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Molecular docking studies of Nigella sativa L and Curcuma xanthorrhiza Roxb secondary metabolites against histamine N-methyltransferase with their ADMET prediction

  • Ahmad Dzulfikri Nurhan , Maria Apriliani Gani , Aniek Setiya Budiatin , Siswandono Siswodihardjo and Junaidi Khotib EMAIL logo
Published/Copyright: June 25, 2021

Abstract

Objectives

Histamine N-methyltransferase (HNMT) is an enzyme that plays a crucial role in the inactivation of histamine in central nervous system, kidneys and bronchi. Inhibition of HNMT is known to have a potential role in treating attention-deficit hyperactivity disorder, memory impairment, mental illness and neurodegenerative illnesses. Therefore, to find potential compounds that could be developed as novel HNMT inhibitors, this study conducted an in silico study of the secondary metabolites of Nigella sativa L and Curcuma xanthorrhiza Roxb.

Methods

In this study, we conducted a molecular docking study of 36 secondary metabolites of N. sativa L and 26 secondary metabolites of C. xanthorrhiza Roxb using an in silico approach targeting HNMT protein (PDB ID: 2AOT) using AutoDockVina software. The prediction of ADMET characteristics was done using the pkCSM Online Tool.

Results

This study obtained one metabolite from N. sativa L (longifolene) and seven metabolites from C. xanthorrhiza Roxb {(+)-beta-atlantone, humulene epoxide, (−)-beta-curcumene, (E)-caryophyllene, germacrone, (R)-(−)-xanthorrhizol, and (−)-beta-caryophyllene epoxide} which were predicted to have potential to be developed as HNMT inhibitors.

Conclusions

This study found several secondary metabolites of N. sativa L and C. xanthorrhiza Roxb which had activity as HNMT inhibitors. This research can likewise be utilized as a basis for further research, both in vitro, in vivo, and clinical trials related to the development of secondary metabolites from N. sativa L and C. xanthorrhiza Roxb as novel HNMT inhibitor compounds.


Corresponding author: Junaidi Khotib, Department of Clinical Pharmacy, Faculty of Pharmacy, Airlangga University, Surabaya, Indonesia, Phone: +6281331840710, E-mail:

Funding source: Ministry of Education and Culture

Award Identifier / Grant number: 722/UN3.14/PT/2020

Acknowledgments

The authors thank the Department of Clinical Pharmacy, Faculty of Pharmacy, University of Airlangga and Department of Pharmaceutical Chemistry, Faculty of Pharmacy University of Airlangga for all support during research.

  1. Research funding: This research was funded by the Ministry of Education and Culture at PDUPT 2020 (Grant no. 722/UN3.14/PT/2020).

  2. Author contributions: All authors have accepted responsibility for the entire content of this manuscript and approved its submission.

  3. Competing interests: The authors state no conflict of interest.

  4. Informed consent: Not applicable.

  5. Ethical approval: Not applicable.

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Received: 2020-11-27
Accepted: 2021-01-29
Published Online: 2021-06-25

© 2021 Walter de Gruyter GmbH, Berlin/Boston

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