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Identification and Evaluation of Inhibitors of Lipase from Malassezia restricta using Virtual High-Throughput

Shahid Ali1, Faez Iqbal Khan2, Taj Mohammad3

  • 1School of Food Science and Engineering, South China University of Technology, Guangzhou 510640, China. ali.ali.md111@gmail.com.

International Journal of Molecular Sciences
|February 21, 2019
PubMed

Insights

Researchers identified natural compounds that inhibit Malassezia restricta lipase (Mrlip1), a key factor in dandruff. These compounds show promise as potential new therapies for dandruff and seborrheic dermatitis.

Area of Science:

  • Biochemistry and Molecular Biology
  • Dermatology
  • Computational Chemistry

Background:

  • Lipase from *Malassezia restricta* (Mrlip1) is implicated in the pathogenicity of dandruff and seborrheic dermatitis.
  • Mrlip1 is a potential therapeutic target for treating these common skin conditions.

Purpose of the Study:

  • To identify natural bioactive inhibitors of Mrlip1 using structure-based virtual screening.
  • To analyze the binding patterns and interaction mechanisms of potential inhibitors with Mrlip1.

Main Methods:

  • Structure-based virtual screening of the Zinc and Traditional Chinese Medicine databases.
  • Molecular dynamics (MD) simulations (100 ns) of enzyme-inhibitor complexes.
  • Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA) calculations for binding energy estimation.

Main Results:

  • Three natural compounds (ZINC85530919, ZINC95914464, ZINC85530320) with superior affinity and specificity for Mrlip1 were identified.
  • MD simulations revealed that these compounds bind to the active site, inducing conformational changes.
  • MMPBSA studies indicated stronger average binding energies for Mrlip1-ZINC85530919 and Mrlip1-ZINC95914464 complexes.

Conclusions:

  • The identified natural compounds are promising lead drug candidates targeting Mrlip1.
  • This study provides a foundation for developing novel therapeutics for dandruff and related skin diseases.
Keywords:
Malassezia restrictaZinc databaseanti-dandruffdrug design and discoverylipasemolecular dynamics simulationtraditional Chinese medicine

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