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Journal ArticleDOI

Molecular docking, geometrical structure, potentiometric and thermodynamic studies of moxifloxacin and its metal complexes

01 Aug 2016-Journal of Molecular Liquids (Elsevier)-Vol. 220, pp 802-812
TL;DR: Molecular docking was used to predict the binding between moxifloxacin (H2L) and the receptors of breast cancer mutant, prostate cancer mutant and crystal structure E. coli and S. aureus and it was found that the mox iflOxacin shows best interaction with 3hb5 receptor other than receptors.
About: This article is published in Journal of Molecular Liquids.The article was published on 2016-08-01. It has received 68 citations till now. The article focuses on the topics: Dissociation constant.
Citations
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Journal ArticleDOI
TL;DR: In this paper, a series of transition metal complexes of Schiff base derived from 4-aminoantipyrine and quinoline-2-carbaldehyde to give 4-((quinolin-2yl)methyleneamino)-1,2-dihydro-2,3-dimethyl-1-phenylpyrazol-5-one (QMP).

96 citations

Journal ArticleDOI
TL;DR: In this article, a bis-bidentate azo dye ligand, formed by the diazotized reaction of 1,4-diaminobenzene and 8-hydroxyquinoline in 1:2M ratio, was synthesized and characterized using elemental analysis, FT IR, 1 H NMR, UV-visible and mass spectroscopy as well as molar conductance, magnetic measurements, solid reflectance, thermal analysis, electron spin resonance and X-ray diffraction.

65 citations

References
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Journal ArticleDOI
TL;DR: It is shown that both the traditional and Lamarckian genetic algorithms can handle ligands with more degrees of freedom than the simulated annealing method used in earlier versions of AUTODOCK, and that the Lamarckia genetic algorithm is the most efficient, reliable, and successful of the three.
Abstract: A novel and robust automated docking method that predicts the bound conformations of flexible ligands to macromolecular targets has been developed and tested, in combination with a new scoring function that estimates the free energy change upon binding. Interestingly, this method applies a Lamarckian model of genetics, in which environmental adaptations of an individual's phenotype are reverse transcribed into its genotype and become . heritable traits sic . We consider three search methods, Monte Carlo simulated annealing, a traditional genetic algorithm, and the Lamarckian genetic algorithm, and compare their performance in dockings of seven protein)ligand test systems having known three-dimensional structure. We show that both the traditional and Lamarckian genetic algorithms can handle ligands with more degrees of freedom than the simulated annealing method used in earlier versions of AUTODOCK, and that the Lamarckian genetic algorithm is the most efficient, reliable, and successful of the three. The empirical free energy function was calibrated using a set of 30 structurally known protein)ligand complexes with experimentally determined binding constants. Linear regression analysis of the observed binding constants in terms of a wide variety of structure-derived molecular properties was performed. The final model had a residual standard y1 y1 .

9,322 citations

Journal ArticleDOI
Thomas A. Halgren1
TL;DR: The first published version of the Merck molecular force field (MMFF) is MMFF94 as mentioned in this paper, which is based on the OPLS force field and has been applied to condensed-phase processes.
Abstract: This article introduces MMFF94, the initial published version of the Merck molecular force field (MMFF). It describes the objectives set for MMFF, the form it takes, and the range of systems to which it applies. This study also outlines the methodology employed in parameterizing MMFF94 and summarizes its performance in reproducing computational and experimental data. Though similar to MM3 in some respects, MMFF94 differs in ways intended to facilitate application to condensed-phase processes in molecular-dynamics simulations. Indeed, MMFF94 seeks to achieve MM3-like accuracy for small molecules in a combined “organic/protein” force field that is equally applicable to proteins and other systems of biological significance. A second distinguishing feature is that the core portion of MMFF94 has primarily been derived from high-quality computational data—ca. 500 molecular structures optimized at the HF/6-31G* level, 475 structures optimized at the MP2/6-31G* level, 380 MP2/6-31G* structures evaluated at a defined approximation to the MP4SDQ/TZP level, and 1450 structures partly derived from MP2/6-31G* geometries and evaluated at the MP2/TZP level. A third distinguishing feature is that MMFF94 has been parameterized for a wide variety of chemical systems of interest to organic and medicial chemists, including many that feature frequently occurring combinations of functional groups for which little, if any, useful experimental data are available. The methodology used in parameterizing MMFF94 represents a fourth distinguishing feature. Rather than using the common “functional group” approach, nearly all MMFF parameters have been determined in a mutually consistent fashion from the full set of available computational data. MMFF94 reproduces the computational data used in its parameterization very well. In addition, MMFF94 reproduces experimental bond lengths (0.014 A root mean square [rms]), bond angles (1.2° rms), vibrational frequencies (61 cm−1 rms), conformational energies (0.38 kcal/mol/rms), and rotational barriers (0.39 kcal/mol rms) very nearly as well as does MM3 for comparable systems. MMFF94 also describes intermolecular interactions in hydrogen-bonded systems in a way that closely parallels that given by the highly regarded OPLS force field. © 1996 John Wiley & Sons, Inc.

