Structure–activity trends analysis between amino acid compositions and minimal inhibitory concentrations of antimicrobial peptides

Abdelmajid Zouhir; Nabil Semmar

doi:10.1111/cbdd.14003

journal article Jan 10, 2022

Structure–activity trends analysis between amino acid compositions and minimal inhibitory concentrations of antimicrobial peptides

Abdelmajid Zouhir Nabil Semmar

Chemical Biology & Drug Design Vol. 99 No. 3 pp. 438-455 · Wiley

View at Publisher Save 10.1111/cbdd.14003

Abstract

AbstractAntimicrobial peptides (AMPs) provide large structural libraries of molecules with high variability of constitutional amino acids (AAs). Highlighting structural organization and structure–activity trends in such molecular systems provides key information on structural associations and functional conditions that could usefully help for drug design. This work presents link analyses between minimal inhibitory concentration (MIC) and different types of constitutionalAAsof anti‐Pseudomonas aeruginosa AMPs. This scope was based on a dataset of 328 published molecules. Regulation levels ofAAsinAMPswere statistically ordinated by correspondence analysis helping for classification of the 328AMPsinto nine structurally homogeneous peptide clusters (PCs 1‐9) characterized by high/low relative occurrences of differentAAs. Within eachPC, negative trends betweenMICandAAswere highlighted by iterated multiple linear regression models built by bootstrap processes (bagging).MICdecrease was linked to differentAAsthat varied withPCs: alcohol‐typeAAs(Thr,Ser) inCys‐rich and lowArg PCs(PCs 1‐3); basicAAs(Lys,Arg) inPro‐rich and lowVal PCs(PCs 4‐8);Trp(heterocyclicAA) inArg‐richPCs(PCs 6,7,9). AliphaticAAs(more particularlyGly) showedMICreduction effects in differentPCsessentially under interactive forms.

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Details

Published: Jan 10, 2022
Vol/Issue: 99(3)
Pages: 438-455
License: View

Authors

A

Abdelmajid Zouhir

Institut Supérieur des Sciences Biologiques Appliquées de Tunis University of Tunis El Manar Tunis Tunisia

N

Nabil Semmar

Laboratory of BioInformatics, bioMathematics and bioStatistics (BIMS) Pasteur Institute of Tunis University of Tunis El Manar Tunis Tunisia

Cite This Article

Abdelmajid Zouhir, Nabil Semmar (2022). Structure–activity trends analysis between amino acid compositions and minimal inhibitory concentrations of antimicrobial peptides. Chemical Biology & Drug Design, 99(3), 438-455. https://doi.org/10.1111/cbdd.14003

Structure–activity trends analysis between amino acid compositions and minimal inhibitory concentrations of antimicrobial peptides

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