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Background and Objectives: As root filled teeth often have insufficient coronal tooth structure, placement of a post is occasionally necessary to provide adequate retention for the core and final restoration. The aim of the present study was to investigate (i) the impact of post fit (form-congruence) and (ii) the influence of post length on the fracture resistance of severely damaged root filled extracted teeth., Materials and Methods: Forty single-rooted human teeth were root filled and divided into four groups (n = 10 per group). Post spaces were prepared with a depth of 6 mm (groups 1, 3) and 3 mm (groups 2, 4). Form-congruence with a maximal fit of the post within the root canal space was obtained in groups 1 and 2, whereas there was no form-congruence in groups 3 and 4. In all groups, glass fiber reinforced composite (FRC) posts were adhesively cemented and direct composite crown buildups were fabricated without a ferrule. Specimens were subjected to thermocycling and cyclic loading followed by application of static load until failure. Loads-to-failure [in N] were compared among the groups., Results: Post fit did not have a significant influence on fracture resistance, irrespective of the post length. Both groups with post insertion depths of 6 mm resulted in significantly higher mean failure loads (group 1: 274.27 N; group 3: 277.16 N) than the groups with post space preparation of 3 mm (group 2: 250.40 N; group 4: 255.48 N)., Interpretation and Conclusion: Within the limitations of this study, the fracture resistance of teeth restored with FRC posts and direct resin composite crowns without ferrules was not influenced by post fit within the root canal. These results imply that excessive post space preparation aimed at producing an optimal circumferential post fit is not required to improve fracture resistance of roots.

We report on 2 patients with congenital insensitivity to pain and anhydrosis. The first one was a 7-month-old boy who presented with non-traumatic, haematogenous septic dislocation of the right elbow with physeal separation of the distal humerus. The second one was a 3-year-old girl suspected to have Job syndrome with an altered immunological profile.

Over expression of T-lymphokine-activated killer cell-originated protein kinase (TOPK) has been associated with leukemia, myeloma tumors and various other cancers. The function and regulatory mechanism of TOPK in tumor cells remains unclear. Structural studies that could reveal the regulatory mechanism have been a challenge because of the unavailabity of TOPK's crystal structure. Hence, in this study, the 3D structure of TOPK protein has been constructed by using multiple templates. The quality and reliability of the generated model was checked and the molecular dynamics method was utilized to refine the model. APBS method was employed to know the electrostatic potential surface of the modeled protein and it was found that the optimum pH for protein stability is 3.4 which will further help in mechanistic hypothesis of TOPK protein. Active site of TOPK was identified from available literature and HTVS was employed to identify the lead molecules. The expected binding modes of protein-ligand complexes were reproduced in the MD simulation which indicates that the complex is relatively stable. The pharmacokinetic properties of the lead molecules are also under acceptable range. TOPK act as a substrate for CDK1 and the protein-protein docking and dynamics studies were carried out to analyze the effect of Thr9Ala mutation of TOPK in the two protein complex formation. It shows that the wild type complex is more stable when compared with the mutant type. Such structural information at atomic level not only exhibits the action modes of TOPK inhibitors but also furnishes a novel starting point for structure based drug design of TOPK inhibitors.

