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May 2017 DOI 10.14302/issn.2377-2549.jndc-17-1459
A combined experimental and theoretical study on molecular and vibrational structure of E-N¢ (ICINH) had been carried out. The FTIR, FT-Raman and UV-Vis spectra of ICINH were recorded in the solid phase. The optimized geometry was calculated by B3LYP method with 6-311++G(d,p) level of basis set. The harmonic vibrational frequencies, IR intensities and Raman scattering activities of the title compound were calculated at same level of theory. The scaled theoretical wavenumber showed very good agreement with the experimental values. The mulliken charges and thermodynamic functions of the ICINH were also performed at same level of theory. NLO and a study on the electronic properties such as excitation energies and wavelength, were performed by TD-DFT approach. HOMO–LUMO energy gap was also calculated and interpreted.
Oct 2022 DOI 10.14302/issn.2576-6694.jbbs-22-4179
In this research work Mg0.45Mn0.55-xNixFe2O4 ferrite particles of varying compositions (x=0.05, x=0.15, x=0.25, x=0.45 and x=0.55) were synthesized using cost effectual co-precipitation route. The synthesized ferrite particles were characterized by collection of techniques. XRD analysis confirmed the formation of cubic spinel structure of the ferrite particles. SEM and AFM analyses illustrated the morphology and size distribution of obtained ferrite particles. FT-IR study exposed that the absence of any additional peak related to second phase. VSM results indicated magnetic analyses such as saturation magnetization (MS), Coercivity (HC) and Remanence (Mr) of ferrite particles. The major objective of the present investigation is to synthesize MgMnNiFe2O4 ferrite particles on cotton fabrics in order to obtain finished fabrics; it is very significant in biological applications. The antibacterial activities of the ferrite particles coated cotton fabrics were tested against selected Gram positive and Gram negative bacteria which showed tremendous results via formation of inhibition zones. The fabricated ferrite particles on cotton fabrics showed great durability evidenced by their antibacterial activities even after 20 washing cycles. Hence, the functionalized cotton fabrics could be used as potential antibacterial agent.
Feb 2021 DOI 10.14302/issn.2689-2855.jan-21-3745
Cholecalciferol (vitamin D3) is used nowadays in nutraceuticals regarding the prevention and treatment of vitamin D deficiency and associated diseases. This study was done to analyse the effect of the Trivedi Effect® - Energy of Consciousness Treatment on the physicochemical, thermal, and spectral properties of cholecalciferol using PSA, PXRD, DSC, TGA/DTG, FT-IR, and UV-Vis analysis. For this study, the cholecalciferol sample was divided into control/ untreated and Biofield Energy Treated vitamin D3. The treated vitamin D3 sample received Biofield Energy Treatment (the Trivedi Effect®) remotely for ~3 minutes by Mr. Mahendra Kumar Trivedi, who was located in the USA, while the test samples were located in the research laboratory in India. The treated sample was designated as the Biofield Energy Treated sample. The PSA analysis showed that the particle size values at d10, d50, d90, and D(4, 3) of the treated sample were significantly decreased by 5.80%, 16.49%, 17.52%, and 16.23%, respectively compared to the control sample. However, the specific surface area of the treated cholecalciferol was significantly increased by 7.26% compared to the control sample. Besides, the PXRD analysis revealed that the relative intensities regarding the characteristic diffraction peaks in the treated sample were significantly altered from -42.56% to 22.42%, along with -41.69% to 72.71% alterations in the crystallite sizes, compared with the control sample. Also, the treated sample showed 2.80% decrease in the average crystallite size. The DSC analysis showed a slight increase (0.24%) in the melting point of the treated sample along with 3.68% increase in the latent heat of fusion (ΔH) compared to the control sample. Also, the decomposition temperature of the treated sample was decreased by 0.29%, whereas the ΔH was increased by 5.79%, compared to the control sample. Moreover, the TGA/DTG analysis revealed the significant decrease in weight loss in the 1st and 3rd step of degradation of the treated sample by 18.58% and 89.81%, respectively, along with 1.83% increase in the maximum thermal degradation temperature compared with the control sample. Overall, the thermal stability of the treated cholecalciferol sample was observed to be increased in comparison to the control sample. Thus, the Trivedi Effect® might be used to produce a different polymorph of cholecalciferol, which possesses the improved qualities in terms of appearance, dissolution, absorption, bioavailability, and thermal stability as compared with the untreated sample. Thus, the Biofield Energy Treated cholecalciferol might be used in designing of better nutraceutical and pharmaceutical formulations possessing improved therapeutic response regarding the treatment of vitamin D deficiency associated diseases.
