4.  Conformational Analysis of Some Hydrazinecarbothioamide Derivatives with in Vitro Antimicrobian Activity. 1. General Aspects

Authors: L. Ostopovici-Halip, R. Rad-Curpan and S. Funar-Timofei


Abstract:

In order to locate all preferred conformations which determine the biological behavior of a series of hydrazinecarbothioamide derivatives, a conformational search in vacuum and water has been performed. The set of low energy conformers has been obtained by applying the standard procedure of MacroModel module from the Schrödinger software package: first a new structure is generated and minimized and then the structure retention is evaluated based on the energy relative to that of the lowest energy conformers found so far in the search and with respect to redundancy with other generated structures. The conformational search method used in this study was the serial torsional sampling method, also known as Monte Carlo Multiple Minimum method. Conformational analysis of these derivatives suggests that these ligands could have many conformers that populate the low-energy minima on the potential energy surface characterized by a planar indole–thiosemicarbazone moiety and a chair shape for the saturated six-member rings (morpholine, piperidine, etc). Also, the formation of intramolecular hydrogen bonds has been noticed. The best conformers in vacuum and in water are similar but the potential energies are considerable lower in the aqueous environment.


Keywords: Hydrazinecarbothioamide; conformational search; Monte Carlo Multiple Minimum method; Schrödinger software

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