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

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

doi:10.3389/fmolb.2023.1248885

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

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

Authors

Manal Abouelwafa¹, Tamer M Ibrahim^{2

3}, Mohamed S El-Hadidi³, Mater H Mahnashi⁴, Amani Y Owaidah⁵, Nizar H Saeedi⁶, Hany G Attia⁷, John J Georrge⁸, Amany Mostafa⁹

Affiliations

¹ Department of Bioinformatics, Christ College, Rajkot, Gujarat, India.
² Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Kafrelsheikh University, Kafrelsheikh, Egypt.
³ Bioinformatics Group, Center for Informatics Sciences, School of Information Technology and Computer Science, Nile University, Giza, Egypt.
⁴ Department of Pharmaceutical Chemistry, College of Pharmacy, Najran University, Najran, Saudi Arabia.
⁵ Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Imam Abdulrahman bin Faisal University, Dammam, Saudi Arabia.
⁶ Department of Medical Laboratory Technology, Faculty of Applied Medical Sciences, University of Tabuk, Tabuk, Saudi Arabia.
⁷ Department of Pharmacognosy, College of Pharmacy, Najran University, Najran, Saudi Arabia.
⁸ Department of Bioinformatics, University of North Bengal, West Bengal, India.
⁹ Nanomedicine and Tissue Engineering Laboratory, Medical Research Centre of Excellence, National Research Centre (NRC), Cairo, Egypt.

Abstract

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 in silico 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.

Keywords: FAP; FN1; MMP1; ginsenoside C and Rg1; molecular docking; simulation.