Background: The aim of the study was to evaluate the incidence of medication error and to categorize medication error in the general medicine department of a tertiary hospital. Thus, the study aims to promote safety in medication use and ensure quality in the healthcare service by effective utilization of a clinical pharmacist. The study objective was to detect and categorize medication errors, to ensure rational drug use in the hospital, to make recommendations for doctors, nurses, and patients to promote safe use of medications., Methods: The study was conducted in inpatients in the general medicine department of a 350-bed multispecialty tertiary care referral hospital located in South India. It is a prospective observational study where data were collected using a data collection form which included patient demographic details, drug details, and criteria for identifying errors, its categorization, and the details of drugs involved in errors. Complete details of patients and medications were recorded through a review of medication charts, reviewing prescriptions, visiting nursing stations and the pharmacy, and personal interviews with patients and bystanders. Collected details were then evaluated to detect the prescribing, administration, dispensing error and drug interactions and were then recorded, suggesting necessary steps to prevent recurrence of reported medication errors., Results: The study was conducted in 311 patients, where 168 were males (54%) and 143 were females (46%). Out of 311 cases, 36 cases (11.57%) had at least one error. The total number of errors found was 67, among which administration errors (28.35%) were the most frequently occurring types of errors, which was followed by prescribing errors (22.38%), dispensing errors (8.9%) and drug interaction, patient errors and other types of errors collectively contributed to the remaining portion. A total of 2742 medications were prescribed to 106 patients and the average number of medications per patient was found to be 8.8. The involvement of a particular medication class to the medication errors showed that the antimicrobial agents were contributing a maximum of (26.8%), which was followed by cardiovascular agents (20.8%). In third place were nonsteroidal anti-inflammatory drugs (11.9%) followed very closely by central nervous system drugs and gastrointestinal drugs (7.4%). The total percentage of drug interaction was 40.29%. Most interactions were of moderate type belonging to category C of medication errors., Conclusions: The study helps to assess the incidence of medication error and to categorize medication error. In the general medicine department, the majority of patients were geriatrics who are more prone to errors, thus guidelines for safe use of medications in geriatrics should be strictly implemented to prevent medication errors. Antimicrobials are the major class of drugs involved in medication errors, thus this study recommends strict implementations of antibiotic policy in the hospital.

In the present study, siderophore produced by the marine yeast Aureobasidium pullulans was characterized as hydroxamate by chemical and bioassays. The hydroxamate assignment was supported by the appearance of peaks at 1,647.21-1,625.99 cm(-1) and at 1,435.04 cm(-1) in the infrared spectrum. The purified siderophore exhibited specific growth-promoting activity under iron-limited conditions for siderophore auxotrophic probiotic bacteria. Cross-utilization of siderophore indicates a symbiotic relationship between the yeast A. pullulans and the selected probiotic bacterial strains. Statistical optimization of medium components for improved siderophore production in A. pullulans was depicted by response surface methodology. The shift in UV-Vis spectroscopy indicates the photoreactive property and subsequent oxidative cleavage of purified siderophore on exposure to sunlight.

Radiolunate coalition is a very rare entity and was never reported before. we herein describe a case of congenital non-syndromic radiolunate coalition in a 30 year old male with a brief review of literature. we have also suggested a modification to Minaar's classification for carpal coalition.

Pseudomonas putida (CMMB2) was isolated from open ocean water of Gulf of Mannar. The isolate was identified based on 16S rRNA gene sequencing and phylogenetic analysis. Chrome azurol sulphonate assay confirms siderophore production by the isolate. Nature of siderophore produced by the isolate was found to be of mixed type. Siderophore production was found to be inversely proportional to iron concentration of the medium. Maximum siderophore production was observed with MM9 medium. Siderophore production was found to be influenced by different carbon, nitrogen and amino acid sources. Optimization of MM9 medium nutrient composition by response surface methodology (RSM) enhances siderophore production. Application of RSM is one of the strategic attempts in cost effective siderophore production process. Presence of aromatic ring in the siderophore with (C-O) and (C=C) stretching was ascertained by FTIR spectral analysis. Mass spectral analysis revealed the presence of chromophore in the pyoverdine siderophore. Cell free supernatant and purified siderophore was found to inhibit the growth of bacterial and fungal pathogens.

