利用计算机辅助药物设计（CADD）工具，通过将人参皂苷C和Rg1重新用作口腔癌的治疗药物，来抑制过表达基因FAP、FN1和MMP1。

Using CADD tools to inhibit the overexpressed genes FAP, FN1, and MMP1 by repurposing ginsenoside C and Rg1 as a treatment for oral cancer.

作者信息

Abouelwafa Manal, Ibrahim Tamer M, El-Hadidi Mohamed S, Mahnashi Mater H, Owaidah Amani Y, Saeedi Nizar H, Attia Hany G, Georrge John J, Mostafa Amany

机构信息

Department of Bioinformatics, Christ College, Rajkot, Gujarat, India.

Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Kafrelsheikh University, Kafrelsheikh, Egypt.

出版信息

Front Mol Biosci. 2023 Oct 23;10:1248885. doi: 10.3389/fmolb.2023.1248885. eCollection 2023.

Oral cancer is one of the most common cancer types. Many factors can express certain genes that cause the proliferation of oral tissues. Overexpressed genes were detected in oral cancer patients; three were highly impacted. FAP, FN1, and MMP1 were the targeted genes that showed inhibition results by ginsenoside C and Rg1. Approved drugs were retrieved from the DrugBank database. The docking scores show an excellent interaction between the ligands and the targeted macromolecules. Further molecular dynamics simulations showed the binding stability of the proposed natural products. This work recommends repurposing ginsenoside C and Rg1 as potential binders for the selected targets and endorses future experimental validation for the treatment of oral cancer.