Mongkol Yanarojana. In silico studies on the anti-cancer effects of Houttuynia cordata thunb extract in human melanoma cell. Doctoral Degree(Dermatology). Mae Fah Luang University. Learning Resources and Educational Media Center. : Mae Fah Luang University, 2022.
In silico studies on the anti-cancer effects of Houttuynia cordata thunb extract in human melanoma cell
Abstract:
In silico analysis has become an indispensable tool for discovering new drugs in the modern era. Previous in vitro study shows that Houttuynia cordata Thunb. extract induces programmed cell death in melanoma cell lines. Therefore, we have utilized molecular docking techniques to investigate the anticancer component of Houttuynia cordata Thunb. Molecular docking was done using Autodock vina software. The molecular docking investigation revealed that among the 74 selected phytoconstituents of Houttuynia cordata Thunb., Hesperidin showed the best binding energy (−8.7, -8.3, -9.1, -10.3, -11.6 kcal/mol) to Bcl-2, Bax, Caspase 9, BRAF V600E, Topoisomerase II, respectively. Quercitrin showed the best binding energy (−12.3 kcal/mol) to Topoisomerase I. Procyanidin B1 showed the best binding energy (-8.3, -9.1 kcal/mol) to Bax, and Caspase 9, respectively, like Hesperidin. -Sitosteryl glucoside showed the best binding energy (-9.3, -9.5 kcal mol) to Caspase 8 and IGF-1R, respectively. 5--Stigmastane-3,6-dione showed the best binding energy (−7.9 kcal/mol) to MDM2. Rutin showed the best binding energy (-8.6, -10.2 kcal/mol) to Caspase 3 and BRAF wild type, respectively. Norcepharadione B, 7-Chloro-6-demethylcepharadione B, and Noraristolodione showed the best binding energy (−10.3 kcal/mol) to CDK-2. Luteolin showed the best binding energy (−10.7, -9.9 kcal/mol) to CDK-6 and VEGFR-2, respectively. Quercetin, Apigenin, and Kaempferol showed the best binding energy (−9.9 kcal/mol) to VEGFR-2, like Luteolin.
This result suggests that Houttuynia cordata Thunb. contains several phytochemicals that can induce apoptosis, cell cycle arrest, and inhibit angiogenesis.
Mae Fah Luang University. Learning Resources and Educational Media Center