

J Cardiovasc Magn Reson, 2018 12 24;20(1):88.
PMID: 30580760 DOI: 10.1186/s12968-018-0511-6

BACKGROUND: Heart failure (HF) is characterized by altered myocardial substrate metabolism which can lead to myocardial triglyceride accumulation (steatosis) and lipotoxicity. However its role in mild HF with preserved ejection fraction (HFpEF) is uncertain. We measured myocardial triglyceride content (MTG) in HFpEF and assessed its relationships with diastolic function and exercise capacity.
METHODS: Twenty seven HFpEF (clinical features of HF, left ventricular EF >50%, evidence of mild diastolic dysfunction and evidence of exercise limitation as assessed by cardiopulmonary exercise test) and 14 controls underwent 1H-cardiovascular magnetic resonance spectroscopy (1H-CMRS) to measure MTG (lipid/water, %), 31P-CMRS to measure myocardial energetics (phosphocreatine-to-adenosine triphosphate - PCr/ATP) and feature-tracking cardiovascular magnetic resonance (CMR) imaging for diastolic strain rate.
RESULTS: When compared to controls, HFpEF had 2.3 fold higher in MTG (1.45 ± 0.25% vs. 0.64 ± 0.16%, p = 0.009) and reduced PCr/ATP (1.60 ± 0.09 vs. 2.00 ± 0.10, p = 0.005). HFpEF had significantly reduced diastolic strain rate and maximal oxygen consumption (VO2 max), which both correlated significantly with elevated MTG and reduced PCr/ATP. On multivariate analyses, MTG was independently associated with diastolic strain rate while diastolic strain rate was independently associated with VO2 max.
CONCLUSIONS: Myocardial steatosis is pronounced in mild HFpEF, and is independently associated with impaired diastolic strain rate which is itself related to exercise capacity. Steatosis may adversely affect exercise capacity by indirect effect occurring via impairment in diastolic function. As such, myocardial triglyceride may become a potential therapeutic target to treat the increasing number of patients with HFpEF.

Matched MeSH terms: Proton Magnetic Resonance Spectroscopy
Fulltext Changes in the urinary metabolites in losartan-treated spontaneously hypertensive rats

Norasikin Ab Azis, Mohd Saleh Ahmad Kamal, Zurain Radjeni, Ahmed Mediani, Renu Agarwal

Journal of Clinical and Health Sciences, 2021;6(1):32-45.
MyJurnal

Introduction: This study examined the association of losartan induced changes in urinary
metabolomic profile with the changes in blood pressure (BP) and renin-angiotensinaldosterone system (RAAS) in spontaneously hypertensive rats (SHR). Methods: Male SHR
were administered with either 0.5 mL of distilled water (control group, n=6) or 10 mg.kg-1 of
losartan (group 2, n=6) daily by oral gavage for 4 weeks. Body weight, BP, food and water
intake were measured weekly. At week 4, urine was collected for urinary electrolyte analysis
and metabolite profiling, after which the animals were euthanised by decapitation and blood
was collected for analysis of components of RAAS and electrolyte concentrations. Urine
metabolite profile of SHR was determined using proton nuclear magnetic resonance (
1H-NMR)
spectrometry combined with multivariate data analysis. Results: At week 4, losartan-treated
SHR had significantly lower BP than non-treated SHR. There were no differences in water
and food intake, body weight, serum and urinary electrolyte concentrations or in their urinary
excretions between the two groups. No differences were evident in the components of RAAS
except that the angiotensinogen level was significantly higher in losartan-treated SHR
compared to non-treated SHR. Orthogonal partial least squares discriminant analysis (OPLSDA) showed clear separation of urinary metabolites between control and losartan-treated
SHR. Losartan-treated SHR group was separated from the control group by changes in the
intermediates involved in glycine, serine and threonine metabolism. Conclusion:
Antihypertensive effect of losartan in SHR seems to be associated with changes in urinary
metabolite profile, particularly involving the metabolism of glycine, serine and threonine.

Matched MeSH terms: Proton Magnetic Resonance Spectroscopy
Synthesis, in vitro evaluation and molecular docking studies of biscoumarin thiourea as a new inhibitor of α-glucosidases

Zawawi NK, Taha M, Ahmat N, Ismail NH, Wadood A, Rahim F, et al.

