De novo antineoplastic drug design to suppress head, neck and oral cancer using theoretical organic and biochemistry via comprehensive molecular docking and dynamics

Basit Öğe Kaydı
dc.authorscopusidEngin Ulukaya / 6602927353
dc.authorwosidEngin Ulukaya / K-5792-2018
dc.contributor.authorAgar, Soykan
dc.contributor.authorMokhtari, Mohaddeseh
dc.contributor.authorYanık, Muhammed
dc.contributor.authorAkkurt, Barbaros
dc.contributor.authorUlukaya, Engin
dc.contributor.authorTerzi, Rabia
dc.date.accessioned2025-04-18T07:09:05Z
dc.date.available2025-04-18T07:09:05Z
dc.date.issued2024
dc.departmentİstinye Üniversitesi, Tıp Fakültesi, Temel Tıp Bilimleri Bölümü
dc.description.abstractObjective: 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. This work is licensed under a Creative Commons Attribution-Non Commercial 4.0 International License.
dc.description.sponsorshipKocaeli Health and Technology University
dc.identifier.citationAgar, S., Mokhtari, M., Yanik, M., Akkurt, B., Ulukaya, E., & Terzi, R. (2024). De novo Antineoplastic Drug Design to Suppress Head, Neck and Oral Cancer using Theoretical Organic and Biochemistry via Comprehensive Molecular Docking and Dynamics. Asian Pacific Journal of Cancer Prevention: APJCP, 25(8), 2905.
dc.identifier.doi10.31557/APJCP.2024.25.8.2905
dc.identifier.endpage2909
dc.identifier.issn15137368
dc.identifier.issue8
dc.identifier.scopus2-s2.0-85202783463
dc.identifier.scopusqualityQ3
dc.identifier.startpage2905
dc.identifier.urihttp://dx.doi.org/10.31557/APJCP.2024.25.8.2905
dc.identifier.urihttps://hdl.handle.net/20.500.12713/6424
dc.identifier.volume25
dc.indekslendigikaynakScopus
dc.institutionauthorUlukaya, Engin
dc.institutionauthoridEngin Ulukaya / 0000-0003-4875-5472
dc.language.isoen
dc.publisherAsian pacific organization for cancer prevention
dc.relation.ispartofAsian pacific journal of cancer prevention
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectDe Novo in Silico Drug Design
dc.subjectHead
dc.subjectKRTAP 2–3
dc.subjectMolecular Docking
dc.subjectNeck
dc.subjectOral Cancer
dc.subjectTGF-β
dc.titleDe novo antineoplastic drug design to suppress head, neck and oral cancer using theoretical organic and biochemistry via comprehensive molecular docking and dynamics
dc.typeArticle

Dosyalar

Orijinal paket
Listeleniyor 1 - 1 / 1
Küçük Resim
İsim:
De-novo-Antineoplastic-Drug-Design-to-Suppress-Head-Neck-and-Oral-Cancer-using-Theoretical-Organic-and-Biochemistry-via-Comprehensive-Molecular-Docking-and-DynamicsAsian-Pacific-Journal-of-Cancer-Preventi.pdf
Boyut:
502.67 KB
Biçim:
Adobe Portable Document Format
İndir
Lisans paketi
Listeleniyor 1 - 1 / 1
Küçük Resim Yok
İsim:
license.txt
Boyut:
1.17 KB
Biçim:
Item-specific license agreed upon to submission
Açıklama:
İndir

Koleksiyon

Temel Tıp Bilimleri Bölümü Makale Koleksiyonu
PubMed İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu