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Metal Complexes of Penicillin and Cephalosporin Antibiotics

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Metal Complexes of Penicillin and Cephalosporin Antibiotics I METAL COMPLEXES OF PENICILLIN AND CEPHALOSPORIN ANTIBIOTICS A thesis submitted to THE UNIVERSITY OF CAPE TOWN in fulfilment of the requirement$ forTown the degree of DOCTOR OF PHILOSOPHY Cape of by GRAHAM E. JACKSON University Department of Chernis try, University of Cape Town, Rondebosch, Cape, · South Africa. September 1975. The copyright of th:s the~is is held by the University of C::i~r:: To\vn. Reproduction of i .. c whole or any part \ . may be made for study purposes only, and \; not for publication. The copyright of this thesis vests in the author. No quotation from it or information derived from it is to be published without full acknowledgementTown of the source. The thesis is to be used for private study or non- commercial research purposes only. Cape Published by the University ofof Cape Town (UCT) in terms of the non-exclusive license granted to UCT by the author. University '· ii ACKNOWLEDGEMENTS I would like to express my sincere thanks to my supervisors: Dr. L.R. Nassimbeni, Dr. P.W. Linder and Dr. G.V. Fazakerley for their invaluable guidance and friendship throughout the course of this work. I would also like to thank my colleagues, Jill Russel, Melanie Wolf and Graham Mortimor for their many useful conrrnents. I am indebted to AE & CI for financial assistance during the course of. this study. iii ABSTRACT The interaction between metal"'.'ions and the penici l)in and cephalosporin antibiotics have been studied in an attempt to determine both the site and mechanism of this interaction. The solution conformation of the Cu(II) and Mn(II) complexes were determined using an n.m.r, line broadening, technique. The ... ligands benzylpenicillin, 6-aminopenicillanic acid, cephalothin, cephalexin, ampicillin and thiaproline were used to study the effect of structural changes in the ligand on the structure of the comple}~. The stability constants of several metal-ions/penicillin complexes were determined potentiometrically. These were correlated with stability constants determined for several related complexes. Finally the kinetics of the Ni(II) substitution reaction with 'benzylpenicillin, penicilloic acid, ampicillin and thiaproline was studied. iv STRUCTURAL FORMULAE OF LIGANDS INVESTIGATED PENICILLINS H~,/~'¥ 7 ----~ N~~ 0 ~COOH Compound R 6-amino-penicillanic acid H Benzylpenicillin Phenoxymethylpenicillin C6IJ 5•0•CH2•GO• Ampicillin CsUs•CH(NH2) •CO- CEPHALOSPORINS s A.NH 1 2 #'--8 --Ns 0 COOH Compound !l. -,R2 CephB.lothin . CH2CO- CH3•CO•O- Cephalexin C6H5CH(NHz)CO- Ji 7-amino-cephalosporanic acid H CH3•CO·O- v s C6H5CH2CO·NH (s HN HN HO 0 ' COOH COOH Penicilloic Acid . Thiaproline H H ~o H c \OH N H Pyrrole-2-carboxylic acid C6H 5·CO·NH·CH 2 ·COOH Hippuric Acid vi GLOSSARY OF SYMBOLS A/fl hyperfine coupling constant. a distance of closest approach of two ions. a effective radius of complex. B1 power of observing r.f. field. overall formation constant. p ligand, q metal, r proton. sp,q,r = = = D dielectric constant of medium. EA activation energy of rotation. Elb characteristic T1 enhancement parameter. E2b characteristic T2 enhancement paramet~r~ f ratio of nuclei in bound and unbound state. g nuclear g factor. I nuclear spin quantum number. Ka · acid dissociation constant. Ki stepwise formation constant. k Boltzmann's constant. K equilibrium constant for formation of outer-sphere complex. OS kf formation rate constant. kd dissociative rate constant. Mo equilibrium magnetisation. N Avagadroe's number ~­ negative logarithm of ligand concentration. q number of bound ligand nuclei per metal-ion. r metal-proton internuclear distance. total electron spin. absolute temperature. longitudinal relaxation time. vii transverse relaxation time. i = 1,2 relaxation rate of bound site. T. 1.p i = 1,2 paramagnetic contribution to the relaxation rate. 'c dipolar correlation time. 'e scalar correlation time. 'M lifetime of bound state. rotational correlation time. electron spin relaxation time. viscosity of solvent. µ ionic strength. µ nuclear magnetic moment. lw line. width (in Hz) at half height. nuclear Lamor frequency. electron Lamor frequency. chemical shift of nucleus in bound state. charge on metal-ion. charge on ligand. average number of ligands bound per metal-ion. viii C 0 N T E N T S ACKNOWLEDGEMENTS ll ABSTRACT lll STRUCTURAL FORMULAE OF LIGANDS INVESTIGATED iv GLOSSARY OF SYMBOLS Vl CONTENTS .. .. .. viii 1. INTRODUCTION 1.1 The Penicillin and Cephalosporin Antibiotics 2 1.2 Properties necessary for antibiotic activity 6 1.3 Metals and Penicillin 8 1.4 Objectives of the Research 13 2. NUCLEAR MAGNETIC RELAXATION STUDIES 2.1 Introduction 17 2.2 Theory 18 2.2.1 Mechanism of Nuclear Spin Relaxat~on •. 19 2.2.2 Relaxation in Paramagnetic Systems 20 2.2.3 Effect of Chemical Exchange on Relaxation Rates . .. ' . .. 