Structure-Based Multi-Targeted Molecular Docking and Dynamic Simulation of Soybean-Derived Isoflavone Genistin as a Potential Breast Cancer Signaling Proteins Inhibitor

Life · 11 authors, 8 centres

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TL;DR

It found that genistin showed strong predicted binding to four target proteins, suggesting it may be a potential anticancer agent.

Full summary

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The primary results indicated that genistin demonstrated favorable predicted binding energy to four of the seven targets, with the highest scores against Breast cancer antigen 15.3 (−7.0 kcal/mol), Ubiquitin-like protein activation complex (−9.5 kcal/mol), Glycoprotein Mucin 1 (−8.8 kcal/mol), and ER-alpha (−8.8 kcal/mol). MD simulations were performed to validate the best docking scores. The study is purely computational, lacking in vitro or in vivo validation, and represents a preliminary screening. The authors conclude that genistin is a possible anticancer agent candidate, specifically highlighting its potential against Breast cancer antigen 15.3, and suggest that further experimental studies are needed.

STUDY TYPE

other

SPECIALTY

oncology

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AI pipeline

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100% · A

ORIGINAL PAPER

PMC10455564

Structure-Based Multi-Targeted Molecular Docking and Dynamic Simulation of Soybean-Derived Isoflavone Genistin as a Potential Breast Cancer Signaling Proteins Inhibitor

Life

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ABSTRACT

Abstract Globally, breast cancer (BC), the second-biggest cause of cancer death, occurs due to unregulated cell proliferation leading to metastasis to other parts of the human organ. Recently, the exploration of naturally derived anticancer agents has become popular due to their fewer adverse effects. Among the natural products, soybean is a very well-known legume that contains important bioactive compounds such as diadazine, glycetin, genistein, and genistin. Therefore, keeping its therapeutic potential in mind, multi-targeted molecular docking and simulation studies were conducted to explore the potential role of soybean-derived isoflavone genistin against several breast cancer-signaling proteins (ER-alpha, ER-Beta, collapsin response mediator protein 2, CA 15-3, human epidermal growth factor receptor 2). A comparative study of the genistin-protein docked complex was explored to investigate its potential role in BC. The molecular binding energy (∆G) of the docked complex was calculated along with ADMET properties. The molecular docking score of genistin with ubiquitin-like protein activation complex-a type of Cancer Antigen (CA) 15.3 (PDB ID-2NVU, 5T6P, and 1YX8) showed the highest binding energy, ranging from −9.5 to −7.0 Kcal/mol, respectively. Furthermore, the highest docking scores of the complex were additionally put through molecular dynamics (MD) simulation analysis. MD simulations of the selected complex were performed at 100 ns to study the stability of the genistin-ubiquitin-like protein CA 15.3 complex, which appeared to be quite stable. Additionally, the ADMET study demonstrated that genistin complies with all drug-likeness standards, including Lipinski, Egan, Veber, Ghose, and Muegge. Therefore, based on the results, genistin can be considered as one of the potential drugs for the management and treatment of BC. In addition, the obtained results suggest that genistin could pave the way for new drug discovery to manage breast cancer and has potential in the development of nutraceuticals. Keywords: cancer, breast cancer-signaling proteins, molecular dynamics, isoflavone compounds, genistin, cancer antigen

CITATION EXPORT

Abd Elmoneim O Elkhalifa, Eyad Al-Shammari, Mohammed Kuddus et al.. Structure-Based Multi-Targeted Molecular Docking and Dynamic Simulation of Soybean-Derived Isoflavone Genistin as a Potential Breast Cancer Signaling Proteins Inhibitor. Life. (2023). https://doi.org/10.3390/life13081739

AUTHORS

11 · 8 CENTRES

Abd Elmoneim O Elkhalifa, Eyad Al-Shammari, Mohammed Kuddus, Mohd Adnan, Manojkumar Sachidanandan, Amir Mahgoub Awadelkareem, Malak Yahia Qattan, Mohammad Idreesh Khan, Sanaa Ismael Abduljabbar, Mirza Sarwar Baig, Syed Amir Ashraf

1Department of Clinical Nutrition, College of Applied Medical Sciences, University of Ha’il, Ha’il P.O. Box 2440, Saudi Arabia; [email protected] (A.E.O.E.); [email protected] (E.A.-S.); [email protected] (A.M.A.)
2Department of Biochemistry, College of Medicine, University of Ha’il, Ha’il P.O. Box 2440, Saudi Arabia; [email protected]
3Department of Biology, College of Science, University of Ha’il, Ha’il P.O. Box 2440, Saudi Arabia; [email protected]
4Department of Oral Maxillofacial Surgery and Diagnostics, College of Dentistry, University of Ha’il, Ha’il P.O. Box 2440, Saudi Arabia; [email protected]
5Health Sciences Departments, College of Applied Studies and Community Service, King Saud University, Riyadh 11451, Saudi Arabia; [email protected]
6Department of Clinical Nutrition, College of Applied Health Sciences in Ar Rass, Qassim University, Ar Rass 51921, Saudi Arabia; [email protected]
7Microbial and Pharmaceutical Biotechnology Laboratory, Department of Pharmacognosy & Phytochemistry, School of Pharmaceutical Education & Research, Jamia Hamdard, New Delhi 110062, India; [email protected]
8Center for Virology, School of Interdisciplinary Science and Technology, Jamia Hamdard, New Delhi 110062, India