Use of vibrational spectroscopy to study 1,3-dimethyl-5-nitrobenzene: A combined theoretical and experimental approach

The FTIR and FT-Raman spectra of 1,3-dimethyl-5-nitrobenzene (DMNB) have been recorded in the range 4000‒400 cm−1 and 3500‒100 cm−1, respectively. The molecular structures, fundamental vibrational frequencies and intensity of the vibrational bands have been investigated and interpreted theoretically with the use of structural optimizations and normal coordinate force field calculations based on density functional theory (DFT) with 6-31G(d,p) basis set. The vibrational assignments have been made from potential energy distribution (PED). The theoretically simulated vibrational spectra of the molecule show excellent agreement with the experimental spectra. The hyper conjugative interaction energy (E(2)) and electron densities of donor (i) and acceptor (j) bonds have been calculated using NBO analysis. The electronic transition has been studied using UV-Visible analysis of the title molecule with B3LYP/6-31G(d,p) level of theory. The microscopic non-linear optical (NLO) behaviour of the title compound has also been calculated. In addition, the 1H and 13C NMR chemical shifts values of DMNB in the ground state for B3LYP/6-31G(d,p) method have also been calculated using gauge independent atomic orbital (GIAO) method

Spectroscopic characterization and natural bond orbital analysis of 2-(trifluoromethyl) phenylacetonitrile based on DFT calculations

The experimental Fourier transform infrared (FT-IR) and Fourier transform Raman (FT-Raman) spectra of 2-(trifluoromethyl)phenylacetonitrile (2TFMP) have been recorded in the spectral region 4000‒400 cm−1 and 3500‒100 cm−1, respectively. Also the title molecule has been characterized by 13C NMR and 1H NMR spectroscopes. The geometry optimization and frequency calculations have been performed at B3LYP/6-311+G (d,p) level.  A detailed interpretation of FT-IR and FT-Raman spectra aided by the potential energy distributions (PEDs) for the calculated frequencies has been reported. Results of this study showed that there is a good correlation between the experimental and computational results. The HOMO-LUMO energy gap explains the charge transfer interactions in the molecule. NBO (natural bond orbital) computations have been utilized to evaluate the stabilities which occur from charge delocalization and inter-molecular interactions have been studied using DFT calculation

Antimicrobial Activity of Mushrooms against Skin Infection Causing Pathogens

Mushrooms are nutritionally functional food and a source of physiologically beneficial and nontoxic medicines for various diseased conditions. In the present study antimicrobial properties of crude extracts of three commercial edible mushrooms (Agaricus bisporus (J.E.Lange) Imbach , Pleurotus florida (Mont.) and Calocybe indica (P&A) were tested against bacteria and fungi that cause local dermatitis by disc diffusion method. Highest anti-microbial activity was obtained from petroleum ether extract of Agaricus bisporus, with the zone of inhibition 17mm (Streptococus pyogenes), 15mm (Staphylococus aureus), 14mm (Pseudomonas aeuroginosa) and 13mm (Candida albicans) from 100µg/ml concentration of mushroom extracts respectively, while minimal zone was obtained from the petroleum ether extract of Pleurotus florida and very least inhibition was observed in Calocybe indica. From the results it is inferred that crude extracts of commercially available mushrooms namely Agaricus bisporus and Pleurotus florida can be used to treat pathogenic microbes that cause skin irritations, bristles and acnes. This study gives scope for the investigations on active constituents of mushrooms for better understanding of the healing mechanism

Automated Teller Machine (ATM)- A “Pathogen City” – A surveillance Report from Locations in and around Madurai City, Tamil Nadu, India

ATM is used by millions of people in a day. It is meant to be a public utility device.Hence the microorganism’s plays a major role in accommodating the safer place, ATM.Hence to this account an elaborate survey was taken for complete assessment of microbiology in and around Madurai city. Swabs were collected from each ATM screen, buttons, floor, user’s hand, exposure of plates and also extended the work in relation with microorganisms prevalent in ladies toilet the samples collected from ATM were plated in nutrient agar plates. The results showed the presence of increased bacterial count subsequently, most pathogens on characterization extended revealed the genus of the particular organism E-coli, Pseudomonas, Staphylococcus aures, Klebsiella, Micrococcus, Salmonella, Serratia and fungal species included Aspergillus sp, Mucor sp and Fusarium. Antibiogram study of bacteria also provides us information about the antibiotic resistance pattern of the bacterial isolates.

