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The incidence of breast cancer in Indonesia is steadily rising. Women have the highest incidence of breast cancer. Acetogenins are highly effective inhibitors of mitochondrial complex I or NADH dehydrogenase, making them a promising option for therapeutic creation against breast cancer. The plant known as Annona muricata, also referred to as the soursop leaf plant, is purported to possess the ability to suppress the activity of breast cancer. Hence, it is imperative to assess the chemical composition of soursop leaves on receptors by docking experiments. Research utilizing the active site on the alpha estrogen receptor has determined that the reticulin molecule, with a free energy of -8.14 kcal/mol, is a potential contender for breast cancer therapeutic medications. Reticulin exhibits the highest affinity for binding to the active site of estrogen receptor alpha. This chemical exhibits the capacity to impede the growth of breast cancer.

Context: Interleukin-17 (IL-17) is a pro-inflammatory cytokine that plays a crucial role in immunity and inflammation. Aims: To evaluate the potential therapeutic effects of two compounds, magnosalicine and neotatarine, derived from the ethanolic extract of Acorus calamus L. rhizome, against IL-17. Methods: Utilizing LC/MS analysis combining molecular docking simulations, drug likeness, ADME and toxicity analysis. This study explored the molecular interactions and binding affinities of identified compounds from A. calamus with crucial residues of IL-17, including Tyr62, Pro63, Ile66, Gln94, Ile96, Leu97, and Leu99. Results: The results revealed that magnosalicine and neotatarine exhibited remarkable binding affinities of -10.16 kcal/mol and -9.53 kcal/mol, respectively, indicating their strong interactions with IL-17. Moreover, both compounds displayed superior binding energies compared to other extract constituents. Interestingly, this study highlighted that all terpenoid compounds from the A. calamus rhizome extract were capable of interacting with these key residues of IL-17, resembling the interactions observed with the natural ligand (RMK) and methotrexate. Meanwhile, the analysis results revealed a safer ADME and toxicity profile for neotatarine compared to magnolalicine. Conclusions: This research unveils the promising potential of neotatarine as candidates for further exploration in therapeutic interventions targeting IL-17-related pathways. These findings shed light on the molecular insights of Acorus calamus L. compounds, providing valuable information for developing novel treatments for IL-17-associated disorders.

Introduction: One of the most frequent types of arthritis is osteoarthritis, also referred to as a degenerative joint disease. Interleukin-1β (IL-1β) and nitric oxide (NO) are essential factors in the pain response; IL-1β and NO are responsible for increasing the production of matrix metalloproteinases (MMP) and a disintegrin-like and metalloproteinases with thrombospondin motifs (ADAMS) in chondrocytes. Arcangelisia flava (L.) Merr. Has been traditionally used to treat jaundice, liver disease, diarrhea, fever, and inflammation. Methods: This study used in vitro and in vivo models to determine the effect of a 70 % ethanol extract of Arcangelisia flava (L.) Merr. stems on the inhibition of NO production in RAW 264.7 cells induced with lipopolysaccharide (LPS) and IL-1β in osteoarthritis rats induced with monosodium iodoacetate (MIA). The NO inhibition test was determined by the NO colorimetric assay using Griess reagent and measured by the ELISA plate reader. The measurement of joint diameter and hyperalgesia in osteoarthritis rats was carried out once a week for 7 weeks, and then the IL-1β levels were measured at weeks 3 and 7. Result: The viability of cell line this extract was greater than 80 %, and the extract at 25, 50, and 100 μg/mL significantly inhibited NO production (p

The rapid spread of the coronavirus disease 2019 (COVID-19) has led to the development of therapeutic inhibitor drug of SARS-CoV-2, which can inhibit the viral enzyme RNA-dependent-RNA-polymerase (RdRp), thereby preventing the replication, transcription, and synthesis of RNA virus in the host cells. Previous in-vitro studies revealed that Andrographis paniculata has the potential to inhibit the virus. Therefore, this study aims to isolate the specific compounds of Andrographis paniculata, which play a role in inhibiting SARS-CoV-2 RdRp using molecular docking. A total of 19 compounds were identified in previous literature studies, while remdesivir and favipiravir were used as the positive control. All compounds and proteins were applied to minimize and optimize energy. Furthermore, the docking method was carried out using Autodock 4.2.6 software with a specific grid box containing the active site of RdRp (ID: 6M71), and the Lamarckian Genetic Algorithm was used to determine the conformation. The best docking was screened on ADMET prediction and the binding energy was evaluated. There are 18 compounds of Andrographis paniculata including the top three, namely andrographolactone (∆G = -8.86 kcal/mol), andrographolide (∆G = -7.74 kcal/mol), and andrographidine-A (∆G = -7.68 kcal/mol), which showed the strongest binding affinity to the SARS-CoV-2 RdRp protein compared to other compounds and the positive control remdesivir (∆G = -5.73 kcal/mol) and favipiravir (∆G = -5.20 kcal/mol). Furthermore, active amino acids play a role in this interaction by forming strong hydrogen bonds, such as TYR 619, LYS 621, ASP 760, and ASP 623. Andrographolactone has the highest potential as SARS-CoV-2 RdRp inhibitor, hence, it can be used as a novel therapeutic candidate.