Evidence map›Paper›PMID 40007184›Full record

ArticleMedicinal chemistry (Shariqah (United Arab Emirates))2025

New Approach as Inhibitor Against Head-Neck Cancer by In silico, DFT, FMOs, Docking, Molecular Dynamic, and ADMET of

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 and 3 more

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Article in Medicinal chemistry (Shariqah (United Arab Emirates)), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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1 · What the graph read from it

What it found

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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

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3 · Its place in the literature

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4 · The record

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5 · Who and what money

Authors and funding

13 authors.

Md Abdullah Al MashudBiophysics and Biomedicine Research Lab, Department of Electrical and Electronic Engineering, Islamic University, Kushtia-7003, Bangladesh.
Ramprosad DevnathNanotechnology & Catalysis Research Centre (NANOCAT), Institute for Advanced Studies (IAS), Universiti Malaya, 50603 Kuala Lumpur, Malaysia.
Masuma AnzumanDepartment of Biotechnology and Genetic Engineering, Islamic University, Kushtia-7003, Bangladesh.
Mahbuba Iasmin SumonaBiophysics and Biomedicine Research Lab, Department of Electrical and Electronic Engineering, Islamic University, Kushtia-7003, Bangladesh.
Md Shamim HossainDepartment of Computer Science and Technology, University of Science and Technology of China, Hefei, Anhui, 230026, P.R. China.
Ajoy KumerLaboratory 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.
Md Enamul Kabir TalukderMolecular and Cellular Biology Laboratory, Department of Genetic Engineering and Biotechnology, Jashore University of Science and Technology, Jashore-7408, Bangladesh.
Md Mashiar RahmanMolecular and Cellular Biology Laboratory, Department of Genetic Engineering and Biotechnology, Jashore University of Science and Technology, Jashore-7408, Bangladesh.
Raihan Rahman ImonMolecular and Cellular Biology Laboratory, Department of Genetic Engineering and Biotechnology, Jashore University of Science and Technology, Jashore-7408, Bangladesh.
Shopnil AkashDepartment of Pharmacy, Faculty of Allied Health Sciences, Daffodil International University, Birulia 1216 Ashulia, Dhaka, Bangladesh.
Abdelfattah El MoussaouiPlant Biotechnology Team, Faculty of Sciences, Abdelmalek Essaadi University, Tetouan 93002, Morocco.
Ahmad Mohammad SalamatullahDepartment of Food Science & Nutrition, College of Food and Agricultural Sciences, King Saud University, 11 P.O. Box 2460, Riyadh 11451, Saudi Arabia.
Mohammed BourhiaLaboratory of Biotechnology and Natural Resources Valorization, Faculty of Sciences, Ibn Zohr University, 80060, Agadir, Morocco.

Funding

King Saud University, Riyadh, Saudi Arabia RSP2024R437
6 · The paper itself

Abstract

backgroundHead 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.

objectivesThe 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

methodsThe 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.

resultsThe 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.

conclusionTaraxerol, 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.

Indexed as

Antineoplastic Agents, PhytogenicEuphorbiaHead and Neck NeoplasmsPlant ExtractsCell Line, TumorDensity Functional TheoryHumansMolecular Docking SimulationMolecular Dynamics SimulationPlant LeavesAntineoplastic Agents, PhytogenicPlant ExtractsADMETDFTEuphorbia tirucalli.Head and neck cancerMD simulationmolecular dockingPASS predictionquantum mechanics (QM)

Identifiers

PMID40007184

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.