Bioorg Chem, 2015 Dec;63:36-44.
PMID: 26432614 DOI: 10.1016/j.bioorg.2015.09.004

Biscoumarin analogs 1-18 have been synthesized, characterized by EI-MS and (1)H NMR and evaluated for α-glucosidase inhibitory potential. All compounds showed variety of α-glucosidase inhibitory potential ranging in between 13.5±0.39 and 104.62±0.3μM when compared with standard acarbose having IC50 value 774.5±1.94μM. The binding interactions of the most active analogs were confirmed through molecular docking. The compounds showed very good interactions with enzyme. All synthesized compounds 1-18 are new. Our synthesized compounds can further be studied to developed lead compounds.

Matched MeSH terms: Proton Magnetic Resonance Spectroscopy
Fulltext Biochemical characterization and 1H NMR based metabolomics revealed Melicope lunu-ankenda leaf extract a potent anti-diabetic agent in rats

Al-Zuaidy MH, Mumtaz MW, Hamid AA, Ismail A, Mohamed S, Razis AFA

BMC Complement Altern Med, 2017 Jul 10;17(1):359.
PMID: 28693595 DOI: 10.1186/s12906-017-1849-2

BACKGROUND: Type 2 diabetes mellitus (T2DM) is a metabolic disorder characterized by continuous hyperglycemia associated with insulin resistance and /or reduced insulin secretion. There is an emerging trend regarding the use of medicinal plants for the treatment of diabetes mellitus. Melicope lunu-ankenda (ML) is one of the Melicope species belonging to the family Rutaceae. In traditional medicines, its leaves and flowers are known to exhibit prodigious health benefits. The present study aimed at investigating anti-diabetic effect of Melicope lunu-ankenda (ML) leaves extract.
METHODS: In this study, anti-diabetic effect of ML extract is investigated in vivo to evaluate the biochemical changes, potential serum biomarkers and alterations in metabolic pathways pertaining to the treatment of HFD/STZ induced diabetic rats with ML extract using 1H NMR based metabolomics approach. Type 2 diabetic rats were treated with different doses (200 and 400 mg/kg BW) of Melicope lunu-ankenda leaf extract for 8 weeks, and serum samples were examined for clinical biochemistry. The metabolomics study of serum was also carried out using 1H NMR spectroscopy in combination with multivariate data analysis to explore differentiating serum metabolites and altered metabolic pathways.
RESULTS: The ML leaf extract (400 mg/kg BW) treatment significantly increased insulin level and insulin sensitivity of obese diabetic rats, with concomitant decrease in glucose level and insulin resistance. Significant reduction in total triglyceride, cholesterol and low density lipoprotein was also observed after treatment. Interestingly, there was a significant increase in high density lipoprotein of the treated rats. A decrease in renal injury markers and activities of liver enzymes was also observed. Moreover, metabolomics studies clearly demonstrated that, ML extract significantly ameliorated the disturbance in glucose metabolism, tricarboxylic acid cycle, lipid metabolism, and amino acid metabolism.
CONCLUSION: ML leaf extract exhibits potent antidiabetic properties, hence could be a useful and affordable alternative option for the management of T2DM.

Matched MeSH terms: Proton Magnetic Resonance Spectroscopy
Neurometabolites Alteration in the Acute Phase of Mild Traumatic Brain Injury (mTBI): An In Vivo Proton Magnetic Resonance Spectroscopy (1H-MRS) Study

Veeramuthu V, Seow P, Narayanan V, Wong JHD, Tan LK, Hernowo AT, et al.

Acad Radiol, 2018 09;25(9):1167-1177.
PMID: 29449141 DOI: 10.1016/j.acra.2018.01.005

