Synthesis, crystal structure, DFT, Hirshfeld surface analysis, energy framework, docking and molecular dynamic simulations of ( <i>E</i> )-4-(4-methylbenzyl)-6-styrylpyridazin-3( <i>2H</i> )-one as anticancer agent-Reference-Cited by-同舟云学术

Synthesis, crystal structure, DFT, Hirshfeld surface analysis, energy framework, docking and molecular dynamic simulations of ( E )-4-(4-methylbenzyl)-6-styrylpyridazin-3( 2H )-one as anticancer agent

Published:2023-01-09 Issue:21 Volume:41 Page:11578-11597
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

El Kalai Fouad¹,Çınar Emine Berrin²,Sert Yusuf³,Alhaji Isa Mustafa⁴,Lai Chin-Hung⁵⁶,Buba Fatimah⁷,Dege Necmi²,Benchat Noureddine¹,Karrouchi Khalid⁸^ORCID

Affiliation:

1. Laboratory of Applied Chemistry and Environment (LCAE), Department of Chemistry, Faculty of Sciences, Mohammed I University, Oujda, Morocco

2. Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, Samsun, Turkey

3. Sorgun Vocational School, Science and Art Faculty-Department of Physics, Yozgat Bozok University, Yozgat, Turkey

4. Department of Microbiology, Faculty of Sciences, University of Maiduguri, Maiduguri, Nigeria

5. Department of Medical Applied Chemistry, Chung Shan Medical University, Taichung, Taiwan

6. Department of Medical Education, Chung Shan Medical University Hospital, Taichung, Taiwan

7. Department of Biochemistry, Faculty of Sciences, University of Maiduguri, Maiduguri, Nigeria

8. Laboratory of Analytical Chemistry and Bromatology, Team of Formulation and Quality Control of Health Products, Faculty of Medicine and Pharmacy, Mohammed V University in Rabat, Rabat, Morocco

Funder

the National Center for High-performance Computing

Mohammed I University of Oujda, Mohammed V University and Ondokuz Mayıs University

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2022.2164796

Reference71 articles.

1. Structure Based Multitargeted Molecular Docking Analysis of Selected Furanocoumarins against Breast Cancer

2. Discovery of 6-Oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1(6H)-pyridazinebutanoic Acid (FK 838): A Novel Non-Xanthine Adenosine A1 Receptor Antagonist with Potent Diuretic Activity