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

DOCKING AGAINST NOSOCOMIAL INFECTION-STAPHYLOCOCCUS EPIDERMIDIS

Objective: Nosocomial infections are acquired by immuno-compromised patients in hospitals which seem to be the serious health problem in recent times. Staphylococcus epidermidis, the commensal bacterium inhabiting human skin emerges as the most common opportunistic nosocomial pathogen due to its ability to form biofilms on medical devices. Biofilm acts as a mask against attacks from an immune system which leads in difficulty to eradicate. Several research works have been going on to find out the effective drug against hospital acquired infections since these pathogens are resistant to several antibiotics like methicillin, penicillin and amoxicillin. Using docking tools, an attempt has been made to find out the most potential drug against the nosocomial pathogen - Staphylococcus epidermidis. Methods: Using mcule online docking server, several drugs like linezolid, ceftaroline, rastomycin, vancomycin, nitrofurantoin, trimethoprim sulfamethoxazole, allicin and gallic acid were selected to dock against epidermin decarboxylase (Staphylococcus epidermidis). Results: Ceftaroline showed the lowest docking energy of -10.2 Kcal/mol against the target protein of Staphylococcus epidermidis (Table 1 and Figure 1) followed by Linezolid, Allcin and Rastomycin. Conclusion: By comparing the docking scores against the selected target, ceftaroline could be suggested as potential drug against coagulase negative Staphylococcus epidermidis infection

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

HYPOGLYCAEMIC EFFECT OF SYZYGIUM CARYOPHYLLATUM (L.) ALSTON ON ALLOXAN INDUCED DIABETIC ALBINO MICE

Objective: The primary objective of this study was to determine the hypoglycaemic activity of S. caryophyllatum in alloxan induced diabetic mice.Methods: Alloxan was administered as a single dose (60mg/kg, b. wt) to induce diabetes. Methanol extracts from S. caryophyllatum (250mg/kg body weight/day) was administered for 14 days to alloxan induced diabetic mice and the body weight changes and fasting blood sugar levels were monitored on 0, 7th and 14th day. Glycosylated haemoglobin levels also estimated. Result: The results suggest that the administration of S. caryophyllatum have hypoglycaemic activity in alloxan induced diabetic mice and their effect was equivalent to that of reference drug Glibenclamide. Conclusions: The results suggested that the methanol extract of S. caryophyllatum  possess anti-diabetic effect on Alloxan induced diabetic mice and it can be recommended for the prevention of diabetes mellitus.Keywords: Alloxan monohydrate, Glibenclamide, Glycosylated haemoglobi

TRADITIONAL ECOLOGICAL KNOWLEDGE (TEK) AND ITS IMPORTANCE IN SOUTH INDIA: PERSPECIVE FROM LOCAL COMMUNITIES

The study throws light on the challenges and complexities in the protection and promotion of Traditional Ecological Knowledge (TEK) in a semi-arid tropical forest area of South India. The community perception was used to examine the TEK patterns, drivers of change, and the components and interrelations of human well-being. Appropriate data was collected through semi-structured, open-ended questionnaire method and focus group discussions in eight villages. The study revealed that the TEK is playing a vital role in the livelihoods of local people in the study area. Regrettably, the present trend of drivers such as modernization, policy interventions, threat from invasive species, migration and occupation change, had a greater impact on TEK and pertinent traditional practices than ever before. An evaluation of the connections between TEK and components of human well-being showed that both the change in TEK and the drivers of change, affects six basic needs of human well-being of the local communities. The study has developed a conceptual framework, which will help to detect and minimize the drivers of change in TEK. The study outcome also helps policy makers and forest functionaries to manage the forest in sustainable manner by incorporating TE

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

Molecular docking study of ferulic acid

The main purpose of this study is the molecular docking of Ferulic acid with various enzymes such as 2PRG, 6COX, 1HD2, 2HCK, 2IOK, 2Y6W, 2YXJ, 4IEH, 5FDO, 3MWD, 3QNT. A molecular docking study was carried out by AutoDock 4. The results of the molecular docking study revealed that ferulic acid binds to the different enzymes. The results show the high affinity of ferulic acid with 2PRG, 6COX, 1HD2, 2HCK, 2IOK, 2Y6W, 2YXJ, 4IEH, 5FDO, 3MWD, 3QNT. The binding energy of the ferulic acid was compared with the known Anti-diabetic, anti-inflammatory, anticancer, antioxidant, Anti-apoptotic and Antihyperlipidemic standard drugs that inhibits 2PRG, 6COX, 1HD2, 2HCK, 2IOK, 2Y6W, 2YXJ, 4IEH, 5FDO, 3MWD, 3QNT enzyme. This study has tremendous scope in the pharmaceutical industry and biology for designing novel formulations for inhibiting different enzymes responsible for various diseases

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

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.