De novo Antineoplastic Drug Design to Suppress Head, Neck and Oral Cancer using Theoretical Organic and Biochemistry via Comprehensive Molecular Docking and Dynamics

Sep 21, 2026

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De novo antineoplastic drug design targets and co-modulates head, neck, and oral cancer by focusing on TGF-β and KRTAP2-3. Computational workflows using molecular docking and molecular dynamics, complemented by post-molecular dynamics bond-contact analyses, support the proposed mechanism. The “IHNOCS” concept suppresses KRTAP2-3 activity while binding and modulating TGF-β to slow and halt metastasis through reversible competitive inhibition. The study concludes that further experimental validation is needed across in vitro, in vivo, and clinical phases.

LanguageEnglish

CategoryResearch & Report

FormatPDF

Pages5

Reading Time13 min

AccessFree to download

Introduction

Head and neck cancer background

Rationale: TGF-β and KRTAP2-3

Study goal and triple-complex hypothesis

Materials and Methods

Geometric Optimization

RESEARCH ARTICLE Editorial Process: Submission:04/12/2024 Acceptance:08/05/2024 De novo Antineoplastic Drug Design to Suppress Head, Neck and Oral Cancer using Theoretical Organic and Biochemistry via Comprehensive Molecular Docking and Dynamics SoykanAgar1 *, Mohaddeseh Mokhtari1, Muhammed Yanik2, Barbaros Akkurt3, Engin Ulukaya4, Rabia Terzi5 Abstract Objective: Ade novo antineoplastic drug was planned to suppress and modulate the Head, Neck, and Oral Cancer. Methods: Using the computational software tools including molecular docking, molecular dynamics (MD), and postmolecular dynamics bond contact analyses, it has been shown that the new drug called ‘’Innovative Head, Neck, and Oral Cancer Suppressor’’, or simply abbreviated as “IHNOCS” is very effective in terms of suppressing and co-modulating TGF-β and KRTAP2-3 together. Result: The drug suppresses the KRTAP2-3 protein activity while also holding onto TGF-β and modulating it to slow down and halt the metastasis. Conclusion: We have effectively created a novel medication using principles of theoretical chemistry, biochemistry, pharmaceutical chemistry and organic chemistry and organic chemistry to inhibit Head, Neck, and Oral Cancer. This medication should further undergo experimental testing in various stages, including in vitro, in vivo, and human clinical phases. It exhibits significant effectiveness in inhibiting the progression of cancer by simultaneously targeting TGF-β and KRTAP2-3, thereby impeding metastasis and suppressing the disease. Keywords: Head-Neck-Oral Cancer-De novo in silico Drug Design-KRTAP 2-3-TGF-β-Molecular Docking Asian Pac J Cancer Prev, 25 (8), 2905-2909 Introduction Head and neck cancer is squamous cell carcinoma originating from the epithelium in certain parts of the throat and head, and is called head and neck cancer. Head and neck cancer accounts for approximately 10% of all cancer types [1]. In the data discussed in 2020, 19.3 million new cancer cases occurred worldwide. The data of some regions called head and neck cancer are listed as follows; 604,100 cases in the esophagus, 377,713 cases in the lip and oral cavity, 184,615 cases in the larynx, 53,583 cases in the salivary glands [2] . One can think right away the method of reducing the metastasis of head, neck and oral cancer is via suppressing the Transforming Growth Factor β (TGF-β) according to the vast scientific data and literature. However, when TGF-β was suppressed, the metastasis diminishes rapidly while enhancing the proliferation since TGF-β is known to possess high motility and metastatic potential to cancer cells [3–6] . It should be noted that in the scientific literature, the motility of cancerous cells increases with the expression of Keratin-associated protein 2-3 (KRTAP2-3) since it’s the regulator and mediator of the cancer promoting effect of TGF-β [7] . Thus, TGF-β induced KRTAP2-3 is overexpressed in migrated cancerous cells, and somehow if it can be suppressed, the metastasis would slow down to a halt.Designing a new drug which will be named as ‘’Innovative Head, Neck, and Oral Cancer Suppressor’’, or simply abbreviated as “IHNOCS” in its patent for the argument’s sake that can both diminish the activity ofTGF-β and suppress the KRTAP2-3 protein asco-modulating both of them via in silico studies is the idea in this research to effectively the solve the problem. The goal here is to complete the research with comprehensive computational simulation tools to illustrate efficiently how the drug matches the functional groups of TGF-β and KRTAP2-3 forming a triple complex to modulate TGF-β and suppress KRTAP2-3 . Computational chemistry has reached a spectacular point that studying these kinds of bonding affinities via molecular docking, molecular dynamics (MD) and post-molecular dynamics bonding contact analyses is a crucial methodology to precisely compute and estimate the affinity and tendency of the mode of binding as shown in the scientific lite

FAQs

What is the main objective of the proposed de novo antineoplastic drug (IHNOCS)?

To suppress and co-modulate head, neck, and oral cancer by targeting both TGF-β and KRTAP2-3 through computationally guided design.

Which computational methods are used to evaluate the drug’s interaction mechanism?

Molecular docking, molecular dynamics (MD), and post-molecular dynamics bond-contact analyses are used to assess binding behavior and affinity.

How does the study propose IHNOCS affects metastasis?

It suppresses KRTAP2-3 activity and modulates TGF-β so metastasis is slowed and halted, reducing migration through a “drug–TGF-β–KRTAP2-3” triple-complex concept.

Sep 21, 2026

Uploaded by Sage