Cancer, a highly lethal disease, poses significant challenges for medical institutions due to its complexity and multifaceted manifestations, making effective treatment strategies difficult to implement [[1], [2], [3], [4], [5]]. Surgical resection is generally performed after chemotherapy. The complete removal of the tumor has proven to be a difficult procedure on numerous occasions. In addition, many chemical drugs and food additives that disrupt cellular division inhibit the differentiation and proliferation of normally healthy cells. Both, chemotherapy drugs and artificial food additives cause damage to healthy cells, which is a significant drawback. Researchers have been working to create natural bioreactors with low toxicity in order to replace synthetic additives and chemical drugs. Scientists are also developing herbal medicine to improve the efficacy of cancer drugs that pose a long-term risk to people. Nanoparticles (NPs) are becoming increasingly popular in a different applications, including medicine, catalysts, sensors, and others [[5], [6], [7], [8], [9], [10]]. Nanoparticles have recently emerged as a promising carrier for delivering chemotherapeutic agents to the intended organ, as well as having the potential to improve gene therapy and gene expression control. One effect is a direct interaction with cell compounds (RNA, DNA, and protein) and cell structures (organelles and membranes), which results in cell death [[9], [10], [11], [12], [13]].

The production of NPs can be achieved through diverse methodologies, which are classified as biosynthesis or green synthesis. While green synthesis of NPs is widely practiced, biosynthesis shows greater potential for a variety of reasons. Green nanoparticles (NPs) are synthesized under oxygenic conditions, whereas chemical synthesis often requires anaerobic environments. Anaerobic conditions increase the cost of NPs production when reactions are carried out in an inert gas atmosphere or under vacuum [[10], [11], [12], [13], [14], [15], [16], [17]].

The utilization of green synthesis techniques has emerged as a prominent way in the fabrication of metallic nanoparticles [[18], [19], [20], [21]]. This approach is environmentally friendly, requiring only a small amount of toxicant from specific plant parts, which also possess medicinal properties [22,23]. The metal nanoparticles are derived from the stems, which have a substantial surface area and a high proportion of surface atoms. Due to their exceptional chemical and physical characteristics, metal nanoparticles have become the focus of extensive scientific and technological investigation [[24], [25], [26]]. The study of noble metal nanoparticles, which include palladium, silver, gold, and platinum, has sparked significant interest among researchers worldwide. Especially the gold nanoparticles (AuNPs) have received significant attention within the scientific community due to their increasing economic demand [[27], [28], [29]].

Euphorbia antiquorum linn (EA), popularly known as antique spurge and “Euphorbia of the Ancients,” is a succulent plant species in the Euphorbiaceae family. EA possesses various pharmacological properties that have been utilized in traditional medicine for the treatment, control, and prevention of diverse infectious ailments. EA has been identified as a compound that contains various bioactive constituents, including flavonoids, polyphenols, diterpenes, and triterpenes [30]. Vijaya Bharathi et al. [31] investigated the anti-cancer activity of silver and copper nanoparticles synthesized from an aqueous leaf extract of Euphorbia antiquorum. The stems bark extract's antioxidant activity against the long-lived DPPH radical was investigated by Chandan Barai et al. [32]. Stabilized gold nanoparticles (AuNPs) demonstrated significant anticancer efficacy against MCF-7 cell lines, destroying cancerous cells at a dosage of 74 μg/ml. Rajkuberan et al. employed Euphorbia antiquorum L. latex extract to evaluate its biological potential as an anticancer drug [33]. These copper, gold and silver nanoparticles are inexpensive and highly effective in a variety of biological properties.

Gold nanoparticles (AuNPs) exhibit potential for deployment in biological applications due to their high efficacy in drug delivery and biocompatibility. Hibiscus and curcumin extracts were used as reducing and stabilizing agents in the non-chemical method used for making AuNPs, which were then tested for anticancer properties [34]. Gold nanoparticles were synthesized using plant extracts from Marsdenia tenacissima, and their anticancer potential against the proliferation of A549 cells via the apoptotic pathway was assessed [35]. Wang et al. investigated the green synthesis of gold nanoparticles derived from Scutellaria barbata and their antitumor potential in pancreatic cancer cells [36]. Geetha et al. discovered that the bloom of the pharmacologically important tree Couroupita guianensis can be used to produce gold nanoparticles [37].

The computational methods/approaches are very useful tools to predict or evaluate the key reasons underlying the chemical process. Recently, researchers have focussed on molecular docking, a versatile and important tool with numerous applications in fields such as biology, chemistry, drug development, biological informatics, agronomic studies, and materials science [[38], [39], [40], [41], [42]]. Nevertheless, the primary utilization of molecular docking is within the realm of pharmaceutical research and development. The use of this strategy is of utmost importance in the optimization of drug design and the comprehension of the impacts of drug-candidate molecules on distinct biological systems [42].

In the present study, we synthesized AuNPs from Euphorbia antiquorum stem and flower extracts using the green synthesis method. Analytical techniques including UV–Vis, FTIR, HR-TEM, EDS, and XRD were used to characterize the synthesized EA-AuNps. The antioxidant, antimicrobial, and anticancer properties of EA-AuNps were investigated and discussed. DFT/B3LYP functional/6-311G** level computations were used to optimize biologically important molecules and determine their physical and thermodynamic properties. The important molecules are docked with Vascular Endothelial Growth Factor, Extracellular Signal-Regulated Kinase-2, and Tumor Necrosis Factor Receptor-1, and the results are thoroughly discussed in the present study.