A Critical Review on Breast Cancer Literature: Screening, Awareness and Preventive Measures

Breast cancer has become the most common cancer diagnosed in women. This paper reviews key literature on breast cancer covering various aspects including breast cancer and self-examination, awareness level of breast cancer among women, psychological stress of breast cancer patients, causes of breast cancer and preventive measures for breast cancer. This paper sheds light to urban and young women that self-screening is one of the important yardsticks to prevent late diagnosis of breast cancer and after-math of breast cancer treatment. DOI: 10.5901/mjss.2015.v6n4s3p25

Marine biotoxins and its detection

The incidences of intoxication due to the consumption of marine foods have been increasing in recent years. This is due to the presence of biotoxins in foods of marine origin. The biotoxins will be accumulated in the marine foods due to the consumption of toxic biota of marine origin. When this contaminated food is taken by the humans or animals, those toxins will be transferred to them causing intoxication and lethality. Among these intoxications, most of them are caused by the harmful algal blooms (HAB). In order to avoid the harmful effects from marine biotoxins, it is necessary to have the proper knowledge. In this manuscript, the different types of biotoxins, source of intoxication, characteristics of toxins, detection and control measures are discussed in detail. Key words: Harmful algal blooms, harmful algal blooms (HAB), ciguatara fish poisoning (CFP), paralytic shellfish poisoning (PSP), diarrhetic shellfish poisoning (DSP) blooming, detection

NANOPARTICLE FORMULATION OF BIOFLAVONOIDS FOR ENHANCED ANTI-CANCER ACTIVITY

Among the natural sources, plant origin drugs constitute around 25% which includes various secondary metabolites such as bioflavonoids, alkaloids, terpenes, saponins, glucosides, and lignans. The bioflavonoids belonging to the polyphenol group shows many beneficial effects like hepatoprotective, antioxidant, antibacterial, anticancer, anti-inflammatory and antiviral. The main objective of this article is to collectively present the research data published worldwide about the anticancer activity of bioflavonoids by loading them in novel formulations. Thus, the present review explored the novel formulations of the bioflavonoids with improved pharmacokinetic properties along with the enhanced anticancer activity. The major drawback with bioflavonoids is its poor solubility and bioavailability, which restricts the usage of bioflavonoids in the treatment of cancer in the market worldwide. Novel drug delivery system seems to possess many benefits like site-specific drug delivery along with minimal side effects and improves pharmaceutical and therapeutic properties of drugs compared to a conventional dosage form of bioflavonoids. The scope for improvement of anticancer activity of bioflavonoids by incorporating in novel pharmaceutical formulations like nanoparticles is very high, and it has to be considered as a potential area of research

Copepod Abundance and Diversity from Offshore Region of Tuticorin, South East Coast of India

A detailed study had been carried out on species abundance, biomass and composition of copepod in four different offshore stations namely, Station I: Vembar, II: Keelavaipar, III: Punnaikayal and IV: Thiruchendhur in Gulf of Mannar region from October 2011 to April 2012. A total of 56 copepod species belongs to 20 families under 4 orders have been encountered during the period. The percentage composition of different groups of copepod species was composed of Calanoida (35 numbers) 62.5%, Cyclopoida (4 numbers) 7.14%, Harpacticoida (8 numbers) 14.3% and Poecilostomatoida (9 numbers) 16.1%. The percentage of biomass composition of different groups of copepods during the study was in the order of Calanoida 38.99%, Harpacticoida 32.56%, Cyclopoida 15.22% and Poecilostomatoida 13.23%. In the case of species composition, Euterpina acutifrons (28.61%) was the most abundant species followed by Acrocalanus gracilis (17.68%), Corycaeus crassiusculus (12.33%), Oithona brevicornis (12.03%) and Temora turbinata (4.25%) were the other dominant species in observation. The copepod density in different stations were in the range of 8600–39900, 3900–64600, 3800–24800 and 5000–22500 numbers m-3 at station I, II, II and IV respectively. The lowest biomass of copepod was observed at station III and highest biomass was found at station II. The copepod species richness ranged from 0.48 to 2.72 and species diversity was in the range of 0.87 to 1.98 in the study areas. Species evenness was varied from 0.24 – 0.51 during the observation period

Automated Teller Machine (ATM)- a Pathogen City a Surveillance Report From Locations in and Around Madurai City, Tamil Nadu, India

ATM is used by millions of people in a day. It is meant to be a public utility device. Hence the microorganisms plays a major role in accommodating the safer place, ATM. Hence to this account an elaborate survey was taken for complete assessment of microbiology in and around Madurai city. Swabs were collected from each ATM screen, buttons, floor, users hand, exposure of plates and also extended the work in relation with microorganisms prevalent in ladies toilet the samples collected from ATM were plated in nutrient agar plates. The results showed the presence of increased bacterial count subsequently, most pathogens on characterization extended revealed the genus of the particular organism E-coli, Pseudomonas, Staphylococcus aures, Klebsiella, Micrococcus, Salmonella, Serratia and fungal species included Aspergillus sp, Mucor sp and Fusarium. Antibiogram study of bacteria also provides us information about the antibiotic resistance pattern of the bacterial isolates