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1.
Arch Razi Inst ; 77(2): 853-859, 2022 Apr.
Article in English | MEDLINE | ID: mdl-36284944

ABSTRACT

A surge in oxidative stress and weakened antioxidant defense contributes to the initiation and progression of Coronary Artery Diseases (CAD). The resultant burst in free radicals causes oxidation of lipoproteins mainly oxidized low-density lipoprotein (oxLDL). Further studies need to be conducted to find whether the management of CAD can be evaluated within the context of oxidant/antioxidant balance with the contribution of newer markers. This study was performed to evaluate, compare, and correlate oxidative stress parameters and antioxidant status in CAD patients with controls and evaluate and compare pro-oxidant, a pro-inflammatory enzyme, myeloperoxidase (MPO) and anti-oxidant, anti-inflammatory enzyme, and paraoxonase (PON) between CAD patients and controls. OxLDL, an oxidation product of low-density lipoprotein, malondialdehyde (MDA), an oxidative marker, and reduced glutathione (GSH), an anti-oxidant marker, and lipid profile were assessed and compared in CAD patients and controls. The activity of MPO was correlated with that of PON, and MDA level was correlated with GSH level. A total of 100 clinically proven CAD patients, in the age range of 35-70 years, were selected from the Out Patient Department (OPD) of our Institute. A total of 60 controls in the same age range and without CAD were selected after undergoing health checkups in the hospital. Based on the obtained results, oxLDL, MDA, and MPO were significantly increased in patients than in controls (P<0.05), and PON and GSH were significantly lowered in patients than in controls (P<0.05). Total cholesterol, triglyceride, and LDL were significantly high in CAD patients. A significant negative correlation was observed between MPO and PON levels and between MDA and GSH levels. Increased oxidative stress and decreased antioxidant status were observed in patients with CAD. Formation of oxLDL increased MPO and decreased PON are all additional risk factors for the development of CAD and can be targeted for future therapeutic purposes. Lifestyle modifications and treatment methods can reduce CAD risk through the reduction of oxidative stress and improvement of antioxidant status.


Subject(s)
Antioxidants , Coronary Artery Disease , Antioxidants/metabolism , Aryldialkylphosphatase , Biomarkers , Cholesterol , Glutathione , Lipoproteins , Lipoproteins, LDL/metabolism , Malondialdehyde , Oxidative Stress , Peroxidase , Reactive Oxygen Species , Triglycerides , Humans , Adult , Middle Aged , Aged
2.
Maxillofac Plast Reconstr Surg ; 43(1): 25, 2021 Jul 13.
Article in English | MEDLINE | ID: mdl-34255204

ABSTRACT

BACKGROUND: In the field of craniofacial tumor surgery, an adequately performed excision, despite being a life-saving procedure, is only a first step to successful treatment. During such a procedure, the main goal is to completely remove the lesion, paying less attention to factors contributing to future rehabilitation possibilities. One ty 2of the possibilities for prosthetic rehabilitation of such cases is utilizing one-piece implants with bicortical anchorage. CASE PRESENTATION: This case report presents a case of a 48-year-old patient with oral squamous cell carcinoma (OSCC). The treatment protocol consisted of radical surgery to remove the tumor, and intraoral and extraoral rehabilitation with a single framework prosthesis anchored with one-piece implants. Moreover, the intraoral stomatognathic deformity was corrected with a fixed implant-retained prosthesis, and the extraoral defect was covered with a removable epithesis. CONCLUSIONS: The use of one-piece implants with bicortical anchorage may be an additional tool in reconstructing maxillofacial defects. Properly executed treatment may improve the esthetics, speech, masticatory function, muscle support, and the overall quality of life of patients with extensive defects in the maxillofacial region.

