ISOLATION OF ANGIOTENSIN-CONVERTING ENZYME INHIBITOR PRODUCING BACTERIA FROM COW MILK

Objective: To evaluate the potential of protease producing organism for the production of Angiotensin I–converting enzyme (ACE) inhibitor by fermentation of various protein substrates.Methods: Bacterial strains were isolated from cow milk collected in Coimbatore, Tamil Nadu, India by using serial dilution technique, plated on nutrient agar medium. The identity of the strain was ascertained by 16s rRNA gene sequencing method and was submitted to the NCBI GenBank nucleotide database. Various substrates were screened for ACE inhibitor production by the fermentation with the isolated strain.Results: The isolated coded as BUCTL09, which showed a significant zone of clearance was selected and identified as Micrococcus luteus (KF303592.1). Among the seven substrates, only beef extract fermented broth showed an inhibition of 79% and was reported as the best substrate.Conclusion: In the search for non-toxic, and economic ACE inhibitors as an alternative to the synthetic drugs, many natural ACE inhibitors have been isolated from a microbial source. In the present study, isolate BUCTL09 was selected for the production of ACE inhibitor from the beef extract. Findings from this study lead us to investigate this potent ACE inhibitor further for its biological properties and to explore the impending efficacy of the ACE inhibitor which may conceivably be developed into a prospective drug

FT-IR, FT-Raman spectral and conformational studies on (E)-2-(2-hydroxybenzylidenamino)-3-(1H-indol-3yl) propionic acid

WOS: 000312690800014PubMed ID: 23099165The (E)-2-(2-hydroxybenzylidenamino)-3-(1H-indol-3yl) propionic acid ((E)-2HBA3IPA) was synthesized. The theoretical conformational analysis was performed to identify the stable structure. Optimized molecular bond parameters were calculated by using B3LYP/6-31G(d,p) basis set. The hyperconjugative interaction energy (E-(2)) and electron densities of donor (i) and acceptor (j) bonds were calculated using NBO analysis. First order hyperpolarizability (beta(o)) was calculated. The band gap energy was analyzed by UV-Visible recorded spectra and compared with theoretical band gap TD-DFT/B3LYP/6-31G(d,p) values. The intra-molecular hydrogen bonding interaction was identified between nitrogen and hydroxyl hydrogen (N center dot center dot center dot H-O). (C) 2012 Elsevier B.V. All rights reserved

FT-Raman, FT-IR spectra and total energy distribution of 3-pentyl-2,6-diphenylpiperidin-4-one: DFT method

WOS: 000295956500039PubMed ID: 21862393FT-Raman and FT-IR spectra were recorded for 3-pentyl-2,6-diphenylpiperidin-4-one (POPO) sample in solid state. The equilibrium geometries, harmonic vibrational frequencies, infrared and the Raman scattering intensities were computed using DFT/6-31G(d,p) level. Results obtained at this level of theory were used for a detailed interpretation of the infrared and Raman spectra, based on the total energy distribution (TED) of the normal modes. Molecular parameters such as bond lengths, bond angles and dihedral angles were calculated and compared with X-ray diffraction data. This comparison was good agreement. The intra-molecular charge transfer was calculated by means of natural bond orbital analysis (NBO). Hyperconjugative interaction energy was more during the pi-pi* transition. Energy gap of the molecule was found using HOMO and LUMO calculation, hence the less band gap, which seems to be more stable. Atomic charges of the carbon, nitrogen and oxygen were calculated using same level of calculation. (C) 2011 Elsevier B.V. All rights reserved

Synthesis and spectral characterization of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)propane

WOS: 000370094200014PubMed ID: 26742012Bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)propane (BAMTP) was synthesized and characterized by FT-IR and FT -Raman spectra. Gas phase structure of BAMTP was examined under density functional theory B3LYP/6-311 ++G(d, p) level of basis set, wherein the molecule was subjected to conformational analysis. Thus the identified stable structure utilized for the calculations such as geometry optimization, vibrational behavior, hyperpolarizability analysis, natural bond orbital analysis, band gap, chemical hard/softness and stability. Geometry of BAMTP has been discussed elaborately with related crystal data. The results found from experimental and theoretical methods were reported herewith. (C) 2015 Elsevier B.V. All rights reserved