Conducting polymer/inorganic hybrid composites have large surface areas, which makes the adsorbent properties of the polymer composites as good the constituents. Polyaniline/montmorilonite (PANi-MMT) and polypyrrole/montmorillonite (PPy-MMT) composites were prepared, characterized (Fourier transform infrared, scanning electron microscopy, energy dispersive spectroscopy and X-ray diffraction patterns) and were employed as adsorbents for the removal of fluoride ions from aqueous solution by the batch sorption method. The spectral studies of the adsorbents before and after the adsorption are recorded to get better insight into the mechanism of the adsorption process. The results indicated that the removal of fluoride ions from water by these composites occurs via the combined effect of both the constituents, that is, through a physico-chemical mechanism. The amount of fluoride ion adsorbed by PANi-MMT and PPy-MMT at 30 degrees C is observed to be 2.3 and 5.1 mg g(-1), respectively, when compared to 0.77 and 2.66 mg g(-1), respectively, for the polymers alone. The Langmuir, Freundlich and Dubinin-Radushkevich isotherms were used to describe the adsorption equilibrium.

Yellow fever virus (YFV) is caused by single stranded positive RNA virus called Flavivirus. Till now no specific antiviral agents are available for the treatment of YFV, and despite a commercial YFV vaccine, there are still approximately 30,000 deaths worldwide each year and cases have been increasing in the last 20 years. Here, the effects of adenosine analogues and commercially available adenosine derivative drugs on NS5 methyltransferase of YFV have been performed by the comparative docking study. Based on the docking score, the glide energy and the number of interactions of the adenosine analogues with the Pubchem ID 13792 and 1077 showed the better scoring function than the best ranked commercially available adenosine analogue derived antiviral drug Cc3ado. From the docking result it reveals that these adenosine analogues can bind to the active site of NS5 methyltransferase protein and inhibit the viral replication.

The mechanisms behind certain co-morbid conditions associated with chronic HIV disease still remain elusive. HIV-associated peripheral neuropathy is one among those rarely studied manifestations in HIV-1 infection. Numerous underlying factors associated with peripheral neuropathy have been described in HIV disease. Herein, we hypothesized certain heretofore undescribed potential mechanisms that lead to HIV associated neuropathy. Being a multifactoral manifestation, HIV-associated neuropathy is presumed to have an association with physiological factors namely, adrenal inadequacy/steroid resistance and lipodystrophy-induced cushion-effect loss in peripheral nerves. Therefore, management of the adrenals with steroids at the time-point of high inflammatory burden thereby preventing lipodystrophy by selecting the optimum treatment regimen could markedly alleviate the severity of HIV-associated neuropathic manifestations., (Copyright © 2011 Elsevier Ltd. All rights reserved.)

Efficient storage and retrieval of chemical structures is one of the most important prerequisite for solving any computational-based problem in life sciences. Several resources including research publications, text books, and articles are available on chemical structure representation. Chemical substances that have same molecular formula but several structural formulae, conformations, and skeleton framework/scaffold/functional groups of the molecule convey various characteristics of the molecule. Today with the aid of sophisticated mathematical models and informatics tools, it is possible to design a molecule of interest with specified characteristics based on their applications in pharmaceuticals, agrochemicals, biotechnology, nanomaterials, petrochemicals, and polymers. This chapter discusses both traditional and current state of art representation of chemical structures and their applications in chemical information management, bioactivity- and toxicity-based predictive studies.

Crimean-Congo hemorrhagic fever virus (CCHFV), the fatal human pathogen is transmitted to humans by tick bite, or exposure to infected blood or tissues of infected livestock. The CCHFV genome consists of three RNA segments namely, S, M, and L. The unusual large viral L protein has an ovarian tumor (OTU) protease domain located in the N terminus. It is likely that the protein may be autoproteolytically cleaved to generate the active virus L polymerase with additional functions. Identification of the epitope regions of the virus is important for the diagnosis, phylogeny studies, and drug discovery. Early diagnosis and treatment of CCHF infection is critical to the survival of patients and the control of the disease. In this study, we undertook different in silico approaches using molecular docking and immunoinformatics tools to predict epitopes which can be helpful for vaccine designing. Small molecule ligands against OTU domain and protein-protein interaction between a viral and a host protein have been studied using docking tools.

