## 1 Introduction
It is essential for the development of natural products as medicines to understand the molecular interactions between the chemicals and the macromolecules, as well as to predict their biological activity and ADMET. Hence, we have predicted the best compounds' biological activity and ADMET properties, followed by molecular docking and MD simulation studies. The compound Grewin and others showed promising results, with all the proteins used in the docking studies affirming the anti-cancer and anti-inflammatory activity. Furthermore, Grewin interacted with the active binding sites of _BCL-2_ with a suitable binding mode similar to that of the control drug BDA-366. Therefore, we have incorporated it into the molecular dynamics study, which assesses theselected compound and protein complexes' structural stability, conformational changes, and protein movements. Reactive oxygen species are extracellular mediators that promote a number of signaling pathways, such as the development and progression of cancer [21]. ROS are created excessively through mitochondria in cancer cells, which contributes to the disease's progression by altering gene expression, causing genomic instability, and participating actively in signaling networks [22]. Additionally, the regulation of mitochondrial processes involved in the genesis and homeostasis of cancer is regulated by mitochondrial ROS [23]. Previous studies showed that ROS could control the _p53/Bax/BCL-2_ signaling pathway, which controls cancer growth and apoptosis [24; 25; 26]. The antioxidant system is a vital defensive mechanism against oxidative harm to cells [27]. The antioxidant system includes extrinsic antioxidant substances that reduce the toxicity of free radicals as well as intrinsic enzymes such as superoxide dismutase (_SOD_), catalase (_CAT_), glutathione peroxidase (_GPx_), and glutathione S transferase (_GST_), among others [28]. Inflammation that is chronic and causes damage to healthy tissue is also brought on by an overactive inflammatory response. Several mediators, _IL-6_, _IL-8_, _TNF-\(\alpha\)_, and _COX-2_[29], are the critical mediators of skin inflammation responses. In experimental models of inflammation, lipopolysaccharide-ride (LPS) is a frequent endotoxin. It is notable that activated macrophages initiate the inflammatory response to chronic inflammation by creating increased nitric oxide, reactive oxygen species, and inflammatory cytokines such as tumor necrosis factor-alpha (_TNF-\(\alpha\)_) and interleukin-6 (_IL-6_) [30; 31]. Therefore, the natural antioxidant enzymes are stimulated by AA and AM, which suggests that they have antioxidant capabilities. However, to our understanding, the anti-cancer and anti-inflammatory properties of the _Aquilaria agallocha_ and _Aquilaria malacensis_ extract have not yet been thoroughly investigated. Therefore, in the current study, we aim to investigate the anti-cancer and anti-inflammatory effects of _A. agallocha_ and _A. malacensis_ in RAW 264.7 macrophages and A549 cancer cells, along with additional _in silico_ and _in vitro_ analysis. Additionally, _an in vitro_ investigation utilizing RAW 264.7 macrophages and A549 cells suggested that the _p53/BCL-2_ signaling pathway may be involved in the production of pro-cytokines linked to inflammation.