RATIONALE AND OBJECTIVES: Magnetic resonance spectroscopy is a noninvasive imaging technique that allows for reliable assessment of microscopic changes in brain cytoarchitecture, neuronal injuries, and neurochemical changes resultant from traumatic insults. We aimed to evaluate the acute alteration of neurometabolites in complicated and uncomplicated mild traumatic brain injury (mTBI) patients in comparison to control subjects using proton magnetic resonance spectroscopy (1H magnetic resonance spectroscopy).
MATERIAL AND METHODS: Forty-eight subjects (23 complicated mTBI [cmTBI] patients, 12 uncomplicated mTBI [umTBI] patients, and 13 controls) underwent magnetic resonance imaging scan with additional single voxel spectroscopy sequence. Magnetic resonance imaging scans for patients were done at an average of 10 hours (standard deviation 4.26) post injury. The single voxel spectroscopy adjacent to side of injury and noninjury regions were analysed to obtain absolute concentrations and ratio relative to creatine of the neurometabolites. One-way analysis of variance was performed to compare neurometabolite concentrations of the three groups, and a correlation study was done between the neurometabolite concentration and Glasgow Coma Scale.
RESULTS: Significant difference was found in ratio of N-acetylaspartate to creatine (NAA/Cr + PCr) (χ2(2) = 0.22, P

Matched MeSH terms: Proton Magnetic Resonance Spectroscopy*
Molecular structure, second- and third-order nonlinear optical properties and DFT studies of a novel non-centrosymmetric chalcone derivative: (2E)-3-(4-fluorophenyl)-1-(4-{[(1E)-(4-fluorophenyl)methylene]amino}phenyl)prop-2-en-1-one

Maidur SR, Patil PS, Ekbote A, Chia TS, Quah CK

Spectrochim Acta A Mol Biomol Spectrosc, 2017 Sep 05;184:342-354.
PMID: 28528255 DOI: 10.1016/j.saa.2017.05.015

In the present work, the title chalcone, (2E)-3-(4-fluorophenyl)-1-(4-{[(1E)-(4-fluorophenyl) methylene]amino}phenyl)prop-2-en-1-one (abbreviated as FAMFC), was synthesized and structurally characterized by single-crystal X-ray diffraction. The compound is crystallized in the monoclinic system with non-centrosymmetric space group P21 and hence it satisfies the essential condition for materials to exhibit second-order nonlinear optical properties. The molecular structure was further confirmed by using FT-IR and 1H NMR spectroscopic techniques. The title crystal is transparent in the Vis-NIR region and has a direct band gap. The third-order nonlinear optical properties were investigated in solution (0.01M) by Z-scan technique using a continuous wave (CW) DPSS laser at the wavelength of 532nm. The title chalcone exhibited significant two-photon absorption (β=35.8×10-5cmW-1), negative nonlinear refraction (n2=-0.18×10-8cm2W-1) and optical limiting (OL threshold=2.73kJcm-2) under the CW regime. In support of the experimental results, a comprehensive theoretical study was carried out on the molecule of FAMFC using density functional theory (DFT). The optimized geometries and frontier molecular orbitals were calculated by employing B3LYP/6-31+G level of theory. The optimized molecular structure was confirmed computationally by IR vibrational and 1H NMR spectral analysis. The experimental UV-Vis-NIR spectrum was interpreted using computational chemistry under time-dependent DFT. The static and dynamic NLO properties such as dipole moments (μ), polarizability (α), and first hyperpolarizabilities (β) were computed by using finite field method. The obtained dynamic first hyperpolarizability β(-2ω;ω,ω) at input frequency ω=0.04282a.u. is predicted to be 161 times higher than urea standard. The electronic excitation energies and HOMO-LUMO band gap for FAMFC were also evaluated by DFT. The experimental and theoretical results are in good agreement, and the NLO study suggests that FAMFC molecule can be a potential candidate in the nonlinear optical applications.

Matched MeSH terms: Proton Magnetic Resonance Spectroscopy
Fulltext Fabrication of tri-layered electrospun polycaprolactone mats with improved sustained drug release profile

Kamath SM, Sridhar K, Jaison D, Gopinath V, Ibrahim BKM, Gupta N, et al.