The molecular title compound, [MnCl(2)(C(5)H(5)N)(2)(H(2)O)(2)], lies about an inversion centre. The Mn(II) atom is in an all-trans octa-hedral environment defined by two water mol-ecules, two chloride anions and two pyridine ligands. An inter-molecular hydrogen-bonding inter-action between a water mol-ecule and a chloride anion bonded to an adjacent Mn(II) atom generates an eight-membered ring. The crystal packing exhibits two inter-molecular π-π stacking inter-actions between the aromatic rings, with centroid-centroid distances of 3.485 (12) and 3.532 (12) Å.

Background: The study aimed to describe the current trends in the prescription pattern of antidiabetic drugs in outpatient departments and to assess different co-morbid conditions., Methods: This study was a cross-sectional survey of all prescriptions received from 200 outpatients attending different community pharmacies of Malappuram district. Prescriptions were collected by taking their image. Informed verbal consent was obtained from each patient and inquiries were made about their co-morbidities. The contents of the prescriptions were assessed on the basis of drugs used for diabetes and brand names were decoded to generic names using standard CIMS India and the internet., Results: Among 200 prescriptions, 95% were for type 2 diabetes mellitus and 5% for type 1 diabetes mellitus. Eighty percent were prescribed with oral hypoglycemic agents alone as mono or in combination therapy, 5% were with insulin alone and 15% with insulin and oral hypoglycemic drug combination. 77% had more than five medicines, in which many were multidrug combinations. No prescription contained generic drugs and 13% contained at least one vitamin supplement., Conclusions: The study concluded that the choice of antidiabetic drugs was only slightly changed compared to previous studies, except for newer sulfonyl ureas, thiazolidinediones and improved insulin preparations. Polypharmacy is a big problem, especially for elderly patients. This suggests the need for development of evidence-based guidelines for specific conditions by independent bodies. The study necessitates the need to develop and use a standardized ideal format for all prescriptions. Thereby we can, to an extent, reduce the chance of medication errors.

Janus kinase 2 (JAK2) plays a crucial role in the patho-mechanism of cardiovascular pathologies, myeloproliferative disorders and many other diseases. Thus, effective JAK2 kinase inhibitors may be of significant therapeutic importance. In this study, a pharmacophore mapping studies were undertaken for a series of phenylaminopyrimidines derivatives. A five point pharmacophore with two hydrogen bond donors (D), two hydrogen bond acceptors (A) and one aromatic ring (R) as pharmacophoric features were developed. The pharmacophore hypothesis yielded a statistically significant 3D-QSAR model, with a correlation coefficient of R²=0.970 for training set compounds. The model generated showed excellent predictive power, with a correlation coefficient of Q²=0.822. The external validation indicated that our QSAR models possessed high predictive powers with r²(0) value of 0.999 and r²(m) value of 0.637 respectively. The model was then employed as 3D search query to screen against public compound libraries (Asinex, TOSLab, Maybride and Binding database) in-order to identify a new scaffold. We have identified thirteen distinct drug-like molecules binding to the JAK2. Interestingly, some of the compounds show activity against JAK2 by PASS biological activity prediction. Hence, these molecules could be potential selective inhibitors of JAK2 that can be experimentally validated and their backbone structural scaffold could serve as building blocks in designing drug-like molecules for JAK2., (Copyright © 2011 Elsevier Inc. All rights reserved.)

Objective: To evaluate the acute toxicity and to investigate the effect of Premna corymbosa ethanolic extract (PCEE) at doses of 200 and 400 mg/kg body weight in acute and chronic models of inflammation in experimental animals., Methods: In the acute toxicity study, a single dose of PCEE of 2 000 mg/kg body weight, p.o. was administered and observed for 48 h. In acute models as egg albumin induced paw edema and chronic model as cotton pellet methods was followed., Results: In acute models, egg albumin induced paw edema PCEE significantly (P<0.01) inhibited the edema formation. In chronic model, cotton pellet induced granuloma formation in rats PCEE significantly (P<0.01) reduced the granuloma formation with percentage inhibition of 35.17% and 50.38 % respectively., Conclusions: The present study establishes the antiinflammatory activity of Premna corymbosa leaves., (Copyright © 2011 Hainan Medical College. Published by Elsevier B.V. All rights reserved.)

