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

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Abstract

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.

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Authors and Affiliations

  1. Computational Phytochemistry Lab, P.G. and Research Department of Botany and Microbiology, A.V.V.M. Sri Pushpam College (Autonomous), Poondi, Thanjavur (Dt), Tamil Nadu, 613 503, India

    Vijayakumar Subramaniyan, Sathiya Mathiyalagan, Arulmozhi Praveenkumar, Prabhu Srinivasan & Manogar Palani

  2. State Key Laboratory of Microbial Technology, Helmholtz Institute of Biotechnology, School of Life Science, Shandong University, Jinan, People’s Republic of China

    Sathiya Mathiyalagan, Arulmozhi Praveenkumar & Vinothkannan Ravichandran

  3. Department of Zoology, Arulmigu Palani Andavar College of Arts and Culture, Palani, Tamil Nadu, India

    Sathiya Mathiyalagan, Arulmozhi Praveenkumar & Parameswari Nallasamy

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  1. Vijayakumar Subramaniyan
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  2. Sathiya Mathiyalagan
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  3. Arulmozhi Praveenkumar
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  4. Prabhu Srinivasan
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Correspondence to Vijayakumar Subramaniyan.

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Subramaniyan, V., Mathiyalagan, S., Praveenkumar, A. et al. Molecular docking and ADME properties of bioactive molecules against human acid-beta-glucosidase enzyme, cause of Gaucher’s disease. In Silico Pharmacol. 6, 3 (2018). https://doi.org/10.1007/s40203-018-0039-3

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