FT-Raman, FT-IR spectral and DFT studies on (E)-1-4-nitrobenzylidenethiocarbonohydrazide

WOS: 000300812800011PubMed ID: 22169031Quantum mechanical calculation of optimized parameters, vibrational wavenumbers and energies of (E)-1-4-nitrobenzylidenethiocarbonohydrazide ((E)-1-4-NBTCH) was carried out using Hatree Fock (HF) with 6-31G(d,p), 6-311G(d,p) basis sets and density functional theory (DM with 6-31G(d,p) basis set. The optimized geometrical parameters obtained by HF and DFT are in better agreement with analogues single XRD data. The vibrational wavenumbers were calculated and the complete assignments were performed on the basis of total energy distribution (TED), calculated with scaled quantum mechanical (SQM) method. The electrical dipole moment (mu) and first hyperpolarizability (beta(0)) values have been computed using ab initio and DFT quantum mechanical calculation. The calculated results (beta(0)) show that the title molecule might have nonlinear optical (NLO) behaviour. The total energy, dipole moment and rotational constant are reported for the title molecule. The HOMO-LUMO energies were calculated and natural bonding orbital (NBO) analysis has also been carried out. (C) 2011 Elsevier B.V. All rights reserved

Structural, vibrational and hyperpolarizability calculation of (E)-2-(2-hydroxybenzylideneamino)-3-methylbutanoic acid

WOS: 000300515500034PubMed ID: 22070995The (E)-2-(2-hydroxybenzylideneamino)-3-methylbutanoic acid (E)-2HBAMBA was synthesized. The FT-IR, FT-Raman and UV-vis spectra have been recorded and characterized. Theoretical wavenumbers along with IR and Raman intensities were calculated using B3LYP/6-31G(d,p) level and total energy distribution (TED) of the various normal mode of vibrations were also studied. The conformational analysis was performed for a stable conformer by selecting the dihedral angles and the optimized bond parameters were calculated for the stable structure. Effect of intramolecular interactions is calculated by changing the orientation of hydroxyl hydrogen. To know the charge transfer while changing the hydroxyl group hydrogen orientation, the NBO analysis was performed. Using the same level of calculation, the electronic charge transfers were calculated and compared. (C) 2011 Elsevier B.V. All rights reserved

FT-IR, FT-Raman, NMR spectral analysis and theoretical NBO, HOMO-LUMO analysis of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)ethane by ab initio HF and DFT methods

WOS: 000282708800008A combined experimental and theoretical studies were conducted on the molecular structure and vibrational spectra of bis(4-amino-5-mercapto-1,2,4-mazol-3-yl) ethane (BAMTE) The FT-IR and FT-Raman spectra of BAMTE were recorded in the solid phase The molecular geometry and vibrational frequencies of BAMTE in the ground state have been calculated by using the ab initio HF (Hartree-Fock) and density functional methods (B3LYP) invoking 6-311++C(d,p) basis set. The optimized geometric bond lengths and bond angles obtained by HF method shows best agreement with the experimental values. Comparison of the observed fundamental vibrational frequencies of BAMTE with calculated results by HF and density functional methods indicates that B3LYP is superior to the scaled Hartree-Fock approach for molecular vibrational problems. The difference between the observed and scaled wave number values of most of the fundamentals is very small The thermodynamic functions and atomic charges of the title compound was also performed at HF/B3LYP/6-311++G(d,p) level of theories A detailed interpretation of the FT-IR, FT-Raman, NMR spectra of BAMTE was also reported The theoretical spectrograms for Infrared and Raman spectra of the title molecule have been constructed Natural bond orbital analysis has been carried out to explain the charge transfer or delocalization of charge due to the intra-molecular interactions. Energy of the highest occupied molecular (HOMO) orbital and lowest unoccupied (LUMO) molecular orbital have been predicted (C) 2010 Elsevier B V All rights reserve