In the present study, 22 different bacteria were isolated from open ocean water from the Gulf of Mannar, India. Of the 22 isolates, 4 were identified as Vibrio spp. (VM1, VM2, VM3 and VM4) and found to produce siderophores (iron-binding chelators) under iron-limited conditions. Different media were found to have an influence on siderophore production. Maximum siderophore production was observed with VM1 isolate in MM9 salts medium at 48 h of incubation. The isolate was confirmed as Vibrio harveyi based on 16S rRNA gene sequencing and phylogenetic analysis. Fourier-transform infrared (FTIR) and (1)H nuclear magnetic resonance (NMR) spectra revealed the hydroxamate nature of the siderophore produced. Further characterization of the siderophore revealed it to be of dihydroxamate nature, forming hexadentate ligands with Fe(III) ions. A narrow shift in ultraviolet (UV)-Vis spectrum was observed on photolysis due to ligand oxidation. Growth-promotion bioassay with Aeromonas hydrophila, Staphylococcus aureus and E. coli confirmed the iron-scavenging property of the siderophore produced by Vibrio harveyi.

Premna corymbosa (Burm.f.) Rottl. & Willd. (Verbenaceae) is a small tree used in traditional medicine for rheumatic disorders and it is the one of the ingredient in many ayurvedic preparations available in the market for inflammatory disorder uses. The aim of this work was to evaluate the acute toxicity and anti-arthritic activity of P. corymbosa ethanolic extract (PCEE) in experimental animals. In the acute toxicity study, a single dose of PCEE, 2000 mg kg(-1) body weight p.o., was administered. The animals observed for 48 h showed no clinical signs, no mortality, and the extract was found to be safe. To evaluate the anti-arthritic activity of PCEE in Complete Freund's Adjuvant (CFA)-induced arthritis in rats were conducted. The results indicated that the long-term treatment significantly (p < .01) suppressed the development of chronic arthritis induced by CFA. This study established the anti-arthritic activity of P. corymbosa leaves.

The aim of this work was to evaluate the acute toxicity and antinociceptive activity of an ethanolic extract of Premna corymbosa in animal models. In the acute toxicity study, the ethanolic extract showed no clinical signs and mortality of the animals and was found to be safe. In the acetic acid-induced writhing model, the ethanolic extract at a dose of 200 or 400 mg kg(-1) body weight significantly (p < .01) inhibited the writhing response by 42.57% and 54.67%, respectively. In the hot plate test, the extract produced a significant (p < .01) increase in latency with 34.50% and 51.08% of protection in a dose-related manner. This study has established the analgesic properties of P. corymbosa (Burm.f.) Rottl. and Willd. The beta-sitosterol or luteolin present in the ethanolic extract may contribute the antinociceptive activity of P. corymbosa.

Conducting polypyrrole was found to possess potential efficiency to remove fluoride ions from aqueous solutions. The amount of fluoride ions removed per unit mass of the adsorbent, at 30 degrees C from 10 mg/L fluoride ion solution, was estimated to be 6.37 mg/g. Batch sorption studies have been carried out to determine the effect of initial concentration of the sorbate, agitation time, adsorbent dose, pH, co-ions and temperature on the removal of fluoride by polypyrrole. The sorptive removal was found to be strongly pH and temperature dependent. The experimental data fitted well to the Freundlich and Dubinin-Radushkevick (D-R) isotherms. Thermodynamic parameters such as DeltaH(0), DeltaS(0) and DeltaG(0) were calculated indicating that the adsorption process was spontaneous and exothermic. FT-IR spectral studies suggested that the mechanism of fluoride ions removal follow chemisorption.

