Elicitation of apigenin in green leafy vegetable plants and its molecular docking evaluation for effective anticancer applications

Keerthanaa, Thirumurugan; Boobalan, Selvakumar; Kamalanathan, Desingu; Karunakaran, Gopalu; Sudha, Kattakgoundar Govindaraj; Manoharan, Aarthi; Rajeshkumar, Mohan Prasanna

doi:10.1007/s11240-022-02297-2

Cited by 4 publications

(3 citation statements)

References 47 publications

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“…In the past few years, there have been several reports on the use of molecular docking to predict the binding affinity and interaction between some of the flavonoids and specific protein targets. However, these studies involved only one or a few flavonoids (e.g., apigenin, luteolin genistein, or quercetin) with a few targeted proteins [48][49][50][51][52][53][54][55][56]. In contrast, in our study, we compared the binding energy values and interactions of apigenin with different 24 receptors (proteins) to those of 15 flavonoids belonging to flavones, isoflavones, and flavonols (Table 1).…”

Section: Introductionmentioning

confidence: 94%

In silico comparison of apigenin and related compounds with diverse pharmacological activities using AutoDock 4.2.6

Peanlikhit,

Aryal,

Welsh

et al. 2024

Preprint

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In recent years, molecular docking has been used to predict the binding affinity and interaction between flavonoids (ligands) and specific protein targets (receptors). However, existing studies have focused on a limited number of flavonoids with a small number of targeted proteins. In this study, on the other hand, we used the AutoDock 4.2.6 molecular docking software to compare the binding energy values and interactions of apigenin and 15 flavonoids with 24 different proteins known to be associated with oxidative stress, inflammation, carcinogenesis, and bacterial infections. This comparison will be important for the development of flavonoid-based drugs, allowing for the optimization of flavonoid drugs to better interact with their target proteins alone or in combination with conventional drugs. We used three-dimensional crystal structures of the receptors to identify the amino acids in the active site for docking purposes. Our goal was to identify potential inhibitors of these proteins and understand the structural configurations of flavonoids that affect their binding energy (binding affinity or inhibitory effects). We found that apigenin was a highly effective inhibitor for all tested proteins, with the highest binding energy of -8.21 kcal/mol with p38 mitogen-activated protein kinases and the lowest binding energy of -5.34 kcal/mol with cyclin-dependent kinase 4. In fact, apigenin and most of the tested flavonoids were better inhibitors for xanthine oxidase or DNA methyltransferase than known inhibitors. Our results also suggest that apigenin and selected flavonoids could be used to inhibit the oncogenic activity of KRAS mutations at codon 12 (i.e., G12C, G12D, and G12V) frequently found in solid tumors since they possess high binding energies with these mutated proteins. This finding offers an advantage over targeted therapy drugs that focus on specific KRAS mutations. Furthermore, most flavonoids have good safety profiles, so our resulting data are crucial for developing flavonoid-based drugs and present new insights into developing effective treatments that can attenuate the resistance and side effects of chemotherapy.

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Section: Introductionmentioning

confidence: 94%

In silico comparison of apigenin and related compounds with diverse pharmacological activities using AutoDock 4.2.6

Peanlikhit,

Aryal,

Welsh

et al. 2024

Preprint

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“…Studies revealed that it can be a promising and cheap source of flavonoids. , Flavonoids have great potential as anticancer and anti-inflammatory pharmaceuticals, as well as antiaging agents in cosmetics. Examples of these compounds, extracted from plants with DESs, are presented in Table . ,− …”

Section: The Most Interesting Bioactive Compounds Extracted With Dess...mentioning

confidence: 99%

The Most Potent Natural Pharmaceuticals, Cosmetics, and Food Ingredients Isolated from Plants with Deep Eutectic Solvents

Wawoczny

Gillner

2023

J. Agric. Food Chem.

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There is growing interest in reducing the number of synthetic products or additives and replacing them with natural ones. The pharmaceutical, cosmetic, and food industries are especially focused on natural and bioactive chemicals isolated from plants or microorganisms. The main challenge here is to develop efficient and ecological methods for their isolation. According to the strategies and rules of sustainable development and green chemistry, green solvents and environmentally friendly technologies must be used. The application of deep eutectic solvents as efficient and biodegradable solvents seems to be a promising alternative to traditional methods. They are classified as being green and ecological but, most importantly, very efficient extraction media compared to organic solvents. The aim of this review is to present the recent findings on green extraction, as well as the biological activities and the possible applications of natural plant ingredients, namely, phenolics, flavonoids, terpenes, saponins, and some others. This paper thoroughly reviews modern, ecological, and efficient extraction methods with the use of deep eutectic solvents (DESs). The newest findings, as well as the factors influencing the efficiency of extraction, such as water content, and hydrogen bond donor and acceptor types, as well as the extraction systems, are also discussed. New solutions to the major problem of separating DESs from the extract and for solvent recycling are also presented.

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“…Finally, all the docking was achieved using the Auto dock module available in PyRx software, version 0.8. The receptor-ligand pairs were sorted and screened based on affinity (kcal/mol) [26].…”

Section: Molecular Dockingmentioning

confidence: 99%

Agrobacterium rhizogenes influences aervine enhancement in hairy root culture of Aerva javanica (Burm.f.) Juss. ex Schult and in silico assessment of human breast cancer activity

Srinivasan¹,

Kamalanathan²,

Boobalan³

et al. 2023

J App Biol Biotech

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A highly effective Agrobacterium-mediated transformation approach was availed to enhance the production of bioactive metabolites in Aerva javanica. This study reported that callus-based transformation exhibited high efficiency and best reproducibility. The optimized hairy root inducing media devoid of plant growth regulators and strain ATCC15834 induced the hairy root (69.67%) from callus with multiple roots and high efficiency. The factors influencing the rate of callus transformation are as follows; different strains of Agrobacterium rhizogenes (ATCC 15834, MTCC 2364, MTCC 532, R1000, and LBA 9204), cocultivation time of 2 days, and infection time period of 20 min. The stable transformation by the influence of rol genes was confirmed by polymerase chain reaction. The ultra-performance liquid chromatographic analysis quantified the yield of aervine (81.41 ± 2.82 µg/mL) in aervine enriched chloroform hairy root extract from in vitro callus (AECHRIC). Initial in silico analysis for aervine on breast cancer target proteins produced low-binding energy against PR (−8.1 kcal/mol) and AECHRIC showed the better cytotoxic effect on MCF-7 (149.86 ± 0.32 µg/mL) cell line. Due to the dramatic effect of AECHRIC, it could be considered as a potent anticancer drug in the pharmaceutical hub.

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Elicitation of apigenin in green leafy vegetable plants and its molecular docking evaluation for effective anticancer applications

Cited by 4 publications

References 47 publications

In silico comparison of apigenin and related compounds with diverse pharmacological activities using AutoDock 4.2.6

In silico comparison of apigenin and related compounds with diverse pharmacological activities using AutoDock 4.2.6

The Most Potent Natural Pharmaceuticals, Cosmetics, and Food Ingredients Isolated from Plants with Deep Eutectic Solvents

Agrobacterium rhizogenes influences aervine enhancement in hairy root culture of Aerva javanica (Burm.f.) Juss. ex Schult and in silico assessment of human breast cancer activity

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