Density functional theory studies on 2,5-bis(4-hydroxy-3-methoxybenzylidene)cyclopentanone

WOS: 000293484000001The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 2,5-bis(4-hydroxy-3-methoxybenzylidene)cyclopentanone (BHMBC) have been investigated by using density functional theory (B3LYP) methods at 6-311 G(d,p) basis set. The energy and oscillator strength calculated by Time Dependent Density Functional Theory (TD-DFT) results almost compliments with experimental findings. Then, gauge-including atomic orbital (GIAO) (13)C NMR and (1)H NMR chemical shifts calculations of the BHMBC molecule were carried out by using B3LYP functional with 6-311G(d,p) basis sets. The mass spectrum is also recorded. Moreover, we have not only simulated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) but also determined the transition state and energy band gap. The stability of the molecule arising from hyperconjugative interaction and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Besides, molecular electrostatic potential (MEP) were performed by the DFT method and the infrared and Raman intensities have also been reported. (C) 2011 Elsevier B.V. All rights reserved

Structural and vibrational studies on (E)-2-(2-hydroxy benzyliden amino)-3-phenyl propionic acid using experimental and DFT methods

WOS: 000312609400021The structural and spectroscopic properties of (E)-2-(2-hydroxy benzyliden amino)-3-phenyl propionic acid ((E)-2-HBAPPA) has been investigated by using theoretical and experimental methods. Using the computational studies the most stable conformer was identified. Density functional theory (DFT) calculations of 16 (E)-2-HBAPPA conformers have been performed to find the optimized structure and the computed vibrational wavenumbers of the most stable one. The FT Raman and FT-IR spectra of (E)-2-HBAPPA molecule have been recorded and analyzed. A detailed interpretation of the FT-IR, FT-Raman and harmonic wavenumbers obtained at B3LYP/6-311++G(d,p) level was reported. The vibrational assignments were studied using TED method. Intra-molecular charge transfer between nitrogen and hydroxyl hydrogen (C=N center dot center dot center dot H-O) has been studied. First order hyperpolarizability (beta(0)) has been calculated. Electronic excitation of (E)-2-HBAPPA was recorded in the visible region and compared with calculated ID-OFT results. (C) 2012 Elsevier B.V. All rights reserved.Ahi Evran University Research FundAhi Evran University [FBA-11-09]One of the authors (Y. Erdogdu) would like to thank Ahi Evran University Research Fund for its financial support, Project Numbers: FBA-11-09. Computing resources used in this work were provided by the National Center for High Performance Computing of Turkey (UYBHM). The corresponding author (H. Saleem) would like to thank Annamalai University (India, Tamilnadu) to provided the "100th Ph.D. (in Physics) awardees endowment" for one of his Ph.D. scholar (S. Subashchandrabose)

Synthesis and structural characterization of (E)-N '-((Pyridin-2-y1)Methylene) benzohydrazide by X-ray diffraction, FT-IR, FT-Raman and DF'T methods

WOS: 000339131900013The (E)-N'-((Pyridin-2-yl)methylene)benzohydrazide (PMBH) was synthesized and its structural characterization was made by the X-ray diffraction method. The spectral investigations such as FT-IR, FF-Raman and UV-Visible spectra were carried out. The recorded X-ray diffraction bond parameters were compared with theoretical values calculated at B3LYP/6-311++G (d, p) level of theory. The observed spectral results were compared with the computed wavenumber. The vibrational assignments were carried out by the total energy distribution (TED) method. The first order hyperpolarizability, intra-molecular charge transfer and band gap energy were studied using B3LYP/6-311++G (d, p) calculation. The electronic transition was studied using UV-Visible spectrum and the observed values were compared with the theoretical values. The electrostatic potential surface of the title molecule was also analyzed using the same level of basis set. (C) 2014 Elsevier B.V. All rights reserved