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• W1680694042 abstract "AbstractTetracyclines are an old class of molecules that constitute a broad-spectrum antibiotics. Since the first memberof tetracycline family were isolated, the clinical importance of these compounds as therapeutic and prophylacticagents against a wide range of infections has stimulated efforts to define their mode of action as inhibitors ofbacterial reproduction. We used three SAR methodologies for the analysis of biological activity of a set of 104tetracycline compounds. Our calculation were carried out using the semi-empirical Austin Method One (AM1)and Parametric Method 3 (PM3). Electronic Indices Methodology (EIM), Principal Component Analysis (PCA)and Artificial Neural Networks (ANN) were applied to the classification of 14 old and 90 new proposed derivativesof tetracyclines. Our results make evident the importance of EIM descriptors in pattern recognition and alsoshow that the EIM can be effectively used to predict the biological activity of Tetracyclines. 1 Introduction Tetracyclines (TC) are a set of compounds used in human therapy against a broad-spectrum of microbial agentssince 1947. They can be classified as low cost drugs with small side-effects being largely used by food industry andfor therapy in animals and plants [1]. TC present activity against Gram-positive and Gram-negative anaerobic andaerobic bacteria, mycrobacterium and several protozoan parasites [2]. Non-antibacterial effects as anti-inflammatory,immunosuppressive [3], antioxidant [4] and anticancer [5, 6] are also attributed to them.The excessive use of TC during years helped resistant bacteria proliferation, limiting then their clinical use. Morethan 30 TC resistance determinants have been described [7, 8] and several different TC resistance determinants havebeen identified in E. coli [9, 10, 11]. This emergence of resistant pathogens is becoming an increasingly importantproblem and it motivates the search for new TC variations and derivatives [12]. TC can be divided into two classes,the bacteriostatic typical TC and atypical TC, which are bactericidal and they exert their effects by promotingbacterial autolysis. Most probably due to their different modes of action, atypical TC have been shown to exertactivity against some TC resistant bacteria [13, 14].The chemistry of TC in solution is quite complicated [15] due to their ability to adopt different conformations,protonation states, and tautomeric forms, depending on the conditions investigated [16]. TC and its analoguesundergo complex formation with a variety of the metal cations present in biological fluids [17, 18, 19, 20] and thisaffects their chemical as well as conformational equilibrium in solutions. Theoretical and experimental investigations1" @default.
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• W1680694042 date "2008-01-01" @default.
• W1680694042 modified "2023-09-27" @default.
• W1680694042 title "Structure-Activity Relationship Investigation of Some New Tetracyclines by Electronic Index Methodology" @default.
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