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

Abstract

Objective: A de 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 post-molecular 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: De novo in silico Drug Design; Head-Neck-Oral Cancer; KRTAP 2-3; TGF-β Molecular Docking and Dynamics.

Figure 1

The Designed Chemical Structure of IHNOCS at pH 5.0 Medium for Cancerous Cell Cystoplasm.

Figure 2

The 3-D Structure of IHNOCS Bound to TGF-β and KRTAP2-3 for Suppression at pH 5.0 Medium Simulating Cancerous Cell Cytoplasm.

Figure 3

The Root Mean Square Deviation Plots of All Atoms of IHNOCS - TGF-β - KRTAP2-3 Complex in Blue and Non-Ligand Bound KRTAP2-3 in Red, Respectively.