STRUCTURAL INVESTIGATIONS AND STRUCTURE-ACTIVITY RELATIONSHIPS IN A SERIE OF NEW ANTIBIOTIC 16- MEMBERED MACROLIDES

Salah   Belaidi; Maroua  Fattouche; Touhami  Lanez

doi:10.4314/jfas.1355

Authors

Salah Belaidi Group of Computational and Pharmaceutical Chemistry, Laboratory of Molecular Chemistry and Environment, University of Biskra, BP 145 Biskra 07000, Algeria
Maroua Fattouche Group of Computational and Medicinal Chemistry, LMCE Laboratory, Department of Chemistry, Faculty of Exact Sciences, Biskra University, Biskra 07000, Algeria.
Touhami Lanez VTRS Laboratory, University of Echahid Hamma Lakhdar, B.P.789, 39000, El Oued, Algeria

DOI:

https://doi.org/10.4314/jfas.1355

Keywords:

16-membered macrolide, SAR, molecular mechanics, molecular dynamics, Boltzmann distribution

Abstract

This study is a fundamental research on the structure- activity relationships in 16-membred macrolides. It is based on the molecular modelling (molecular mechanics, molecular dynamics, distribution de Boltzmann, PM3, SAR,). We defined the structural motives intervening in antibiotic macrolide properties. The compounds substituted in positions (C2, C4, C8, and C15) are the most stables and the less stable is substituted in C12. The rokitamycine which has the most elevated value of partition coefficient: 3.06. This antibiotic is lipophilic, so it has good permeability across the biological membrane, better fixation on plasma proteins and elimination by metabolic route.

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STRUCTURAL INVESTIGATIONS AND STRUCTURE-ACTIVITY RELATIONSHIPS IN A SERIE OF NEW ANTIBIOTIC 16- MEMBERED MACROLIDES

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