In Silico and in Vitro Evaluation of Alkaloids from Goniothalamus elegans Ast. for Breast Cancer Treatment

Abstract

Breast cancer is the leading cause of cancer mortality in women. In this study, liriodenine and lysicamine from Goniothalamus elegans Ast. were investigated for their anti-breast cancer activity based on their molecular interactions with three proteins related to breast cancer. Liriodenine had predicted binding affinities for BRCA1, BRCA2, and estrogen receptor alpha of −6.2, −7.9, and −8.3 kcal/mol, respectively. Lysicamine had predicted binding affinities of −5.8, −7.2, and 7.6 kcal/mol. To evaluate the biological activity of liriodenine and lysicamine, we studied their in vitro cytotoxic effects on MCF-7 cells. These alkaloids showed significant inhibitory effects with IC50 values of 33.31 and 70.03 µM. These results suggest that Goniothalamus elegans could be a promising medical plant for breast cancer treatment. Further studies are needed to understand the molecular mechanisms and improve the toxicity of liriodenine and lysicamine for clinical use.

Phytochemicals Derived from Goniothalamus elegans Ast Exhibit Anticancer Activity by Inhibiting Epidermal Growth Factor Receptor

“…9-Deoxygoniopypyrone (1), trans- cinnamic acid (2), lysicamine 20 (3), and lirodinine 20 (4) were isolated and characterized from their NMR spectroscopic data, which matched the values in the literature 20–23 (Supplemental material). The structures of the compounds are shown in Figure 1.…”

“…Since the ethyl acetate fraction demonstrated the strongest cytotoxicity, this fraction was subjected to column chromatography; four compounds were isolated, 9-deoxygoniopypyrone, trans -cinnamic acid, lysicamine, and liriodenine. 20 Subsequently, the cytotoxic effects of these compounds were investigated (Table 1). Lysicamine and liriodenine showed strong inhibitory abilities against SW-480, AGS, and SK-LU-1 cell lines, with IC 50 values ranging from 13.91 to 31.72, and from 9.84 to 16.98 μg/mL, respectively.…”

“…19 Specifically, our previous work reported that extracts, fractions, and isolated compounds from Vietnamese G. elegans were cytotoxic to human breast cancer cell line MCF-7, potentially due to their ability to inhibit the breast cancer genes BRCA-1 and BRCA-2, and estrogen receptor alpha. 20 Goniothalamus species are often utilized in traditional medicine. However, few studies have investigated the antineoplastic properties of G. elegans -derived compounds in other cancer types.…”

Deep Learning Model to Identify Potential Acetylcholinesterase Inhibitors: A Case Study of Isolated Compounds From Pongamia pinnata (L.) Pierre

“…Molecular docking is a critical method for determining the interaction between proteins and drug candidates. [6][7][8] We used the AutoDock Vina software to perform molecular docking to determine the structural and activity interactions between AChE and the candidate compounds. The 3D crystal structure of AChE (protein data bank [PDB] ID: 4EY7) was selected as the representative sample for further structure-activity relationship study.…”

“…5 Computational methods have been used to discover new pharmacological candidates through virtual screening analyses. [6][7][8] Recent advances in computer science may accelerate and improve pharmaceutical research and development. Deep learning is a form of artificial intelligence (AI) that uses the power of computers and algorithms to solve tasks expediently.…”