Ligand-Based Virtual Screening, Parallel Solution-Phase and Microwave-Assisted Synthesis as Tools to Identify and Synthesize New Inhibitors of Mycobacterium tuberculosis
作者： Fabrizio Manetti , Matteo Magnani , Daniele Castagnolo , Laura Passalacqua , Maurizio Botta
关键词:
摘要: In an attempt to identify new inhibitors of the growth Mycobacterium tuberculosis (MTB), causative agent tuberculosis, a procedure for generation, design, and screening ligand-based virtual library was applied. This used both in silico protocol centered on recursive partitioning (RP) model described herein, pharmacophoric antitubercular agents previously generated by our research group. Two candidates emerged from databases commercially available compounds, characterized minimum inhibitory concentration (MIC) 25 μg mL−1. Based these two series derivatives were synthesized parallel solution-phase microwave-assisted synthesis, leading enhanced antimycobacterial activity. During design attention focused efficient allocation resources with aim reducing overall costs associated calculation synthesis.
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