4.
IET Nanobiotechnol ; 14(1): 47-52, 2020 Feb.
Article in English | MEDLINE | ID: mdl-31935677

ABSTRACT

In this research, the hydrothermal method was used for synthesising cellulose acetate (CA) templated nanorods like CuS fibres using vegetable extract (Brassica oleracea var. italica). These extracts act as a reducing agent in the presence of CA. Surprisingly, when the same reaction was carried out in the absence of CA and broccoli extract, structural morphology disappeared and was found as agglomerated. In the presence of cellulose templated extract mediated CuS has revealed as nanorods like fibres and was confirmed by field emission scanning electron microscope analysis. Their crystallinity property of CuS nanoparticles (NPs) and cellulose templated biosynthesised CuS NPs was analysed and compared using X-ray diffraction technique. The biological activities of the obtained product were examined for antibacterial assessment against two bacterial strains that include two-gram negative strains (E.Coli and S. aureus). The nanostructured product found to exhibit excellent antibacterial agent against all the strains. Biosynthesised nanostructure showed its efficacy against A549 lung cancer cells which might attribute to a larger surface to volume ratio of nanorods like fibres. The authors observation suggest that CuS nanorods like fibres can significantly reduce the cell growth with IC50 value of 31.2 µg/ml.


Subject(s)
Anti-Bacterial Agents , Cell Survival/drug effects , Copper , DNA Cleavage/drug effects , Nanotubes/chemistry , A549 Cells , Anti-Bacterial Agents/chemistry , Anti-Bacterial Agents/metabolism , Anti-Bacterial Agents/pharmacology , Bacteria/drug effects , Cell Proliferation , Cellulose/analogs & derivatives , Cellulose/chemistry , Cellulose/metabolism , Copper/chemistry , Copper/metabolism , Copper/pharmacology , Green Chemistry Technology , Humans
5.
Sleep Breath ; 23(2): 595-601, 2019 Jun.
Article in English | MEDLINE | ID: mdl-30430372

ABSTRACT

PURPOSE: Restless legs syndrome is a movement sleep disorder that may be linked to dopaminergic dysfunction and in which vitamin D may play a role. This 12-week randomized, placebo-controlled trial elucidated the efficacy of vitamin D supplements in decreasing restless legs syndrome symptom severity. METHODS: Thirty-five subjects with restless legs syndrome, diagnosed using the International Restless Legs Syndrome Study Group criteria, were enrolled. The subjects were randomized to orally receive either vitamin D (50,000 IU caplets) or a placebo. All medications were administered weekly using a direct observation technique. Clinical assessments, including those for restless legs syndrome severity, were conducted at baseline and the end of the study using the International Restless Legs Syndrome Study Group rating scale. The serum vitamin D levels and bone profiles were measured at baseline and every 4 weeks. The primary endpoint was the change in the restless legs syndrome severity score from baseline to week 12. There were 17 and 18 patients in the vitamin D and placebo groups, respectively. RESULTS: The groups did not differ with respect to age, sex, restless legs syndrome severity, or vitamin D levels. Participants in the vitamin D group showed no significant change in the mean restless legs syndrome severity score compared with the placebo group. CONCLUSIONS: The results suggest that vitamin D supplementation does not improve restless legs syndrome symptoms. CLINICAL TRIAL REGISTRATION NUMBER: ClinicalTrials.gov : NCT02256215 (available from: https://clinicaltrials.gov/ct2/show/NCT02256215 ).


Subject(s)
Restless Legs Syndrome/drug therapy , Vitamin D/administration & dosage , Administration, Oral , Adult , Corpus Striatum/drug effects , Corpus Striatum/physiopathology , Dopamine/physiology , Double-Blind Method , Female , Humans , Male , Middle Aged , Prevalence , Restless Legs Syndrome/epidemiology , Restless Legs Syndrome/physiopathology , Saudi Arabia , Substantia Nigra/drug effects , Substantia Nigra/physiopathology , Treatment Failure , Vitamin D/blood
6.
Org Biomol Chem ; 14(47): 11137-11147, 2016 Nov 29.
Article in English | MEDLINE | ID: mdl-27830854

ABSTRACT

Sterically hindered 3-arylthiazolidine-2-thiones were prepared by a solvent-free reaction with arylisothiocyanates and 1,4-dithiane-2,5-diol. Atropisomerism was observed in two compounds (3 and 4, aryl = 1-naphthyl and 2-methylnaphth-1-yl), whose rotational energy barriers were measured using dynamic NMR and dynamic HPLC. The experimental analyses were supported by DFT calculations. Thermally stable atropisomers were obtained by dehydration of compounds 3 and 4 and the absolute configuration of the atropisomers of compound 6 was determined by theoretical simulation of the ECD and VCD spectra.

