Conformational, Toxic, Physicochemical and Molecular Docking Analysis of the Anticancer Acalabrutinib Molecule

Sefa Çelik; A. Demet Demirag; Samet Arslan; Ayşen Özel; Sevim Akyüz

doi:10.56171/ojn.1004702

EN TR

Conformational, Toxic, Physicochemical and Molecular Docking Analysis of the Anticancer Acalabrutinib Molecule

Abstract

Acalabrutinib is an inhibitor of Bruton's tyrosine kinase (BTK) activity and prevents the activation of the B-cell antigen receptor (BCR) signaling pathway. For having these properties acalabrutinib recently was approved for medical use as an anticancer drug. Determining the conformational properties of a bioactive molecule is necessary to reveal its bioactivity. For this reason, the conformational states of the acalabrutinib were examined first. The AM1, a semi-experimental method, was used to examine the stable conformations of the acalabrutinib molecule. Nine lowest energy conformers of the acalabrutinib molecule were determined and their relative energies were calculated. Afterwards, the interactions of the most stable conformer of acalabrutinib with DNA and integrin were examined by docking simulations, and the most active interaction sites and binding affinities were determined.

Keywords

Acalabrutinib, Conformational analysis, Anticancer, Molecular Docking Analysis, Physicochemical Features

Supporting Institution

IOCENS Gümüşhane University International Online Conference on ENGINEERING and NATURAL SCIENCES

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Details

Primary Language

English

Subjects

Engineering, Chemical Engineering

Journal Section

Research Article

Authors

Sefa Çelik
0000-0001-6216-1297
Türkiye

A. Demet Demirag ^*
0000-0002-9609-9150
Türkiye

Samet Arslan
0000-0003-2164-3905
Türkiye

Ayşen Özel
0000-0002-8680-8830
Türkiye

Sevim Akyüz
0000-0003-3313-6927
Türkiye

Publication Date

June 17, 2022

Submission Date

October 5, 2021

Acceptance Date

December 12, 2021

Published in Issue

Year 2022 Volume: 7 Number: 1

DOI

https://doi.org/10.56171/ojn.1004702

IZ

https://izlik.org/JA46EN68AZ

APA

Çelik, S., Demirag, A. D., Arslan, S., Özel, A., & Akyüz, S. (2022). Conformational, Toxic, Physicochemical and Molecular Docking Analysis of the Anticancer Acalabrutinib Molecule. Open Journal of Nano, 7(1), 1-9. https://doi.org/10.56171/ojn.1004702

AMA

1.Çelik S, Demirag AD, Arslan S, Özel A, Akyüz S. Conformational, Toxic, Physicochemical and Molecular Docking Analysis of the Anticancer Acalabrutinib Molecule. Open J. Nano. 2022;7(1):1-9. doi:10.56171/ojn.1004702

Chicago

Çelik, Sefa, A. Demet Demirag, Samet Arslan, Ayşen Özel, and Sevim Akyüz. 2022. “Conformational, Toxic, Physicochemical and Molecular Docking Analysis of the Anticancer Acalabrutinib Molecule”. Open Journal of Nano 7 (1): 1-9. https://doi.org/10.56171/ojn.1004702.

EndNote

Çelik S, Demirag AD, Arslan S, Özel A, Akyüz S (June 1, 2022) Conformational, Toxic, Physicochemical and Molecular Docking Analysis of the Anticancer Acalabrutinib Molecule. Open Journal of Nano 7 1 1–9.

IEEE

[1]S. Çelik, A. D. Demirag, S. Arslan, A. Özel, and S. Akyüz, “Conformational, Toxic, Physicochemical and Molecular Docking Analysis of the Anticancer Acalabrutinib Molecule”, Open J. Nano, vol. 7, no. 1, pp. 1–9, June 2022, doi: 10.56171/ojn.1004702.

ISNAD

Çelik, Sefa - Demirag, A. Demet - Arslan, Samet - Özel, Ayşen - Akyüz, Sevim. “Conformational, Toxic, Physicochemical and Molecular Docking Analysis of the Anticancer Acalabrutinib Molecule”. Open Journal of Nano 7/1 (June 1, 2022): 1-9. https://doi.org/10.56171/ojn.1004702.

JAMA

1.Çelik S, Demirag AD, Arslan S, Özel A, Akyüz S. Conformational, Toxic, Physicochemical and Molecular Docking Analysis of the Anticancer Acalabrutinib Molecule. Open J. Nano. 2022;7:1–9.

MLA

Çelik, Sefa, et al. “Conformational, Toxic, Physicochemical and Molecular Docking Analysis of the Anticancer Acalabrutinib Molecule”. Open Journal of Nano, vol. 7, no. 1, June 2022, pp. 1-9, doi:10.56171/ojn.1004702.

Vancouver

1.Sefa Çelik, A. Demet Demirag, Samet Arslan, Ayşen Özel, Sevim Akyüz. Conformational, Toxic, Physicochemical and Molecular Docking Analysis of the Anticancer Acalabrutinib Molecule. Open J. Nano. 2022 Jun. 1;7(1):1-9. doi:10.56171/ojn.1004702

Cited By

Molecular Docking Study of Midostaurin, an Effective Drug in the Treatment of Myeloid Leukemia

Open Journal of Nano

https://doi.org/10.56171/ojn.1102513

The Open Journal of Nano(OJN) deals with information related to (but not limited to) physical, chemical and biological phenomena and processes ranging from molecular to microscale structures.

All publications in The Open Journal of Nano are licensed under the Attribution-NonCommercial 4.0 International (CC BY-NC 4.0) license.

Conformational, Toxic, Physicochemical and Molecular Docking Analysis of the Anticancer Acalabrutinib Molecule

Abstract

Keywords

Antikanser Acalabrutinib Molekülünün Konformasyonel, Toksik, Fizikokimyasal ve Moleküler Kenetlenme Analizi

Abstract

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Molecular Docking Study of Midostaurin, an Effective Drug in the Treatment of Myeloid Leukemia