A curious conformational property of 2-amino-4-thiazolyl-methoxyimino polymers exhibiting activity against HIV-1 reverse transcriptase

作者：Kill Karolina A; Smith Angela C; Mizdalo Tina; Al Mahrouq Emaa Hasan; Nidhi; Boyd Donald B^*

来源：Structural Chemistry, 2012, 23(1): 137-145.

DOI：10.1007/s11224-011-9853-5

• Conformational analysis
• (Z)-2-(Methoxyimino)-N-2-(2-iminoethyl)thiazol-4-yl)acetamide polymers
• HIV-1 reverse transcriptase inhibition
• Buildup procedure
• MMFF force field

The polymer formed from degradation of third-generation cephalosporin antibacterials is an inhibitor of HIV-1 reverse transcriptase. The polymer has a (Z)-2-(methoxyimino)-N-(2-iminoethyl)acetamide backbone linking thiazolyl rings. We used molecular modeling to investigate the three-dimensional structure of the polymer. Oligomers were constructed by a Scheraga-type buildup procedure. Energy minimization calculations were performed by molecular mechanics using the MMFF force field. Helical conformations are formed by the polymer. The implications of this discovery are discussed in relation to biological activity.

• 出版日期2012-2