7.
Ann Maxillofac Surg ; 6(1): 97-100, 2016.
Article in English | MEDLINE | ID: mdl-27563616

ABSTRACT

Ameloblastoma is benign odontogenic tumor, which is locally aggressive in behavior. Till date, the treatment of choice is resection and reconstruction using a variety of modalities. Inadequate resection may lead to many complications such as bone deformity and dysfunction. This report is about a 14-year-old male with ameloblastoma treated with autologous dental pulp stem cells (DPSCs) and stromal vascular fraction (SVF) and evidence of bone regeneration. Marsupialization was performed; tooth was extracted and sent for DPSC cultivation. On the day of surgery, SVF was processed from buccal pad of fat, and platelet-rich fibrin (PRF) was prepared from patient's peripheral blood. During the procedure, labial plate resection and curating of tumor lining were done. After which, a mesh packed with SyboGraft T-plug, prepared SVF, DPSCs, and PRF were placed over lingual cortex and pressure dressing was done. After the 1(st) month of surgery the postoperative course was uneventful, the wound shrinkage led to exposure of mesh in the intraoral region. Removal of exposed mesh was done. The correction surgery with removal of part of mesh and primary closure was achieved with SyboGraft plug, SVF and PRF. Enhanced bone formation was seen in post-operative OPG and CT Scan after 10(th) month. In this article, we propose an innovative approach to manage these cases by using a combination of autologous DPSC and buccal pad of fat SVF to regenerate a mandibular defect left by the resection of an ameloblastoma with 1.5 year follow-up. We were able to demonstrate bone regeneration using this technique with no recurrence of tumor.

8.
Acta Neurol Scand ; 133(5): 320-9, 2016 May.
Article in English | MEDLINE | ID: mdl-26482928

ABSTRACT

Restless legs syndrome (RLS) is a common sleep disorder that may be associated with pregnancy. Studies have found that the prevalence of RLS among pregnant women ranged from 10 to 34%. Typically, there is complete remission of symptoms soon after parturition; however, in some patients, they may continue postpartum. RLS has been shown to be associated with a number of complications in pregnancy including preeclampsia and increased incidence of Cesarean sections. Although multiple hypotheses have been proposed to explain this association, each individual hypothesis cannot completely explain the whole pathogenesis. Present understanding suggests that a strong family history, low serum iron and ferritin level, and high estrogen level during pregnancy might play important roles. Vitamin D deficiency and calcium metabolism may also play a role. Medical treatment of RLS during pregnancy is difficult and challenging considering the risks to mother and fetus. However, in some cases, the disease may be severe enough to require treatment.


Subject(s)
Pregnancy Complications/epidemiology , Restless Legs Syndrome/epidemiology , Female , Humans , Incidence , Pregnancy , Pregnancy Complications/therapy , Prevalence , Restless Legs Syndrome/therapy
9.
Int J Clin Endocrinol Metab ; 2(1): 024-27, 2016.
Article in English | MEDLINE | ID: mdl-28638894

ABSTRACT

INTRODUCTION: Less hygienic use of blood glucose monitoring equipment such as blood glucose meters, lancets, finger stick devices or other diabetes-care equipment such as syringes or insulin pens by self-administration often exposes the diabetic patient to Hepatitis B infection. This study evaluates hepatitis B vaccination among individuals with diabetes. METHODS: The study used data from the 2000-2013 National Health Interview Survey (NHIS). Vaccination rates among adult individuals with diabetes of various ethnic backgrounds was accessed and compared using chis-square tests. Multivariable logistic regression model was used to compare factors affecting hepatitis B vaccination among individuals with diabetes. RESULTS: The crude rate of diabetes in this population was 5.4%. The rate of vaccination among individuals with diabetes differed across racial groups (Asians 31.8% vs. blacks 30.7%; and whites 26.5%; p<0.01). After multivariate regression, the leading factors affecting hepatitis B vaccination included Age (40-60 years) (OR=0.51, 95% CI=0.47-0.57, p<0.01), lack of college education (OR=0.71,95% CI=0.64-0.79, p<0.01), foreign birth (OR=0.83, 95% CI=0.72-0.95, p<0.01), and Hispanic ethnicity (OR=0.88, 95% CI=0.78-1.00, P<0.05). CONCLUSION: Social and economic factors-education, insurance status, age, poverty level, and place of birth affect rates of vaccination among individuals with diabetes.

