Computational approach on architecture and tailoring of organic metal complexes derived from streptomycin and Zn, Cd and Pb: antimicrobial effectiveness

Abstract

Streptomycin has been used to derive organic metal complexes (OMCs) after metallation with ZnCl 2 , CdCl 2 and PbCl 2 and characterized by elemental analysis, electronic and vibrational spectroscopy, 1 H and 13 C NMR, mass spectroscopy (time-of-flight MS), magnetic measurement, thermal decomposition analysis (TGA, DTA), molecular modeling and X-ray powder diffraction. OMCs are monomeric. Crystal system, lattice parameters, unit cell, particle size and volume of crystalline OMCs have been determined using X-ray powder diffraction pattern analysis. The geometries of complexes were optimized on the basis of molecular modeling. Kinetic parameters were computed from thermal analysis, confirming first-order kinetics. Molecular models have been optimized by MM2 calculations. Architecture and tailoring of the rationally designed and synthesized supramolecular models having covalent bonded oxygen or other molecular contacts extended through Huckel Charge Distribution in highest occupied molecular orbit (HOMO). Antimicrobial effectiveness of OMCs has been reported.

Computational Explorations and Interpretation of Bonding in Metallopharmaceutical for a Thorough Understanding at the Quantum Level

“…These advanced analyses were also executed for detecting the binding abilities of a ligand which is depending on the affinities, stability of metal-ligand complexes, electron transfer, and substitution rates. 9 These tactics are enhancing the possibilities to predict their structures and detecting the biological impact. Computational analysis is a scientific route for noting the specifics of originating perceptions fitted according to the strategy of sustainable chemical engineering to interpret the formed bonds during the formation of metallopharmaceuticals.…”

Estudo do comportamento térmico dos antibióticos aminoglicosí­deos estreptomicina e tobramicina

“…Os sítios de ligação dos metais na estreptomicina foram determinados por meio do modelo da superfície acessível ao solvente. As geometrias e moléculas em três dimensões foram apresentadas [34]. Cu 2+ e demonstra que essa coordenação pode alterar os efeitos farmacológicos no corpo humano [39].…”