ArticleAsian Pacific journal of cancer prevention : APJCP2024
De novo Antineoplastic Drug Design to Suppress Head, Neck and Oral Cancer using Theoretical Organic and Biochemistry via Comprehensive Molecular Docking and Dynamics.
Article in Asian Pacific journal of cancer prevention : APJCP, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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Who cites it
1 citing paper in PubMed.
- Computational-aided drug design strategies for drug discovery and development against oral diseases.Frontiers in pharmacology · 2025Review
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Authors and funding
6 authors.
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Abstract
objectiveA de novo antineoplastic drug was planned to suppress and modulate the Head, Neck, and Oral Cancer.
methodsUsing 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.
resultThe drug suppresses the KRTAP2-3 protein activity while also holding onto TGF-β and modulating it to slow down and halt the metastasis.
conclusionWe 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.
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