10.
Ethiop J Health Sci ; 25(2): 147-54, 2015 Apr.
Article in English | MEDLINE | ID: mdl-26124622

ABSTRACT

BACKGROUND: Hypothyroidism causes considerable morbidity. Low knowledge coupled with inadequate health literacy may lead to poor prevention and management. This study aimed to assess health information-seeking behavior and hypothyroid knowledge among South Indian hypothyroid patients. METHODS: This cross-sectional study was conducted in October 2013 in Saveetha Medical College, Chennai, India. Hundred clinically diagnosed hypothyroid patients ≥18 years were interviewed in a hospital using a 57-item questionnaire to gather information on their socio-demographics, self-reported disease history, hypothyroid-related knowledge, health information sources, health literacy and health information-seeking behavior. Hypothyroidism was assessed by free T3 and T4 levels. RESULTS: Mean age of participants was 38 years (SD=12) with median age of 39.5 years, majority of the participants being females (77%) and living in urban setting (52%). Mean free T3 level was 0.0137ng/dl (SD= 0.003) and mean free T4 was 0.7ng/dl (SD= 0.06). Ninety three percent of the participants received initial hypothyroidism education from their physicians at the time of diagnosis. Half of the participants had incorrect hypothyroidism-related knowledge; similar between both genders. Participants with inadequate health literacy had poor knowledge about the hypothyroidism. Hypothyroidism-related health information was sought almost exclusively from health professionals, predominantly regarding treatment, linked to their faith in qualified medical assistance. Economic status primarily determined healthcare-seeking behavior. Marital status, education level, annual household income and health literacy were significantly associated with knowledge. CONCLUSION: Participants having higher educational qualification, higher annual household income and adequate health literacy had considerable knowledge about hypothyroidism. Developing multi-factorial and tailored health education for patients with marginal or inadequate health literacy is needed. Exploring healthcare institutions as a medium for delivery of such education should be explored.


Subject(s)
Consumer Health Information , Health Knowledge, Attitudes, Practice , Hypothyroidism/psychology , Information Seeking Behavior , Adult , Aged , Cross-Sectional Studies , Educational Status , Female , Health Literacy , Hospitals , Humans , Hypothyroidism/blood , India , Male , Marital Status , Middle Aged , Patient Education as Topic , Socioeconomic Factors , Surveys and Questionnaires , Thyroid Hormones/blood , Young Adult
11.
Chronobiol Int ; 32(5): 650-6, 2015 Jun.
Article in English | MEDLINE | ID: mdl-26035482

ABSTRACT

Daily rhythmicity in the locomotor activity of laboratory animals has been studied in great detail for many decades, but the daily pattern of locomotor activity has not received as much attention in humans. We collected waist-worn accelerometer data from more than 2000 individuals from five countries differing in socioeconomic development and conducted a detailed analysis of human locomotor activity. Body mass index (BMI) was computed from height and weight. Individual activity records lasting 7 days were subjected to cosinor analysis to determine the parameters of the daily activity rhythm: mesor (mean level), amplitude (half the range of excursion), acrophase (time of the peak) and robustness (rhythm strength). The activity records of all individual participants exhibited statistically significant 24-h rhythmicity, with activity increasing noticeably a few hours after sunrise and dropping off around the time of sunset, with a peak at 1:42 pm on average. The acrophase of the daily rhythm was comparable in men and women in each country but varied by as much as 3 h from country to country. Quantification of the socioeconomic stages of the five countries yielded suggestive evidence that more developed countries have more obese residents, who are less active, and who are active later in the day than residents from less developed countries. These results provide a detailed characterization of the daily activity pattern of individual human beings and reveal similarities and differences among people from five countries differing in socioeconomic development.


