B.K. Chatterjee

Interaction of Virstatin with Human Serum Albumin: Spectroscopic Analysis and Molecular Modeling

Virstatin is a small molecule that inhibits Vibrio cholerae virulence regulation, the causative agent for cholera. Here we report the interaction of virstatin with human serum albumin (HSA) using various biophysical methods. The drug binding was monitored using different isomeric forms of HSA (N form ∼pH 7.2, B form ∼pH 9.0 and F form ∼pH 3.5) by absorption and fluorescence spectroscopy. There is a considerable quenching of the intrinsic fluorescence of HSA on binding the drug. The distance (r) between donor (Trp214 in HSA) and acceptor (virstatin), obtained from Forster-type fluorescence resonance energy transfer (FRET), was found to be 3.05 nm. The ITC data revealed that the binding was an enthalpy-driven process and the binding constants K a for N and B isomers were found to be 6.09×105 M−1 and 4.47×105 M−1, respectively. The conformational changes of HSA due to the interaction with the drug were investigated from circular dichroism (CD) and Fourier Transform Infrared (FTIR) spectroscopy. For 1∶1 molar ratio of the protein and the drug the far-UV CD spectra showed an increase in α- helicity for all the conformers of HSA, and the protein is stabilized against urea and thermal unfolding. Molecular docking studies revealed possible residues involved in the protein-drug interaction and indicated that virstatin binds to Site I (subdomain IIA), also known as the warfarin binding site.

Threshold collision-induced dissociation of Sr2+(H2O)x complexes (x=1–6): An experimental and theoretical investigation of the complete inner shell hydration energies of Sr2+

The sequential bond energies of Sr(2+)(H(2)O)(x) complexes, where x=1-6, are determined by threshold collision-induced dissociation using a guided ion beam tandem mass spectrometer equipped with an electrospray ionization source. The electrospray source produces an initial distribution of Sr(2+)(H(2)O)(x) complexes, where x=6-9. Smaller Sr(2+)(H(2)O)(x) complexes, where x=1-5, are accessed using a recently developed in-source fragmentation technique that takes place in the high pressure region of a rf-only hexapole ion guide. This work constitutes the first experimental study for the complete inner shell of any multiply charged ion. The kinetic energy dependent cross sections are determined over a wide energy range to monitor all possible dissociation products and are modeled to obtain 0 and 298 K binding energies for loss of a single water molecule. These binding energies decrease monotonically for the Sr(2+)(H(2)O) complex to Sr(2+)(H(2)O)(6). Our experimental results agree well with previous literature results obtained by equilibrium and kinetic studies for x=5 and 6. Because there has been limited theory for the hydration of Sr(2+), we also present an in-depth theoretical study on the energetics of the Sr(2+)(H(2)O)(x) systems by employing several levels of theory with multiple effective core potentials for Sr and different basis sets for the water molecules.

Superheated drop as a neutron spectrometer

Abstract Superheated drops are known to vaporise when exposed to energetic nuclear radiation since the discovery of bubble chamber. The application of superheated drops in neutron research especially in neutron dosimetry is a subject of intense research for quite sometime. As the degree of superheat increases in a given liquid, less and less energetic neutrons are required to cause nucleation. This property of superheated liquid makes it possible to use it as a neutron spectrometer. Neutron detection efficiency of superheated drops made of R12 exposed to Am–Be neutron source has been measured over a wide range of temperature −17–60°C and the results have been utilised to construct the energy spectrum of the neutron source. This paper demonstrates that a suitable neutron spectrometer may be constructed by using a single liquid and varying the temperature of the liquid suitably at a closer grid.

Antibacterial effect of silver nanoparticles and the modeling of bacterial growth kinetics using a modified Gompertz model