The influence of prolactin (PRL) and corticosterone on insulin binding to purified rat Leydig cells was assessed in vitro. The lowest dose of PRL (50 ng/ml) increased (p<0.05) and the remaining PRL concentrations (100, 150, 200, 250 ng/ml) decreased (p<0.05) the insulin binding to Leydig cells. All doses of corticosterone (150, 200, 250, 300 ng/ml) except the lowest one (100 ng/ml) decreased the insulin binding. In conclusion, hyperprolactinemia or excess glucocorticoids associated with an impairment of testicular steroidogenesis may be mediated by a defective insulin binding to Leydig cells.

The potentiality of polyaniline and poly (m-methyl aniline) to remove fluoride from water via doping was investigated. The influence of pH, dosage of polyanilines, initial fluoride concentration and temperature on the amount of fluoride removed by the polyanilines were studied. The amount of fluoride removed at pH 7.0 by 50mg/50 ml dose was found to be 0.78 mg/g. The data of fluoride removal fitted well with Langmuir and Freundlich isotherms. Thermodynamic parameters computed show that the adsorption process is endothermic in nature. FT-IR, X-ray and EDAX patterns of the polyanilines before and after exposure to fluoride ions suggest that the defluoridation occurs via doping of fluoride ions onto these polymers.

Batch adsorption studies were undertaken to assess the suitability of aluminium titanate (AT) and bismuth aluminate (BA) to remove fluoride ions from water. The effect of pH, dose of adsorbent, contact time, initial concentration, co-ions and temperature on fluoride removal efficiency were studied. The amounts of fluoride ions adsorbed, at 30 degrees C from 4 mg/L of fluoride ion solution, by AT and BA were 0.85 and 1.55 mg/g, respectively. The experimental data fitted well to the Freundlich and Langmuir isotherms. Thermodynamic parameters such as deltaH0, deltaS0 and deltaG0 indicated that the removal of fluoride ions by AT was exothermic and non-spontaneous while that by BA was endothermic and spontaneous. Fourier transform infrared (FT-IR) analysis and X-ray diffraction (XRD) patterns of the adsorbent before and after adsorption indicated that fluoride ions were chemisorbed by these adsorbents.

We present the application of a Java remote method invocation (RMI) based open source architecture to distributed chemical computing. This architecture was previously employed for distributed data harvesting of chemical information from the Internet via the Google application programming interface (API; ChemXtreme). Due to its open source character and its flexibility, the underlying server/client framework can be quickly adopted to virtually every computational task that can be parallelized. Here, we present the server/client communication framework as well as an application to distributed computing of chemical properties on a large scale (currently the size of PubChem; about 18 million compounds), using both the Marvin toolkit as well as the open source JOELib package. As an application, for this set of compounds, the agreement of log P and TPSA between the packages was compared. Outliers were found to be mostly non-druglike compounds and differences could usually be explained by differences in the underlying algorithms. ChemStar is the first open source distributed chemical computing environment built on Java RMI, which is also easily adaptable to user demands due to its "plug-in architecture". The complete source codes as well as calculated properties along with links to PubChem resources are available on the Internet via a graphical user interface at http://moltable.ncl.res.in/chemstar/.

The human homologue of murine double minute 2 (HDM2) oncogene is amplified in approximately 7% of all human cancers. Overexpression of HDM2 protein impairs cell cycle control and confers growth advantage to cancer cells. In several cancers the progression of tumor growth and formation of distant metastases are found to be dependent on tumor angiogenesis, a process that is regulated by vascular endothelial growth factor (VEGF). In this study, we have investigated the co-expression of HDM2 and VEGF in various types of human cancer cell lines and have shown that the co-expression is not cell-type-specific. Furthermore, when different types of cell lines were treated with a HDM2 gene specific antisense phosphorothioate oligodeoxynucleotide (HDMAS5), the expression of VEGF mRNA as well as the levels of VEGF protein was found to be decreased. Interestingly, the higher basal levels of VEGF mRNA and the protein observed in HDM2 transfected LNCaP-MST cells were effectively suppressed by HDMAS5 treatment. On the contrary, the mutant oligodeoxynucleotide containing 4 mismatched bases (M4) did not alter the expression of either HDM2 or VEGF in any of the cell lines tested. In conclusion, our findings are the first time evidence showing that HDM2 and VEGF are co-expressed in various cancer cell lines that have aggressive growth and high metastatic abilities. Furthermore, the decrease in VEGF expression observed at the transcriptional as well as translational levels, subsequent to HDMAS5 treatment of p53 null cells, strongly suggests that HDM2 has a regulatory role on VEGF expression in a p53 independent manner.

