In Silico Pharmacology

, 6:3 | Cite as

Molecular docking and ADME properties of bioactive molecules against human acid-beta-glucosidase enzyme, cause of Gaucher’s disease

  • Vijayakumar Subramaniyan
  • Sathiya Mathiyalagan
  • Arulmozhi Praveenkumar
  • Prabhu Srinivasan
  • Manogar Palani
  • Vinothkannan Ravichandran
  • Parameswari Nallasamy
Original Research


Gaucher disease is one of the common lysosomal storage diseases widespread all over the world. It is divided into three types such as type 1 (non-neuropathic), type 2 (acute infantile neuropathic) and type 3 (chronic neuropathic). This is caused by the deficiency of glucocerebrosidases from the midpoint nervous system. Recent years, computational tools are very important and play a vital role in identifying new leads for disease treatment. This study was performed to screen the effective bioactive molecules against glucocerebrosidases. In this study, Molecular docking and ADME profiles of bioactive molecules were found with the help of Schrödinger software. Results showed that, (−)-epicatechin are having best docking score and good binding affinity than other ligands. Hence, we concluded that the (−)-epicatechin may be a better drug candidate for gaucher disease which can be explored further.


Acid β-glucosidase Bioactive molecules Molecular docking ADME profile 


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  • Vijayakumar Subramaniyan
    • 1
  • Sathiya Mathiyalagan
    • 1
    • 2
    • 3
  • Arulmozhi Praveenkumar
    • 1
    • 2
    • 3
  • Prabhu Srinivasan
    • 1
  • Manogar Palani
    • 1
  • Vinothkannan Ravichandran
    • 2
  • Parameswari Nallasamy
    • 3
  1. 1.Computational Phytochemistry Lab, P.G. and Research Department of Botany and MicrobiologyA.V.V.M. Sri Pushpam College (Autonomous)Thanjavur (Dt)India
  2. 2.State Key Laboratory of Microbial Technology, Helmholtz Institute of Biotechnology, School of Life ScienceShandong UniversityJinanPeople’s Republic of China
  3. 3.Department of ZoologyArulmigu Palani Andavar College of Arts and CulturePalaniIndia

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