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Updated: Jan 21, 2026

A Modeling and Simulation Method for Preliminary Design of an Electro-Variable Displacement Pump
Published on: June 1, 2022
Design, synthesis and antimycobacterial activity of benzoxazinone derivatives and open-ring analogues: Preliminary
Daniele Zampieri1, Maria Grazia Mamolo1, Julia Filingeri1
1Department of Chemistry and Pharmaceutical Sciences, University of Trieste, P.le Europa 1-Via Giorgeri 1, 34127 Trieste, Italy.
Abstract:
This study examines in depth benzoxazine nucleus for antimycobacterial property. We synthesized some benzoxazin-2-one and benzoxazin-3-one derivatives, which were tested for activity against a panel of Mycobacterium tuberculosis (Mtb) strains, including H37Ra, H37Rv and some resistant strains. Several compounds displayed a high antimycobacterial activity and the three isoniazid analogue derivatives 8a-c exhibited a MIC range of 0.125-0.250 μg/mL (0.37-0.75 μM) against strain H37Ra, therefore lower than the isoniazid reference drug. Two benzoxazin-2-one derivatives, 1c and 5j, together with isoniazid-analogue compound 8a, also revealed low MIC values against resistant strains and proved highly selective for mycobacterial cells, compared to mammalian Vero cells. To predict whether molecule 8a is able to interact with the active site of InhA, we docked it into the crystal structure; indeed, during the molecular dynamic simulation the compound never left the protein pocket. The more active compounds were predicted for ADME properties and all proved to be potentially orally active in humans.
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