Purpose: Glaucoma can be defined as optic neuropathy leading to irreversible blindness if not treated in time. Primary open angle glaucoma (POAG) is the most common form of glaucoma. The myocilin (MYOC) gene has been found to mutate in both sporadic and familial cases of POAG worldwide. About 90% of these mutations have been seen to cluster at exon III of the gene. There are documented reports of mutations in the MYOC gene among POAG patients from different parts of India. The southernmost tip of the Indian subcontinent (Kanyakumari district) has remained isolated from all these studies. The aim of this study was to indicate or rule out the disease causative role of the MYOC gene mutations in these patients by screening the MYOC gene for mutations among POAG patients of the Kanyakumari district., Methods: One hundred POAG patients from the Kanyakumari District of South India were recruited for the study. The MYOC gene was screened using the PCR-SSCP methodology followed by DNA sequencing. The sequences were analyzed using BLAST. Secondary structures of the amino acid sequences with a variation were predicted., Results: Two probable disease-causing variations (mutations), Ser331Thr and Pro370Leu, were each observed in one patient apiece. Two polymorphisms, (Tyr347Tyr and Thr325Thr) were also observed in the patients. Ser331Thr is a novel conservative change while Pro370Leu is a widely reported mutation with an associated severe disease phenotype., Conclusions: The presence of the mutations in the patients suggests the causative role of the MYOC gene among POAG patients in the Kanyakumari district of India. The mutation frequency of 2% corresponds well with the other reports from India and other countries. However, the mutation rate reported from a population in the eastern part of India was much higher. Screening of patients from different parts of India is essential to estimate the overall mutation frequency. More functional studies on the MYOC gene are required to elucidate the pathophysiology of POAG.

The Internet is a comprehensive resource of chemical information which is at the same time largely unstructured. It provides a wealth of scientific information such as experimental data and requires a suitable automated data mining and analysis tool for its meaningful exploration. The Java based software presented here, ChemXtreme, is developed for harvesting chemical information from the Internet employing the Google API in combination with a distributed client/server text analysis architecture based on JavaRMI. It represents the first and until now the only toolkit for automated structured data retrieval from the Internet which is itself open source. ChemXtreme employs the "search the search engine" strategy, where the URLs returned from the search engine are analyzed further via textual pattern analysis. This process resembles the manual analysis of the hit list, where relevant data are captured and, by means of human intervention, are mined into a format suitable for further analysis. ChemXtreme on the other hand transforms chemical information automatically into a structured format suitable for storage in databases and further analysis and also provides links to the original information source. The query data retrieved from the search engine by the server is encoded, encrypted, and compressed and then sent to all the participating active clients in the network for parsing. Relevant information identified by the clients on the retrieved Web sites is sent back to the server, verified, and added to the database for data mining and further analysis. The distributed further analysis of URLs in a client/server architecture scales very favorably, thus producing only minimal overhead.