Sci Rep, 2020 10 23;10(1):18179.
PMID: 33097770 DOI: 10.1038/s41598-020-74885-1

Modulation of initial burst and long term release from electrospun fibrous mats can be achieved by sandwiching the drug loaded mats between hydrophobic layers of fibrous polycaprolactone (PCL). Ibuprofen (IBU) loaded PCL fibrous mats (12% PCL-IBU) were sandwiched between fibrous polycaprolactone layers during the process of electrospinning, by varying the polymer concentrations (10% (w/v), 12% (w/v)) and volume of coat (1 ml, 2 ml) in flanking layers. Consequently, 12% PCL-IBU (without sandwich layer) showed burst release of 66.43% on day 1 and cumulative release (%) of 86.08% at the end of 62 days. Whereas, sandwich groups, especially 12% PCLSW-1 & 2 (sandwich layers-1 ml and 2 ml of 12% PCL) showed controlled initial burst and cumulative (%) release compared to 12% PCL-IBU. Moreover, crystallinity (%) and hydrophobicity of the sandwich models imparted control on ibuprofen release from fibrous mats. Further, assay for cytotoxicity and scanning electron microscopic images of cell seeded mats after 5 days showed the mats were not cytotoxic. Nuclear Magnetic Resonance spectroscopic analysis revealed weak interaction between ibuprofen and PCL in nanofibers which favors the release of ibuprofen. These data imply that concentration and volume of coat in flanking layer imparts tighter control on initial burst and long term release of ibuprofen.

Matched MeSH terms: Proton Magnetic Resonance Spectroscopy
Fulltext NMR-Based Metabolomics Profiling for Radical Scavenging and Anti-Aging Properties of Selected Herbs

Hussin M, Abdul Hamid A, Abas F, Ramli NS, Jaafar AH, Roowi S, et al.

Molecules, 2019 Sep 03;24(17).
PMID: 31484470 DOI: 10.3390/molecules24173208

Herbs that are usually recognized as medicinal plants are well known for their therapeutic effects and are traditionally used to treat numerous diseases, including aging. This study aimed to evaluate the metabolite variations among six selected herbs namely Curcurmalonga, Oenanthejavanica, Vitex negundo, Plucheaindica, Cosmoscaudatus and Persicariaminus using proton nuclear magnetic resonance (1H-NMR) coupled with multivariate data analysis (MVDA). The free radical scavenging activity of the extract was measured by 2,2-diphenyl-1-picrylhydrazyl (DPPH), 2,2-azinobis(3-ethyl-benzothiazoline-6-sulfonic acid) (ABTS) and oxygen radical absorbance capacity (ORAC) assay. The anti-aging property was characterized by anti-elastase and anti-collagenase inhibitory activities. The results revealed that P. minus showed the highest radical scavenging activities and anti-aging properties. The partial least squares (PLS) biplot indicated the presence of potent metabolites in P. minus such as quercetin, quercetin-3-O-rhamnoside (quercitrin), myricetin derivatives, catechin, isorhamnetin, astragalin and apigenin. It can be concluded that P. minus can be considered as a potential source for an anti-aging ingredient and also a good free radical eradicator. Therefore, P. minus could be used in future development in anti-aging researches and medicinal ingredient preparations.

Matched MeSH terms: Proton Magnetic Resonance Spectroscopy
Fulltext A Time-Domain NMR Study of the State of Water in Wet Granules with Different Fillers and Its Contribution to the Wet Granulation Process and to the Characteristics of Granules

Ito T, Okada K, Leong KH, Hirai D, Hayashi Y, Kumada S, et al.

Chem Pharm Bull (Tokyo), 2019;67(3):271-276.
PMID: 30828004 DOI: 10.1248/cpb.c18-00888

The different states of water incorporated in wet granules were studied by a low-field benchtop 1H-NMR time-domain NMR (TD-NMR) instrument. Wet granules consisting different fillers [cornstarch (CS), microcrystalline cellulose (MCC), and D-mannitol (MAN)] with different water contents were prepared using a high-speed granulator, and then their spin-spin relaxation time (T2) was measured using the NMR relaxation technique. The experimental T2 relaxation curves were analyzed by the two-component curve fitting, and then the individual T2 relaxation behaviors of solid and water in wet granules were identified. According to the observed T2 values, it was confirmed that the molecular mobility of water in CS and MCC granules was more restricted than that in the MAN granule. The state of water appeared to be associated with the drying efficiency and moisture absorption capacity of wet granules. Thus, it was confirmed that the state of water significantly affected the wet granulation process and the characteristics of the resultant granules. In the final phase of this study, the effects of binders on the molecular mobility of water in granulation fluids and wet granules were examined. The state of water in granulation fluids was substantially changed by changing the binders. The difference was still detected in wet granules prepared by addition of these fluids to the fillers. In conclusion, TD-NMR can offer valuable knowledge on wet granulation from the viewpoint of molecular mobility of water.