BACKGROUND An alternative to conventional antibiotics is needed to fight against emerging multiple drug resistant pathogenic bacteria. In this endeavor, the effect of silver nanoparticle (Ag-NP) has been studied quantitatively on two common pathogenic bacteria Escherichia coli and Staphylococcus aureus, and the growth curves were modeled. METHODS The effect of Ag-NP on bacterial growth kinetics was studied by measuring the optical density, and was fitted by non-linear regression using the Logistic and modified Gompertz models. Scanning Electron Microscopy and fluorescence microscopy were used to study the morphological changes of the bacterial cells. Generation of reactive oxygen species for Ag-NP treated cells were measured by fluorescence emission spectra. RESULTS The modified Gompertz model, incorporating cell death, fits the observed data better than the Logistic model. With increasing concentration of Ag-NP, the growth kinetics of both bacteria shows a decline in growth rate with simultaneous enhancement of death rate constants. The duration of the lag phase was found to increase with Ag-NP concentration. SEM showed morphological changes, while fluorescence microscopy using DAPI showed compaction of DNA for Ag-NP-treated bacterial cells. CONCLUSIONS E. coli was found to be more susceptible to Ag-NP as compared to S. aureus. The modified Gompertz model, using a death term, was found to be useful in explaining the non-monotonic nature of the growth curve. GENERAL SIGNIFICANCE The modified Gompertz model derived here is of general nature and can be used to study any microbial growth kinetics under the influence of antimicrobial agents.

Thermal‐energy reactions of O++2 ions with O2, N2, CO2, NO, and Ne

The paper presents results of drift-tube mass-spectrometer studies of the reactivity of doubly charged molecular oxygen ions with several molecules and neon atoms. Thermal-energ rate coefficients for the reactions with the molecular reactants were found to be large, close to the limiting Langevin rates. Charge transfer with neon atoms was observed, but the measured rate coefficient was only a small fraction of the Langevin rate. It is concluded that the measured rate constants for the reactions considereed refer to vibrationally excited ions.

PHOTOELECTRIC CROSS-SECTIONS DERIVED FROM MEASURED TOTAL ATTENUATION COEFFICIENT OF PHOTONS NEAR ABSORPTION EDGES OF HEAVIER ATOMS

Abstract A complete analysis of the estimated photoelectric cross-sections from the measured total photon attenuation coefficients of several atoms (41 ≤ Z ≤ 92) at two photon energies, 43 and 59.5 keV, has been presented. These energies fall close to K-absorption edges of some of the elements studied. In this paper, we examine the role of using coherent scattering cross-sections derived from various sources such as the state-of-the-art precise theoretical calculations, commonly used form factor approximations and form factors with anomalous corrections in estimating the photoelectric cross-section. Comparison of theorectical and other available experimental results are also made with our measured and estimated values. It has been found that an overall change of 5% in the total mass attenuation is expected while using the precise coherent scattering cross-sections.

An estimating formula for ion–atom association rates in gases

We derive a simple estimating formula for rate coefficients of three‐body ion atom association in gases and compare its predictions to experimental data on ion association and three‐body radiative charge transfer reactions of singly‐ and doubly‐charged rare‐gas ions. The formula appears to reproduce most experimental data quite well. It may be useful for estimating the rates of reactions that have not been studied in the laboratory.

An accurate method of measuring lifetime of superheated drops using differential manometer

A novel method of measuring the rate of nucleation of superheated drops and also the lifetime of metastable superheated drops accurately has been developed. The lifetime of superheated drops of Freon-12 has been determined by measuring the time dependence of the volume of vapour formed due to spontaneous nucleation of the drops using a relative water manometer. The time dependence of the nucleated volume of vapour indicates the presence of two lifetimes of decay of superheated droplets by spontaneous nucleation.

How high can the temperature of a liquid be raised without boiling

How high the temperature of a liquid can be raised beyond its boiling point without vaporizing (known as the limit of superheat) is an interesting subject of investigation. A different method of finding the limit of superheat of liquids is presented here. The superheated liquids are taken in the form of drops suspended in a dust free gel. The temperature of the superheated liquid is increased very slowly from room temperature to the temperature at which the liquid nucleates to boiling. The nucleation is detected acoustically by a sensitive piezoelectric transducer, coupled to a multichannel scaler, and the nucleation rate is observed as a function of time. The limit of superheat measured by the present method supersedes other measurements and theoretical predictions in reaching the temperature closest to the critical temperature of the liquids.

Use of basic principle of nucleation in determining temperature-threshold neutron energy relationship in superheated emulsions

Detection of neutrons through use of superheated emulsions has been known for about two decades. The minimum neutron energy (threshold) required to nucleate drops of a given liquid has a dependence on the temperature of the liquid. The basic principle of nucleation has been utilized to find the relationship between the operating temperature and threshold neutron energy for superheated emulsions made of R-114 liquid. The threshold energy thus determined for different temperatures has been compared with accurate experimental results obtained using monoenergetic neutron sources. The agreement is found to be satisfactory and confirms the applicability of the present simple method to other liquids.