Design and Bioactivity of Novel Antimicrobial Peptides and Its Computer Simulation with Phospholipid

doi:10.7503/cjcu20120476

Abstract

Abstract:

Linear and cyclic peptides with two bioactive sequences and peptides with single bioactive sequence were designed and synthesized, followed by the investigation of their antibacterial activities. The results showed that the antibacterial activity sequence was linear peptides>cyclic peptides>short peptides. Especially linear peptides Linear-KT and Linear-KS showed high antibacterial activity against Gram-negative and Gram-positive bacteria. The toxicities of Linear-KT and Linear-KS against normal cell were also investigated by MTT method. Linear-KS showed low cell toxicity, which is better than the positive control Polymyxin B, implying a potential further investigation and application. The interaction between peptides and an important component of bacterial cell membrane phosphatidylglycerol(DMPG) was investigated by computer simulation. The results indicated that the binding energy between peptides and DMPG shows linear peptides>cyclic peptides>short peptides, especially Linear-KT and Linear-KS with higher binding energy. Linear peptides with two bioactive sequence provide more positively charged amino acids, which bind to negatively charged phospholipid, leading to higher binding energy and stronger antibacterial activity. Simultaneously flexible conformation and the hydroxyl group on β-C of serine and threonine in Linear-KT and Linear-KS could form more hydrogen bonds with carbonyl group in phospholipid, which further increases the binding energy. The computer simulation method provides theoretical evidence for antibacterial activity of antimicrobial peptides to some extent.

Key words: Antimicrobial peptide, Antibacterial activity, Toxicity, Phosphatidylglycerol, Computer simulation

CLC Number:

O629.72
R966

TrendMD:

YU Lan-Lan, RAN Yu, BAI Xi-Xi, LI Ai-Rong, ZHU Yan-Yan, QIN Yun, QU Ling-Bo. Design and Bioactivity of Novel Antimicrobial Peptides and Its Computer Simulation with Phospholipid[J]. Chem. J. Chinese Universities, 2012, 33(12): 2681.

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Design and Bioactivity of Novel Antimicrobial Peptides and Its Computer Simulation with Phospholipid

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