Title:New Approach as Inhibitor Against Head-Neck Cancer by In silico, DFT, FMOs, Docking, Molecular Dynamic, and ADMET of Euphorbia tirucalli (Pencil Cactus)
Volume: 21
Issue: 2
Author(s): Md. Abdullah Al Mashud, Ramprosad Devnath, Masuma Anzuman, Mahbuba Iasmin Sumona, Md. Shamim Hossain, Ajoy Kumer*, Md. Enamul Kabir Talukder, Md. Mashiar Rahman, Raihan Rahman Imon, Shopnil Akash, Abdelfattah El Moussaoui, Ahmad Mohammad Salamatullah and Mohammed Bourhia*
Affiliation:
- 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
- Center for Global Health Research, Saveetha Medical College and
Hospitals, Saveetha Institute of Medical and Technical Sciences, Saveetha University, Chennai, India
- Laboratory of Biotechnology
and Natural Resources Valorization, Faculty of Sciences, Ibn Zohr University, 80060, Agadir, Morocco
Keywords:
Head and neck cancer, PASS prediction, molecular docking, DFT, ADMET, MD simulation, quantum mechanics (QM), Euphorbia tirucalli.
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 docking,
and molecular dynamics (MD) simulations. Using the Prediction of Activity Spectra for Substances (PASS)
model, we assess the potency of these compounds. 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 to
assessments of their pharmacokinetics and ADMET. Finally, molecular dynamics simulations are employed to
verify binding interactions and assess the stability of 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 reduce the global burden of this disease.