The Pseudomonas fluorescens isolate Pfl was found to inhibit the growth of pathogen Alternaria palandui, in vitro. In the present study, foliar application of a talc-based formulation of Pfl significantly reduced the incidence of leaf blight of onion, caused by A. palandui. Induction of defense-related proteins viz., chitinase, beta-1,3 glucanase, peroxidase (PO) and polyphenol oxidase (PPO) by application of Pfl, was studied against A. palandui infection in resistant (IHR 56) and susceptible (MDUI) onion cultivars. Chitinase in both cultivars, with or without challenge-inoculation of A. palandui revealed changes in the isoform pattern. The Native-PAGE of PO showed induction of PO2 isoform in both the cultivars, in response to inoculation of pathogen. Isoform analysis of PPO also exhibited induction in the Pfl-treated plants challenged with pathogen. Similarly, the activity of beta-1,3-glucanase was greatly induced in Pfl-treated plants, challenged with pathogen as compared to controls. Thus, the P. fluorescens-treated plants showed significant increase in the levels of the defense enzymes, in comparison to the plants challenged with the pathogen.

A wide range of molecular representations exist today, ranging from human-readable structural diagrams over line notations such as Wiswesser Line Notation (WLN) and SMILES to several dozen computer-readable file formats. Still, to encode molecular structures in a computer-readable way for inputting structures in computer systems those formats are not the method of choice since they are not easily and faultlessly readable via optical recognition. In the present study a two-dimensional (PDF417) barcode representation of molecular structures in SMILES format is explored that enables the user to read and input molecular structures into computer systems in a fully automated fashion. A Lempel-Ziv-Welch (LZW) based compressed version of SMILES is suggested for cases where the size of the structure exceeds the storage capacity of PDF417 barcodes. Alternatively, the compact ACS format may be employed as a structural representation. The input via barcodes is fast, practically error free due to the 2D barcodes used which employ error correction and fully automatic. A Web application interface is developed which is able to interpret these barcodes and export them as optimized 3D chemical structures. Applications of this representation range from keeping automated storage systems to Web-based tracking systems of molecular samples. The National Chemical Laboratory, Pune, employs 2D barcode encoded structures for in-house repository management, where barcodes can also be used for querying the database for similar or substructures of the query structure.

We report the development of a robust and general model for the prediction of melting points. It is based on a diverse data set of 4173 compounds and employs a large number of 2D and 3D descriptors to capture molecular physicochemical and other graph-based properties. Dimensionality reduction is performed by principal component analysis, while a fully connected feed-forward back-propagation artificial neural network is employed for model generation. The melting point is a fundamental physicochemical property of a molecule that is controlled by both single-molecule properties and intermolecular interactions due to packing in the solid state. Thus, it is difficult to predict, and previously only melting point models for clearly defined and smaller compound sets have been developed. Here we derive the first general model that covers a comparatively large and relevant part of organic chemical space. The final model is based on 2D descriptors, which are found to contain more relevant information than the 3D descriptors calculated. Internal random validation of the model achieves a correlation coefficient of R(2) = 0.661 with an average absolute error of 37.6 degrees C. The model is internally consistent with a correlation coefficient of the test set of Q(2) = 0.658 (average absolute error 38.2 degrees C) and a correlation coefficient of the internal validation set of Q(2) = 0.645 (average absolute error 39.8 degrees C). Additional validation was performed on an external drug data set consisting of 277 compounds. On this external data set a correlation coefficient of Q(2) = 0.662 (average absolute error 32.6 degrees C) was achieved, showing ability of the model to generalize. Compared to an earlier model for the prediction of melting points of druglike compounds our model exhibits slightly improved performance, despite the much larger chemical space covered. The remaining model error is due to molecular properties that are not captured using single-molecule based descriptors, namely both inter- and intramolecular interactions and crystal packing, for which examples of and reasons for outliers are given.

The effect of water washing of shark meat on the properties of proteins has been investigated. The contents of low-molecular-weight proteins and urea were reduced significantly with three washing cycles. The gel forming ability showed marked improvement with the number of washing cycles. The dynamic viscoelastic behavior of washed and unwashed meat revealed a structure build-up reaction that was more pronounced in the washed meat. The concentration of myosin heavy chain of washed meat increased as revealed by Sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE). Addition of urea at biological concentration (approximately 250 mM) to the washed meat reduced the gel forming ability significantly as compared to unwashed meat. The emulsion capacity showed an increase with the number of washing cycles.