Songga (Styrchnos lucida R.Br) is a plant that has potential to be developed as an anti-breast cancer against. This study was conducted to predict the secondary metabolite derived from songga, which potential as anti-breast cancer through inhibition of estrogen receptor-α. A molecular docking study was carried out using Autodock Vina assisted by AutodockTool and Biovia Discovery Studio. The study used estrogen receptor-α as a protein and ten compounds from songga as ligands. The 3D structure of estrogen receptor-α and ten ligands were obtained from Protein Data Bank and the PubChem database. The result revealed that strychnine N-oxide is the compound that has the lowest free binding energy and inhibition constant with the value 9.6 kcal/mol and 0.09 µM, respectively. This indicated that strychnine N-oxide has an excellent affinity for estrogen receptor-α. Thus, this compound is predicted to inhibit the estrogen receptor-α and can be developed as anti-breast cancer. However, further investigations such as molecular dynamics simulation, in vitro and in vivo assays should be undertaken.

Cyperus rotundus L. is a weed that can be developed as an anti-cervical cancer agent. Cyperus rotundus L. produces various secondary metabolites influenced by environment-related abiotic factors. Variations in the chemical composition of C. rotundus L. can affect its cytotoxic activity. This study was undertaken to determine the influence of ecological zones on the chemical composition and cytotoxic activity of C. rotundus L. The samples were collected from the highland, lowland, and coastal areas in the Lampung province, Indonesia, and extracted with ethanol (technical grade, 96%). The chemical compositions of the extracts were examined using gas chromatography-mass spectrometry analysis, and the cytotoxic activity was assessed in HeLa cervical cancer cells by 3-(4,5-dimethylthiazol-2-yl)-2,5- diphenyltetrazolium bromide assay using a 96-well microplate. The results showed that C. rotundus L. from three different ecological zones had different chemical compositions and cytotoxic activities. The C. rotundus L. extracts from the highland area had a moderate cytotoxic activity with an IC₅₀ value of 69.26 μg/ml, whereas those from the lowland and coastal areas did not have cytotoxic activity. This cytotoxic activity potential was due to the presence of methyl trisporate B, δ-selinene, and longiverbenone. Further research is warranted regarding other environment-related abiotic factors that could influence the chemical composition and cytotoxic activity of C. rotundus L.

As the enzyme responsible for the uric acid formation, Xanthine oxidase was considered to be a therapeutic target for hyperuricemic treatment. This study was carried out to assess the potential of caryophyllene, and its derivates usually present in the natural product to inhibit Xanthine oxidase. The molecular docking using Autodock Tool and Biovia Discovery Studio was conducted to visualize the molecular interaction and to reveal the structure-activity relationship of those compounds. The results showed that the derivates of caryophyllene showed a higher affinity to Xanthine Oxide than Allopurinol. Among those all, caryophyllene oxide has the most stable bonding to xanthine oxide. Structure-activity relationship analysis showed that the chemical properties of the compound affected the affinity and molecular interaction to the enzyme as the target site in this study. The number of double bonds, substituents position, conformational structure related to steric hindrance, and the presence of lactone ring were assumed to influence the xanthine oxide inhibitory activity of caryophyllene derivates.

Cyperus rotundus Linn is a plant that is historically used in traditional medicine with anti-cancer potential. Despite the evidence of C. rotundus anti-cancer effect on various human carcinoma cell lines, its pharmacological mechanism remains unclear, particularly its non-polar fraction. This study was employed to provide mechanistic insight regarding the anti-cancer properties of C. rotundus non-polar fraction by integrating in silico and in vitro approach. The network pharmacology study was used to observe the molecular targets of n-hexane fraction of C. rotundus, confirmed by molecular docking simulation using Autodock 4.2. The in vitro toxicity using BSLT method was used to strengthen the in silico result. The network pharmacology investigation revealed several core targets including PI3K, MAPK1, mTOR, RAF1, and NF-κB in the potential anti-cancer mechanism of C. rotundus. The molecular docking study illustrated that compound 3 (Isopetasol) and compound 9 (alpha-cyperone) as the most promising compound in n-hexane fraction of C. rotundus, with free binding energies consistently less than -7 kcal/mol in all targets. The in vitro BSLT signified the in silico results, highlighting the highest toxicity of fraction 3 exhibited among others. Integrating the network pharmacology and molecular docking simulation along with in vitro toxicity have provided evidence of the anti-cancer potential of n-hexane fraction of C. rotundus. Specific compounds and the molecular targets responsible for its anti-cancer properties have been identified, warranting further investigations.