Metabolomic Profiles of Curcuma longa L and Cosmos caudatus Extracts and Their In-Silico Anti-cancer Activity

Abstract

The current work intends to analyze Curcuma longa L and Cosmos caudatus extracts using LC-HRMS study, their prospective anti-cancer activity was determined through in silico molecular-docking. Extraction of Curcuma longa L and C. caudatus was carried out first. The resulted extracts were analyzed using LC-HRMS, in the positive ion detection. Using LC-HRMS analysis, many compounds were identified in the both extracts. The target compounds for Curcuma longa L extract was curcumin, and lutein was the target compound for Cosmos caudatus. The 3D molecular structures of curcumin and lutein were downloaded from PubChem database. The protein target was caspase-8 and was retrieved from Protein Data Bank. Caspase-8 protein were docked to curcumin and lutein, performing at HEX 8.0 program and visualized using Discovery Studio v19.1.0.18287. Interaction of curcumin and lutein on caspase-8 showed different patterns. Hydrophobic interactions, formation of hydrogen bonds, and van der Waals forces were shown in the interactions between protein and ligands. The interaction between curcumin, lutein, and the mixture of lutein-curcumin resulted in the LD50 values of 2000 mg/kg, 10 mg/kg, and 2000 mg/kg, respectively. These suggest that not only curcumin and lutein, but also complex of curcumin-lutein might possess capacity as anti-cancer agents.

Phytoconstituents from Markhamia tomentosa Bind To HPV Oncoprotein with Apoptogenic Potential: A Molecular Modeling Approach

“…Similar to melphalan standard and MRD and DDT co-crystallized ligands, ajugol, carnosol, luteolin, and phytol test ligands from M. tomentosa showed a binding affinity with HPV oncogene and caspases -3 and -8 apoptotic enzyme targets. Similar in-silico study of phytochemicals from Curcuma longa, Cosmos caudatus, Morinda lucida, Allium sativum, Aegle marmelos, Catharanthus roseus, Boerhaavia diffusa, Pseudarthira viscid, Pterocarpus marsupium, and Phyllanthus amarus against apoptotic and anti-apoptotic protein targets have been reported in literature (Mala et al, 2015;Adewole and Ishola, 2019;Safitri et al, 2020). Luteolin, carnosol, phytol, sitosterol, cycloartenol, and acteoside have similarly been studied for induction of apoptotic cell death in cancer therapy via computational approach (Fu et al, 2012;Mustarichie et al, 2014;Ham et al, 2014;Yuan et al, 2016;Das et al, 2018).…”

“…Hydrogen bonds formed between ligands and proteins play a vital role in the determination of the specificity and stability of the ligandprotein complex (Wade and Goodford, 1989;Steiner and Koellner, 2001;Weiss et al, 2001;Elekofihinti et al, 2018). The active site of caspase -3 (2XZT) contains histidine (His121) and cysteine (Cys163) amino acid residues with modification of cysteine residue to form Snitrosocysteine (Govindarasu et al, 2017;Kashaw et al, 2018;Ismail et al, 2020;Safitri et al, 2020). The results herein indicate that protein-ligand interaction between caspases -3 and -8 enzymes and carnosol and luteolin hit ligands was strengthened by hydrogen bond with Ser 63, Arg 64, Ser 65, His 121, Gly 122, Gln 161 and Gly 165 amino acid residues of caspase -3 and Ser 316, Asp 319 and Cys 360 amino acid residues of caspase -8.…”

In Vitro Alpha-Amylase Inhibitory Activity of Microencapsulated <i>Cosmos caudatus</i> Kunth Extracts

“…These results are understandable since acarbose is a known oral anti-hyperglycemic drug acting as alphaamylase competitive inhibitor [30]. Furthermore, the C. caudatus K. extracts contain a mixture of various secondary metabolites [12], and not all these compounds have activity as an inhibitor for alpha-amylase. Compounds that are active as alpha-amylase inhibitors are phenolic compounds.…”

“…Cosmos caudatus Kunth is an edible plant that is commonly used as an additive and flavor enhancer [10][11]. This plant contains bioactive compounds, including phenolic compounds, flavonoids, flavanones, polyphenols, saponins, tannins, alkaloids, and essential oils [12]. The flavonoids contained in C. caudatus K. leaves, such as myricetin, quercetin, kaempferol, luteolin, and apigenin, have been proposed to have anti-diabetic activity [10].…”

Ethnomedicinal bioprospecting of Rhizophora apiculata leaves through in silico and in vitro approaches as antioxidant, ?-glucosidase inhibitor and anticancer

“…Therefore, this study chose compounds with mass error < 10 ppm (Table 1). Several studies have applied LC-HRMS to characterize bioactive compounds from plants extract (Adriani et al 2022;Christina et al 2021;Safitri et al 2020). Moreover, 19 compounds were successfully identified using LC-HRMS from Fr.…”