Matched MeSH terms: Proton Magnetic Resonance Spectroscopy/methods*
Fulltext Chemical constituents of the insecticidal active extract of Tinospora crispa

Nor Aziyah Bakhari, Siti Nur Amirah Diana Fadzillah, Norain Isa

Scientific Research Journal, 2013;10(1):0-0.
MyJurnal

Tinospora crispa Miers (Menispermaceae) is a climbing vine with stems rich in warts. The plant is called Akar Seruntum or Patawali in Malaysia and is widely used for treating skin complaints, malaria, bacterial abscess, high blood pressure and diabetes. In the present study, the stems of T. crispa were collected from the locality and succesively extracted with petroleum ether, followed by chloroform and ethanol. The insecticidal active extract (ethanol extract) was subjected to column chromatography of silica gel eluted with a gradient mobile phase containing hexane, chloroform and ethanol. Among the chemical constituents isolated are n-tetracosyl trans-ferulate and n-octacosyl alcohol, along with three known aporphine alkaloids; N-formylnornuciferine, N-acetylnornuciferine and lysicamine. All compounds were identified by comparing their spectroscopic data (UV, IR, 1H NMR, MS) with data from corresponding values in the literature. Isolation of n-tetracosyl trans-ferulate and noctacosyl alcohol is reported the first time for T. crispa.

Matched MeSH terms: Proton Magnetic Resonance Spectroscopy
Optimization of microencapsulation process for self-healing polymeric material

Then S, Gan SN, Noor Hayaty Abu Kasim

Sains Malaysiana, 2011;40:1179-1186.

A series of poly(urea-formaldehyde) (PUF) microcapsules filled with dicyclopentadiene (DCPD) was successfully prepared by in situ polymerization. The effect of diverse process parameters and ingredients on the morphology of the microcapsules was observed by SEM, optical microscopy (OM) and digital microscopy. Different techniques for the characterization of the chemical structure and the core content were considered such as FT-IR and 1H-NMR as well as the characterization of thermal properties by DSC. High yields of free flowing powder of spherical microcapsules were produced. The synthesized microcapsules can be incorporated into another polymeric host material. In the event the host material cracks due to excessive stress or strong impact, the microcapsules would rupture to release the DCPD, which could polymerize to repair the crack.

Matched MeSH terms: Proton Magnetic Resonance Spectroscopy
Chitin from the Mollusc Chiton: Extraction, Characterization and Chitosan Preparation

Rasti H, Parivar K, Baharara J, Iranshahi M, Namvar F

Iran J Pharm Res, 2017;16(1):366-379.
PMID: 28496490

This study presents the first ever data of extracting chitin from the Chiton shell, which was then converted to the soluble chitosan by soaking in the 45% NaOH solution. The obtained chitin and chitosan were characterized by the seven different methods. Antioxidant activity of the extracted chitosan was also evaluated using the two methods. The shell content was divided into calcium carbonate (90.5 %), protein (5.2%), and chitin (4.3 %). Due to the results of element analysis and 1H NMR, the final degree of deacetylation of chitosan was 90%. Surprisingly, a significant amount of Fe was accidentally found in the shell after demineralization, and removed from the solution through the filtering. Nonetheless, remained Fe in the extracted chitin and chitosan was 20 times higher than those previously reported from the shell of shrimps and crabs. Presence of this amount of Fe could describe why the produced chitosan was darker compared to the commercial chitosan. Antioxidant activity tests showed that the IC50 of the extracted chitosan was higher than one estimated for the commercial chitosan. Antioxidant activity of the extracted chitosan is even better than the commercial version and may be used in pharmaceutical industry as a source of antioxidant.