23 2.2.4 Temperature Dependence of Relaxation Rates • . • • 25 2.2.5 Evaluation of Tc 27 2.2.6 Extraneous Factors which Affect Relaxation Times 30 ix 2.2.7 Calculation of Relative Internuclear Distances 30 2.3 Results and Discussion .• . .. .. .. .. 32 2.3.1 Pyrrole-2-Carboxylic acid/Mn(!!) 32 2.3.2 Thiaproline - Cu(II)/Mn(II) 38 ' 2.3.3 Benzylpenicillin and 6APA/Mn(II)/Cu(II). 46 2.3.4 Cephalothin/Cu(II) . .. .. 54 2.3.5 Ampicillin and Cephalexin/Cu(Il) 56 2.4 General Discussion 61 2.5 Experimental 63 3. POTENTIOMETRIC STUDIES 3.1 Introduction 66 3.2 Theory .. 76 3.3 Results and Interpretations 82 3.3.1 Thiaproline 82 3.3.2 Hippuric acid 94 3.3.3 Penicillin 102 3.3.4 Penicilloic acid 106 3.4 Experimental .. .. 112 4. KINETIC STUDY 4.1 Introduction to Kinetics of Ni(ir) Substitution Reactions .. 119 4.2 Results and Interpretations 129 x 4.2.1 Penicilloic acid, Ampicillin and Thiaproline 129 4.2.2 Benzylpenicillin .. 140 4.3 Discussion 143 4.4 Experimental . ' 148 5. DISCUSSION 149 APPENDIX .. 167 REFERENCES 172 1 CHAPTER 1 INTRODUCTION 2 1.1 The Penicillin and Cephalosporin Antibiotics. In 1928 an English bacteriologist, Alexander Fleming, noted that a mould, a penicillium species, had growth inhibiting properties against a number of pathogenic bacteria1 • To the antibacterial culture fluid he gave the name 'penicillin'. Since then an unprecidented amount of work has been done on the isolation, characterisation, and manufacture of penicillins. The discovery of penicillin in turn stimulated an intensive search for other antibiotics resulting in the discovery of chloramphenicol, the tetracyclines and a whole host of other clinically less important antibiotics. One of the last antibiotics which arose from this screening search was cephalosporin2, which is closely related to the penicillins, having a four-membered ~-lactam ring, but instead of the five-membered thiazolidine ring, is fused to a six-membered thiazin ring. Fo.llowing on from the discovery of these antibiotics the mechanism whereby they inhibit cell growth has been extensively studied. It has been found that the tetracyclines etc. inhibit DNA synthesis while the penicillins and cephalosporins inhibit bacterial cell wall synthesis. Bacterial cell walls consist of glycan strands in which two sugars, acetylglucosamine and acetylmuramic acid strictly alternate3. From the acetylmuramic acid residues tetrapeptide strands branch off and are cross linked to similar branches of neighbouring glycan strands providing the cell wall with a woven type structure, which is 3 . responsible for its strength. The cross linkages are provided by interpeptide bridges which are to some extent a function of the genus of the bacterium. The case for S. aureus is depicted in Fig. 1.1. During cell wall synthesis the cross-linking of the glycan strands is .. · perfqrmed by a transpeptidase enzyme and occurs during the last stages of cell wall synthesis. It is this step that is inhibited by penicillin. The mechanism of bacterial cell wall synthesis and in ·particular the last stage of this synthesis the transpeptidisation has been closely studied.. The reaction sequence is given in Fig. 1.2. Via a transpeptidase enzyme the terminal anino group of an interpeptide bridge attacks the terminal alanine-alanine residues of an adjacent tetrapeptide string forming a bridge between the two glycan strands and eliminating the terminal D-alanine residue. FIG. 1.1 STRUCTURE OF PEPTOGLYCAN STRANDS OF S. AUREUS. -X y x y x y- I I I 0 / /~ /' x- x- -Y ,, 8I \ 1 ( ( 4 FIG. 1. 2 REACTION SEQUENCE FOR TRANSPEPTIDATION OF PEPTIDOGLYCAN STRANDS. GLYCOPEPTIDE GLYCOPEPTIDE I I Mur NAc Mur NAc I I L-Ala L-Ala I I D-Glu D-Glu I I L- Lys-Gly·Gly·Gly·Gly·Gly L- Lys - Gly ---- I j D-Ala D-Ala l I D-Ala D-Ala GLYCOPEPTIDE I Mur NAc I L-Ala I D-Glu D-Glu · · I I ·Gly-Ala- Lys- Gly·Gly·Gly·Gly·Gly -Ala-Lys - 5 Tripper and Strominger4 have proposed that penicillin resembles the n~alanine-alanine end of the tetrapeptide string, and as such reacts with the transpeptidase enzyme thereby inhibiting it. However, when comparing stereo drawings of the two the resemblance is not that marked. Lees has therefore made the suggestion that instead of resembling the alanine-alanine residues the penicillin molecule actually resembles an activated conformation of these two residues. The mechanism of action of the transpeptidase enzyme is then suggested to be that it binds the alanine-alanine residues and in so doing distorts the peptide bond between them making it more susceptible to nucleophilic attack. After cleavage of the peptide bond, by a suitably placed thiol group of the enzyme, the terminal alanine residue is released. Finally the thio-ester thus formed reacts with the terminal amino group of the interpeptide string forming a bridge between the glycan strands, regenerating the enzyme. Penicillin inhibits transpeptidisation by mimicking the alanine­ alanine residues and irreversibly binding the enzyme, thus inactivating it.
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