Melanocytic tumors are a type of cancer that is most commonly found on the skin. The melanoma prevalence rate has risen dramatically over the last 50 years. As a result, the discovery of new therapeutic agents is critical. The BRAF kinase is one of the receptors involved in cell apoptosis. Dabrafenib is a selective BRAF inhibitor with common side effects such as rash, photosensitivity, and hyperkeratosis. Meanwhile, Acalypha indica is a plant that has been widely reported as a source of antiproliferative and proapoptotic compounds. However, the phytochemicals in A. indica that play an important role in melanocytic tumors have yet to be discovered. Molecular docking is a structure-based drug design method that is used to identify potential hits during the drug discovery process. The aims of this study are to obtain candidate lead compounds for BRAF kinase based on binding mode interaction and binding stability by using AutoDock 4.2 and GROMACS 2019.6, respectively, for molecular docking and molecular dynamics (MD). The native ligand, SM5, has estimated free energy of binding and an inhibitory constant of -5.93 kcal/mol and 45.30 µM, respectively. 2-Methyl anthraquinone, chrysin, stigmasterol, and γ-sitosterol have higher binding energy, with an estimated free energy of binding of -6.24, -6.67, -6.35, and -6.14 kcal/mol, respectively. According to the MD simulation, stigmasterol and γ-sitosterol will be more effective at stabilizing the 6XFP complex during 100 ns. Finally, stigmasterol and γ-sitosterol are potential lead compounds as BRAF inhibitors.

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Curculigoside A is a major bioactive phenolic glycoside of the medicinal plant of Curculigo orchioides. The present study was intended to obtain detail information of the pharmacokinetic properties including oral absorption, distribution, metabolism and toxicity of curculigoside A and its derivatives using in silico methods. Pharmacokinetic properties, absorption as well as distribution prediction using parameters of HIA (Human Intestinal Absorption), plasma protein binding, and permeability to Caco-2 cells were studied using the PreADMET and Toxtree package. The result showed that curculigoside A has absorption properties and permeability (permeability: middle) at medium level, and weakly bound to plasma proteins. Aglycone of curculigoside A was predicted to have good absorption properties and its permeability (permeability: middle) at medium level, and weakly bound to plasma proteins. Its derivatives, compounds of (2), (3), (4), (5), and (12), showed better absorption and distribution properties than that of curculigoside A. Toxicity prediction of curculigoside A and its derivatives showed no mutagenic or carcinogenic properties.

The public widely uses kersen (Muntingia calabura L) fruit for consumption and treatment because Kersen fruit has various vitamins, minerals, and secondary metabolite compounds that reduce free radicals. The purpose of this study was to see the effectiveness of kersen fruit as an antioxidant agent. In this study, the samples used were ethanol extract (EE), Aqueous ethanol fraction (EF), ethyl acetate fraction (EAF), and n-hexane (HF) fraction from kersen fruit (Muntingia calabura L). The samples were evaluated by observing the antioxidant activity profile using various methods, i.e., nitric oxide, β-carotene bleaching assay, hydroxyl radicals, and iron chelating. The results of this study showed that the IC50 values of EE (31.05 μg/mL), AEF (33.86 μg/mL), FEA (40.48 μg/ml) gave powerful antioxidant activity while HF showed weak results (459 μg/ml). In the nitric oxide method. The hydroxyl radical method with IC50 values of 32.06 μg/mL (EE), 38.73 μg/mL (EF), 22.18 μg/mL (EAF) gave very strong activity, and 53.37 μg/mL (HF) with strong activity. The β-carotene bleaching method gave powerful antioxidant activity results with IC50 values <50 μg/mL in each sample. The Iron Chelation method showed weak antioxidant activity (IC50 > 200 μg/mL) of each sample. Based on the results obtained, it can be concluded that the antioxidant activity of extracts and fractions in kersen fruit has a different activity profile according to the test method used.