New Approach as Inhibitor Against Head-Neck Cancer by In silico, DFT, FMOs, Docking, Molecular Dynamic, and ADMET of Euphorbia tirucalli (Pencil Cactus)-Reference-Cited by-同舟云学术

New Approach as Inhibitor Against Head-Neck Cancer by In silico, DFT, FMOs, Docking, Molecular Dynamic, and ADMET of Euphorbia tirucalli (Pencil Cactus)

Published:2024-08-27 Issue: Volume:20 Page:
ISSN:1573-4064
Container-title:Medicinal Chemistry
language:en
Short-container-title:MC

Author:

Mashud Md. Abdullah Al¹²,Devnath Ramprosad³,Anzuman Masuma⁴,Iasmin Sumona Mahbuba¹,Hossain Md. Shamim⁵,Kumer Ajoy⁶⁷,Kabir Talukder Md. Enamul⁸,Mashiar Rahman Md.⁸,Rahman Imon Raihan⁸,Akash Shopnil⁹,El Moussaoui Abdelfattah¹⁰,Mohammad Salamatullah Ahmad¹¹,Bourhia Mohammed¹²

Affiliation:

1. Biophysics and Biomedicine Research Lab, Department of Electrical and Electronic Engineering, Islamic University, Kushtia-7003, Bangladesh

2. Computational Bio-info Lab, Scientific Foundation for Cancer Research, Kushtia-7003, Bangladesh

3. Nanotechnology & Catalysis Research Centre (NANOCAT), Institute for Advanced Studies (IAS), Universiti Malaya, 50603 Kuala Lumpur, Malaysia

4. Department of Biotechnology and Genetic Engineering, Islamic University, Kushtia-7003, Bangladesh

5. Department of Computer Science and Technology, University of Science and Technology of China, Hefei, Anhui, 230026, P.R. China

6. Laboratory of Computational Research for Drug Design and Material Science, Department of Chemistry, College of Arts and Sciences, IUBAT-International University of Business Agriculture and Technology, 4 Embankment Drive Road, Sector 10, Uttara Model Town, Dhaka 1230, Bangladesh

7. Center for Global Health Research, Saveetha Medical College and Hospitals, Saveetha Institute of Medical and Technical Sciences, Saveetha University, Chennai, India

8. Molecular and Cellular Biology Laboratory, Department of Genetic Engineering and Biotechnology, Jashore University of Science and Technology, Jashore-7408, Bangladesh

9. Department of Pharmacy, Faculty of Allied Health Sciences, Daffodil International University, Birulia 1216 Ashulia, Dhaka, Bangladesh

10. Plant Biotechnology Team, Faculty of Sciences, Abdelmalek Essaadi University, Tetouan 93002, Morocco

11. Department of Food Science & Nutrition, College of Food and Agricultural Sciences, King Saud University, 11 P.O. Box 2460, Riyadh 11451, Saudi Arabia

12. Laboratory of Biotechnology and Natural Resources Valorization, Faculty of Sciences, Ibn Zohr University, 80060, Agadir, Morocco

Abstract

Background: Head and neck cancer (HNC) is on the rise worldwide, endangering lives and straining healthcare systems in both developing and developed nations. Despite the availability of a number of therapy options, the success rate for treating and controlling head and neck cancer remains dismal. To combat the aggressiveness and drug resistance of Epstein-Barr virus (EBV)-positive Head-Neck cancer cells, this study looks into the potential of Euphorbia tirucalli (pencil cactus) leaf extract. Objectives: The goal of this study is to identify prospective therapeutic candidates from the extract of Euphorbia tirucalli (pencil cactus) leaves, which have the ability to inhibit Epstein-Barr virus (EBV)-positive Head-Neck cancer cells. Materials and Methods: The thirteen most important chemical components found in Euphorbia tirucalli (pencil cactus) leaves were analyzed by means of molecular modeling techniques such as Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET), Quantum Mechanics (QM) calculation, Molecular Dynamics (MD) profiling, molecular docking, and molecular dynamics (MD) simulations. Using the Prediction of Activity Spectra for Substances (PASS) model, we assess the potency of these compounds in vitro against an Epstein- Barr virus (EBV)-positive head-neck cancer cell line. Important molecular properties such as chemical potential, electronegativity, hardness, and softness can be determined with the use of quantum chemical calculations employing HOMO-LUMO analysis. These drugs' safety and toxicological characteristics are better understood thanks to assessments of their pharmacokinetics and ADMET. These tests show that there is no risk of hepatotoxicity or cancer in humans and that they are safe to use. In order to verify binding interactions and complex stability, molecular dynamics simulations are used to reveal stable docked complexes. Results: The molecular docking analysis identifies ligands (01), (02), and (10) as strong competitors, with strong binding affinity for the Epstein-Barr virus (EBV)-positive Head-Neck cancer cell line. Not only do the ligands (01), (02), and (10) match the criteria for a potential new inhibitor of head-neck cancer, but they also outperform the present FDA-approved treatment. Conclusion: Taraxerol, euphol, and ephorginol, three phytochemicals isolated from the leaves of the Euphorbia tirucalli (pencil cactus), have been identified as effective anti-cancer agents with the potential to serve as a foundation for novel head-neck cancer therapies, particularly those targeting the Epstein-Barr virus (EBV)-overexpressing subtype of this disease. An effective, individualized treatment plan for head-neck cancer is a long way off, but this study is a major step forward that could change the lives of patients and lessen the global burden of this disease.

Publisher

Bentham Science Publishers Ltd.