Subject(s)
Actigraphy , Activities of Daily Living , Behavior/physiology , Circadian Rhythm/physiology , Motor Activity/physiology , Socioeconomic Factors , Actigraphy/methods , Adult , Body Weight/physiology , Female , Humans , Male , Middle Aged
12.
Spectrochim Acta A Mol Biomol Spectrosc ; 141: 104-12, 2015 Apr 15.
Article in English | MEDLINE | ID: mdl-25677530

ABSTRACT

Thiophene derivatives have been focused in the past decades due to their remarkable biological and pharmacological activities. In connection with that the conformational stability, spectroscopic characterization, molecular (inter- and intra-) interactions, and molecular docking studies on thiophene-2-carboxylicacid have been performed in this work by experimental FT-IR and theoretical quantum chemical computations. Experimentally recorded FT-IR spectrum in the region 4000-400 cm(-1) has been compared with the scaled theoretical spectrum and the spectral peaks have been assigned on the basis of potential energy distribution results obtained from MOLVIB program package. The conformational stability of monomer and dimer conformers has been examined. The presence of inter- and intramolecular interactions in the monomer and dimer conformers have been explained by natural bond orbital analysis. The UV-Vis spectra of the sample in different solvents have been simulated and solvent effects were predicted by polarisable continuum model with TD-DFT/B3LYP/6-31+G(d,p) method. To test the biological activity of the sample, molecular docking (ligand-protein) simulations have been performed using SWISSDOCK web server. The full fitness (FF) score and binding affinity values revealed that thiophene-2-carboxylicacid can act as potential inhibitor against inflammation.


Subject(s)
Molecular Docking Simulation , Thiophenes/chemistry , Carboxylic Acids , Dimerization , Hydrogen Bonding , Lewis Acids/chemistry , Lewis Bases/chemistry , Quantum Theory , Solvents , Spectrophotometry, Ultraviolet , Spectroscopy, Fourier Transform Infrared , Spectrum Analysis, Raman , Thermodynamics , Vibration
13.
Nat Prod Res ; 29(18): 1766-9, 2015.
Article in English | MEDLINE | ID: mdl-25571920

ABSTRACT

Euphorbia hirta (L.) plant is traditionally used in Malaysia for the treatment of gastrointestinal, bronchial and respiratory ailments caused by nosocomial infectious agents. Bioactivity-guided fractionation of the methanol extract of the aerial parts of E. hirta and analysis using high-performance liquid chromatography have led to the isolation of two antibacterial compounds. These compounds were identified as caffeic acid (CA) and (-)-epicatechin 3-gallate (ECG) based on spectroscopic analyses and comparison with previously published data. Using broth microdilution method, both ECG and CA had demonstrated significant minimum inhibitory concentration of 15.6 and 31.3 µg/mL respectively, against Pseudomonas aeruginosa. Time-kill assessment of ECG and CA displayed bactericidal effect on P. aeruginosa cells.


Subject(s)
Anti-Bacterial Agents/pharmacology , Caffeic Acids/pharmacology , Catechin/analogs & derivatives , Euphorbia/chemistry , Plant Extracts/chemistry , Pseudomonas aeruginosa/drug effects , Anti-Bacterial Agents/isolation & purification , Caffeic Acids/isolation & purification , Catechin/isolation & purification , Catechin/pharmacology , Chemical Fractionation , Chromatography, High Pressure Liquid , Microbial Sensitivity Tests , Plant Components, Aerial/chemistry
14.
Adv Pharmacol Sci ; 2014: 532969, 2014.
Article in English | MEDLINE | ID: mdl-24790596

ABSTRACT

Several experimental and clinical reports indicated the oxidative stress-mediated adverse changes in vital organs of human and animal in fluoride (F) toxicity. Therefore, the present study was undertaken to evaluate the therapeutic effect of buffalo (Bubalus bubalis) epiphyseal (pineal) proteins (BEP) and melatonin (MEL) against F-induced oxidative stress in heart, liver, and kidney of experimental adult female rats. To accomplish this experimental objective, twenty-four adult female Wistar rats (123-143 g body weights) were divided into four groups, namely, control, F, F + BEP, and F + MEL and were administered sodium fluoride (NaF, 150 ppm elemental F in drinking water), MEL (10 mg/kg BW, i.p.), and BEP (100 µg/kg BW, i.p.) for 28 days. There were significantly (P < 0.05) high levels of lipid peroxidation and catalase and low levels of reduced glutathione, superoxide dismutase, glutathione reductase, and glutathione peroxidase in cardiac, hepatic, and renal tissues of F-treated rats. Administration of BEP and MEL in F-treated rats, however, significantly (P < 0.05) attenuated these adverse changes in all the target components of antioxidant defense system of cardiac, hepatic, and renal tissues. The present data suggest that F can induce oxidative stress in liver, heart, and kidney of female rats which may be a mechanism in F toxicity and these adverse effects can be ameliorated by buffalo (Bubalus bubalis) epiphyseal proteins and melatonin by upregulation of antioxidant defense system of heart, liver, and kidney of rats.