Feb 2021 DOI 10.14302/issn.2328-0182.japst-21-3715
Zinc is an essential trace mineral that plays an important role in the human body as a regulator for different enzymatic systems. It is used in various supplements in the form of zinc chloride to meet the daily requirements. This study was designed with the aim to investigate the impact of The Trivedi Effect®- Energy of Consciousness Healing Treatment on the various physical, thermal, and spectral properties of zinc chloride. The study involves dividing the zinc chloride sample in two parts, followed by keeping the first part untreated and named it the control sample. Besides, The Trivedi Effect®- Biofield Energy Healing Treatment was provided to the other part remotely by the renowned Biofield Energy Healer, Mr. Mahendra Kumar Trivedi and the sample was termed as Biofield Energy Treated sample. Later on, both the samples were analyzed using PXRD, PSA, DSC, UV-Vis, and FT-IR analytical techniques. The PXRD analysis revealed the significant changes in the crystallite sizes (from -66.68% to 25.02%) and the relative peak intensities (from -81.35% to 141.22%) along with 26.46% decrease in the average crystallite size of the Biofield Energy Treated sample, compared with the control sample. Additionally, the treated sample showed reduction in the particle sizes d10, d50, d90, and D(4,3) values by 92.18%, 23.24%, 14.48%, and 29.31%, respectively as compared to the control sample. However, the surface area of the treated sample was observed to be significantly increased by 224.57%, compared to the control sample. The DSC analysis revealed slight increase in the melting and decomposition temperature of the Biofield Energy Treated sample by 0.84% and 3.62%, respectively; along with the significant increase in the latent heat of melting and decomposition by 24.85% and 123.23%, respectively, compared to the control sample. It showed that the thermal stability of the treated sample was significantly increased. However, the UV-Vis and FT-IR studies revealed that the structural properties of the control and treated samples were remained same. The overall study represents that The Trivedi Effect®- Energy of Consciousness Healing Treatment may be used to generate a polymorphic form of zinc chloride, which might possess enhanced solubility, dissolution and bioavailability profile along with improved thermal stability, compared to the control sample. Such properties of the treated zinc chloride may ensure its efficacy, stability and safety during the process of shipment, handling, and storage; thus, The Trivedi Effect®-Energy of Consciousness Healing Treated zinc chloride would be useful for designing the better formulation with enhanced bioavailability, stability and efficacy profile.
Feb 2018 DOI 10.14302/issn.2377-2549.jndc-18-1933
The organic molecule (E)-1-(4-bromobenzylidene)thiourea (BBTU) have been synthesized and characterized using FT-IR and FT-Raman spectral studies. The quantum chemical calculations of BBTU have been studied using DFT/B3LYP/6-31G(d,p) level of theory. The stable conformer is identified by the potential energy surface scan. The complete vibrational assignments were performed on the basis of PED analysis with the help of SQM method. NBO analysis was carried out to explore the various conjucative/hyperconjucative interactions within the molecule and their second order stabilization energy. The NLO activity of BBTU is calculated and compared with the standard Urea molecule. The energies of the FMOs are used for the determination of global reactivity descriptors. The electrophilic and nucleophilic charge sites were identified by the molecular electrostatic potential mapped surface. The molecular docking of BBTU is carried out with the receptors of 3U2D and 1JIJ to screen the bacterial activity.
Sep 2016 DOI 10.14302/issn.2377-2549.jndc-16-1119
The FT-IR, FT-Raman and UV-Vis spectra of E-[1-(3'-methylthienyl)-5-Phenyl-2,4-Pentadiene-3-one (MPPO) were recorded. The optimized molecular bond parameters, harmonic frequencies were calculated using B3LYP method with 6-311++G (d,p) basis set.The various normal modes were precisely assigned with thehelp ofTED calculation. The theoretical spectrograms for FT-IR, FT-Raman and Ultra Violet visible. Spectra of the title molecule had been constructed. The ICT was calculated by means of Natural Bond Orbital analysis. The Non Linear Optical properties related to polarizability and hyperpolarizability based on the finite-field approach were calculated.The band gap energy was calculated using HOMO-LUMO analysis. Furthermore, the Molecular Electrostatic Potential, Mulliken atomic charges and thermodynamic properties of MPPO were also calculated.
Apr 2016 DOI 10.14302/issn.2377-2549.jndc-16-949
Vibrational spectral analysis and first order hyperpolarizability calculations on (E)-N′-(furan-2- ylmethylene) nicotinohydrazide (F2CNH), a novel, organic, hydrozone Schiff base compound was synthesized and its structure was characterized by FT-IR, FT-Raman and UV-visible spectrum. The optimized molecular structure, vibrational frequencies and corresponding vibrational assignments of F2CNH were performed on the basis of TED analysis using SQM method. Natural boding orbital (NBO) assessment has been carried out to clarify the charge transfer or conjugative interaction and delocalization of electron density within the molecule. Electronic transitions were studied employing UV-visible spectrum and the observed values were compared with theoretical values. The first order hyperpolarizability and related properties of F2NH were calculated. Besides FMO’s MEP, mulliken atomic charge and various thermodynamic paramefress such as Zero-point energy, rotational constant and enthalpy were also calculated and analyzed.
Nov 2013 DOI 10.14302/issn.2328-0182.japst-12-119
The purpose of the research is to evaluate Sterculiaurens gum as a carrier for oral colon targeted drug delivery system. Sterculia gum has been reported to have wide pharmaceutical applications such as tablet binder, disintegrant, gelling agent and as a controlled release polymer, but it has not been exploited as colon targeting carrier. For evaluation as a carrier for colonic delivery of drugs characterization of gum was done. Microflora degradation studies of gum were conducted in phosphate buffer solution (PBS) pH 7.4 containing rat caecal content under anaerobic environment. Solubility, swelling index, viscosity and pH of the polymer solution were determined. Different formulation aspects considered were: gum concentration (10–40%), concentration of citric acid (10–30 %) on swelling index and in-vitro drug release. The results of the isothermal stress testing (IST) shows no degradation of samples of model drug, azathioprine, in the drug polymer mixture and the core tablet excipients. DSC and FT-IR study has proved the compatibility of the drug with Sterculia gum and other tablet excipients. Microflora degradation study revealed that Sterculia gum can be used as tablet excipient for drug release in the colonic region by utilizing the action of enterobacteria. Sterculia gum exhibits premature drug release in the upper GIT without enteric coating and may not reach to the colonic region. From the study, Sterculia gum as colon targeting carrier is possible via coating with chitosan/Eudragit mixed blend polymers which would provide acid as well as intestinal resistance; but undergo enzymatic degradation once it reaches the colon.