4,353 citations

Book
01 Jan 1989
TL;DR: In this paper, the principles of reaction in solution are discussed and the basis of separarative methods are discussed, as well as the safety units of Reagent Purity and Reagent Reactions in Solution.
Abstract: 1. Preface to First Edition. 2. Preface to Sixth Edition. 3. Safety Units. 4. Reagent Purity. 5. Introduction. 6. Fundamental Theoretical Principles of Reactions in Solution. 7. Common Apparatus & Basic Techniques. 8. Statistics, Introduction to Chemometrics. 9. Sampling. 10. The Basis of Separative Methods. 11. Thin Layer Chromatography. 12. Liquid Chromatography. 13. Gas Chromatography. 14. Titrimetric Analysis. 15. Gravimetric Analysis. 16. Thermal Analysis. 17. Direct Electroanalytical Methods. 18. Nuclear Magnetic Resonance Spectroscopy. 19. Atomic Absorption Spectroscopy. 20. Atomic Emission Spectroscopy. 21. Molecular Electronic Spectroscopy. 22. Vibrational Spectroscopy. 23. Mass Spectrometry. Appendices.

2,161 citations

01 Jan 1964
TL;DR: In this article, a book to wait for in this month is given, and even if you have wanted for long time for releasing this book determination of ph theory and practice; you may not be able to get in some stress.
Abstract: That's it, a book to wait for in this month. Even you have wanted for long time for releasing this book determination of ph theory and practice; you may not be able to get in some stress. Should you go around and seek fro the book until you really get it? Are you sure? Are you that free? This condition will force you to always end up to get a book. But now, we are coming to give you excellent solution.

1,456 citations

Journal ArticleDOI
TL;DR: Quinolone-topoisomerase biology is providing a model for understanding aspects of host-parasite interactions and providing ways to investigate manipulation of the bacterial chromosome by topoisomerases.
Abstract: For many years, DNA gyrase was thought to be responsible both for unlinking replicated daughter chromosomes and for controlling negative superhelical tension in bacterial DNA. However, in 1990 a homolog of gyrase, topoisomerase IV, that had a potent decatenating activity was discovered. It is now clear that topoisomerase IV, rather than gyrase, is responsible for decatenation of interlinked chromosomes. Moreover, topoisomerase IV is a target of the 4-quinolones, antibacterial agents that had previously been thought to target only gyrase. The key event in quinolone action is reversible trapping of gyrase-DNA and topoisomerase IV-DNA complexes. Complex formation with gyrase is followed by a rapid, reversible inhibition of DNA synthesis, cessation of growth, and induction of the SOS response. At higher drug concentrations, cell death occurs as double-strand DNA breaks are released from trapped gyrase and/or topoisomerase IV complexes. Repair of quinolone-induced DNA damage occurs largely via recombination pathways. In many gram-negative bacteria, resistance to moderate levels of quinolone arises from mutation of the gyrase A protein and resistance to high levels of quinolone arises from mutation of a second gyrase and/or topoisomerase IV site. For some gram-positive bacteria, the situation is reversed: primary resistance occurs through changes in topoisomerase IV while gyrase changes give additional resistance. Gyrase is also trapped on DNA by lethal gene products of certain large, low-copy-number plasmids. Thus, quinolone-topoisomerase biology is providing a model for understanding aspects of host-parasite interactions and providing ways to investigate manipulation of the bacterial chromosome by topoisomerases.

1,436 citations