15.
Ann Maxillofac Surg ; 4(2): 189-92, 2014.
Article in English | MEDLINE | ID: mdl-25593871

ABSTRACT

Osteoradionecrosis (ORN) is a noninfectious, necrotic condition of the bone occurring as a complication of radiotherapy. Most cases occur following trauma or surgical manipulation of the irradiated site. Mandible is the most common bone to be affected following head and neck irradiation. The aim was to develop a successful therapeutic approach for ORN. A spectrum of treatment modalities is practiced for ORN with variable success rate that includes simple irrigation of the affected bone to the partial or complete resection of the jaw bone. In this paper, we present two cases which had successful therapeutic approach for ORN of mandible with autologous bone marrow concentrate stem cells and allogeneic dental pulp stem cells (DPSC) with platelet rich plasma (PRP) following failure of conventional methods. Autologous bone marrow aspirate concentrate (BMAC) was injected around the socket and into the periosteum for one case, and DPSC were mixed with tricalcium phosphate and inserted at the site of the defect in one case. The patient treated with BMAC remained asymptomatic and complete bone remodeling was noticed after 1 year. The extraoral sinus was excised, and healing was uneventful without recurrence in the patient treated with allogeneic DPSC and PRP. Periodic panoramic radiographs revealed an appreciable bone formation from the 2(nd) month onward. We have successfully treated two cases of ORN with BMAC and DPSC, respectively.

16.
Oncogenesis ; 2: e69, 2013 Sep 09.
Article in English | MEDLINE | ID: mdl-24018644

ABSTRACT

Centrosomal kinase Nek2 is overexpressed in different cancers, yet how it contributes toward tumorigenesis remains poorly understood. dNek2 overexpression in a Drosophila melanogaster model led to upregulation of Drosophila Wnt ortholog wingless (Wg), and alteration of cell migration markers-Rho1, Rac1 and E-cadherin (Ecad)-resulting in changes in cell shape and tissue morphogenesis. dNek2 overexpression cooperated with receptor tyrosine kinase and mitogen-activated protein kinase signaling to upregulate activated Akt, Diap1, Mmp1 and Wg protein to promote local invasion, distant seeding and metastasis. In tumor cell injection assays, dNek2 cooperated with Ras and Src signaling to promote aggressive colonization of tumors into different adult fly tissues. Inhibition of the PI3K pathway suppressed the cooperation of dNek2 with other growth pathways. Consistent with our fly studies, overexpression of human Nek2 in A549 lung adenocarcinoma and HEK293T cells led to activation of the Akt pathway and increase in ß-catenin protein levels. Our computational approach identified a class of Nek2-inhibitory compounds and a novel drug-like pharmacophore that reversed the Nek2 overexpression phenotypes in flies and human cells. Our finding posits a novel role for Nek2 in promoting metastasis in addition to its currently defined role in promoting chromosomal instability. It provides a rationale for the selective advantage of centrosome amplification in cancer.

17.
Acta Crystallogr Sect E Struct Rep Online ; 69(Pt 5): o706-7, 2013 May 01.
Article in English | MEDLINE | ID: mdl-23723860

ABSTRACT

In the title compound, C30H28Cl3NO5S, the pyrrolidine ring adopts an envelope conformation (with the N atom as the flap) and the thia-zine ring is in a distorted chair conformation. The mol-ecular structure shows three intra-molecular C-H⋯O inter-actions leading to self-associated ring S(6) and two S(7) motifs. In the crystal, the molecules are linked by C-H⋯O and C-H⋯Cl inter-actions. Two R 2 (2)(10) and one R 2 (2)(16) centrosymmetrically related ring motifs are observed in the unit cell and they are connected through C(6) and C(11) chain motifs extending along the b and c axes, respectively.

