Conformational analysis of some hydrazinecarbothioamide derivatives with in vitro antimicrobial activity. 2. A case study for N-allyl-2-(5-fluoro-2-oxo-1-(piperidin-1-ylmethyl)indolin-3-ylidene) hydrazinecarbothioamide [articol]

Abstract

In the present study a conformational analysis has been performed for N-allyl-2-(5-fluoro-2-oxo-1-(piperidin-1-ylmethyl)indolin-3-ylidene) hydrazinecarbothioamide in order to determine the possible global and local minima on the potential energy surface (PES). The analysis has been carried out using molecular mechanics (AMBER96) and semiempirical (AM1 and PM3) methods and the results were compared to identify the best possible approach to be used for studying the conformational space of the title compound. Also, the ligand’s reorganization capacity and its conformational space have been investigated. The conformational analysis of the title compound has been carried out with Conformational Search Module implemented in HyperChem 7.5 software package. The initial geometry of the molecule was the standard one given bythe same software package and optimized with AMBER96 force field and AM1 semi-empirical method. This starting geometry has been further employed in subsequent calculations.