Matched MeSH terms: Proton Magnetic Resonance Spectroscopy
Fulltext Inhibition of Mild Steel Corrosion in Hydrochloric Acid Solution by New Coumarin

Kadhum AAH, Mohamad AB, Hammed LA, Al-Amiery AA, San NH, Musa AY

Materials (Basel), 2014 Jun 05;7(6):4335-4348.
PMID: 28788680 DOI: 10.3390/ma7064335

A new coumarin derivative, N,N'-((2E,2'E)-2,2'-(1,4-phenylenebis (methanylylidene))bis(hydrazinecarbonothioyl))bis(2-oxo-2H-chromene-3-carboxamide) PMBH, was synthesized and its chemical structure was elucidated and confirmed using spectroscopic techniques (Infrared spectroscopy IR, Proton nuclear magnetic resonance, (1)H-NMR and carbon-13 nuclear magnetic resonance (13)C-NMR). The corrosion inhibition effect of PMBH on mild steel in 1.0 M HCl was investigated using corrosion potential (ECORR), potentiodynamic polarization, electrochemical impedance spectroscopy (EIS), and electrochemical frequency modulation (EFM) measurements. The obtained results indicated that PMBH has promising inhibitive effects on the corrosion of mild steel in 1.0 M HCl across all of the conditions examined. Scanning electron microscopy (SEM) was used to investigate the morphology of the mild steel before and after immersion in 1.0 M HCl solution containing 0.5 mM of PMBH. Surface analysis revealed improvement of corrosion resistance in presence of PMBH.

Matched MeSH terms: Proton Magnetic Resonance Spectroscopy
Fulltext New cholinesterase inhibitory constituents from Lonicera quinquelocularis

Khan D, Khan HU, Khan F, Khan S, Badshah S, Khan AS, et al.

PLoS One, 2014;9(4):e94952.
PMID: 24733024 DOI: 10.1371/journal.pone.0094952

A phytochemical investigation on the ethyl acetate soluble fraction of Lonicera quinquelocularis (whole plant) led to the first time isolation of one new phthalate; bis(7-acetoxy-2-ethyl-5-methylheptyl) phthalate (3) and two new benzoates; neopentyl-4-ethoxy-3, 5-bis (3-methyl-2-butenyl benzoate (4) and neopentyl-4-hydroxy-3, 5-bis (3-methyl-2-butenyl benzoate (5) along with two known compounds bis (2-ethylhexyl phthalate (1) and dioctyl phthalate (2). Their structures were established on the basis of spectroscopic analysis and by comparison with available data in the literature. All the compounds (1-5) were tested for their acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) inhibitory activities in dose dependent manner. The IC50 (50% inhibitory effect) values of compounds 3 and 5 against AChE were 1.65 and 3.43 µM while the values obtained against BChE were 5.98 and 9.84 µM respectively. Compounds 2 and 4 showed weak inhibition profile.

Matched MeSH terms: Proton Magnetic Resonance Spectroscopy
Synthesis, characterization, ecotoxicity and biodegradability evaluations of novel biocompatible surface active lauroyl sarcosinate ionic liquids

Mustahil NA, Baharuddin SH, Abdullah AA, Reddy AVB, Abdul Mutalib MI, Moniruzzaman M

Chemosphere, 2019 May 04;229:349-357.
PMID: 31078892 DOI: 10.1016/j.chemosphere.2019.05.026

Ionic liquids (ILs) based surfactants have been emerged as attractive alternatives to the conventional surfactants owing to their tailor-made and eco-friendly properties. Therefore, present study described the synthesis of nine new fatty amino acids based IL surfactants utilizing lauroyl sarcosinate anion and pyrrolidinium, imidazolium, pyridinium, piperidinium, morpholinium and cholinium cations for the first time. The synthesized surface active lauroyl sarcosinate ionic liquids (SALSILs) were characterized by 1H NMR, 13C NMR and TGA. Next, the surface tension and critical micellar concentrations were determined and compared with the surface properties of ILs based surfactants. Further, the toxicity and biodegradability of the synthesized SALSIILs were evaluated to confirm their safe and efficient process applications. The studies revealed that three out of nine synthesized SALSILs containing pyridinium cation have showed strong activity towards the tested microbial growth. The remaining six SALSILs met the biocompatible measures demonstrating moderate to low activity depends on the tested microbes. The alicyclic SALSILs containing morpholinium and piperidinium cations have demonstrated 100% biodegradation after 28 days of the test period. Overall, it is believed that the synthesized SALSILs could effectively replace the conventional surfactants in a wide variety of applications.

Matched MeSH terms: Proton Magnetic Resonance Spectroscopy

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