18.
Article in English | MEDLINE | ID: mdl-23714184

ABSTRACT

In this work, the spectroscopic characterization of 2,4,6-tris(dimethylaminomethyl) phenol; a novel promoter factor for DNA has been studied primarily. The FT-IR (4000-400 cm(-1)) and FT-Raman (3500-100 cm(-1)) spectra have been recorded on the solid phase of the title molecule. The spectroscopic signature of the title molecule has been found by comparing experimental FT-IR, FT-Raman spectra with the theoretical IR and Raman spectra of the stable isomer geometry at density functional theory (DFT) method with 6-311++G(d,p) basis set. Further, the vibrational assignments were performed on the basis of potential energy distribution (PED). The natural atomic orbital and natural population analysis performed in this study ensures us to know about the delocalization of charge and electron density of atoms within the molecule. Analysis of natural bond orbitals (NBOs) and HOMO-LUMO energy gap of the compound provides information about its chemical stability and intramolecular charge transfer properties. In addition, the reacting electrophilic and nucleophilic sites of the molecule were predicted with the help of molecular electrostatic potential (MEP) surface analysis. Moreover, the intensity of molecular vibrations at different temperatures were examined by applying thermo-chemical analysis. To investigate the solvent effect, the polarizable continuum model was used and the allowed transitions between various HOMO and LUMO levels were found.


Subject(s)
Models, Molecular , Phenols/chemistry , Quantum Theory , Spectrum Analysis, Raman , Computer Simulation , Isomerism , Molecular Conformation , Rotation , Solvents/chemistry , Spectrophotometry, Ultraviolet , Spectroscopy, Fourier Transform Infrared , Static Electricity , Thermodynamics , Vibration
19.
Acta Crystallogr C ; 69(Pt 4): 412-5, 2013 Apr.
Article in English | MEDLINE | ID: mdl-23579718

ABSTRACT

The two new isomorphous structures [3-methyl-4-(4-methylphenyl)-1-phenyl-6-trifluoromethyl-1H-pyrazolo[3,4-b]pyridin-5-yl](thiophen-2-yl)methanone, C26H18F3N3OS, (I), and [4-(4-chlorophenyl)-3-methyl-1-phenyl-6-trifluoromethyl-1H-pyrazolo[3,4-b]pyridin-5-yl](thiophen-2-yl)methanone, C25H15ClF3N3OS, (II), are shown to obey the chlorine-methyl exchange rule. Both structures show extensive disorder, treatment of which greatly improves the quality of the description of the structures. In addition, it is worth noting that the presence of extensive disorder may make it difficult to detect the isomorphism automatically during data-mining procedures (such as searches of the Cambridge Structural Database).

20.
Article in English | MEDLINE | ID: mdl-23416911

ABSTRACT

In this work, the vibrational characteristics of 2-chloro-5-(trifluoromethyl) aniline have been investigated and both the experimental and theoretical vibrational data indicate the presence of various functional groups within the title molecule. The influence of chlorine substituent on the vibrational wavenumbers of a molecule in comparison with aniline and trifluoromethyl aniline has been discussed in detail. The density functional theoretical (DFT) computations were performed at the B3LYP/6-31++G(3df,3pd)/6-31G(3df,3pd) levels to derive the optimized geometry, vibrational wavenumbers with IR and Raman intensities. Furthermore, the molecular orbital calculations such as; natural bond orbitals (NBOs) and HOMO-LUMO energy gap and mapped molecular electrostatic potential (MEP) surfaces were also performed with the same level of DFT. The temperature dependence thermodynamic parameters of a molecule were illustrated on the basis of their correlation graphs. The detailed interpretation of the vibrational spectra has been carried out with the aid of potential energy distribution (PED) results obtained from MOLVIB program. The delocalization of electron density in various constituents of the molecule has been discussed with the aid of NBO and HOMO-LUMO energy gap analysis.


Subject(s)
Aniline Compounds/chemistry , Models, Molecular , Quantum Theory , Spectroscopy, Fourier Transform Infrared , Spectrum Analysis, Raman , Thermodynamics
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