Computational Bioactivity, Pharmacological, Biofarmasetic And Toxicity Properties Analysis For Anti-Breast Cancer Acmella olerac(L.) R.K.Jansen Flowers In Silico Studies Muhammad Shofi* and Rifqi Hilman,
Departement of Biology, Faculty of Mathematics and Natural Science, Malang Satte University, Malang 65145, East Java, Indonesia
Abstract
The development of apoptotic agents from natural plant products may have a beneficial effect as a promising candidate for cancer therapy. The study about the efficacy of Acmella oleraceae (L.) R.K.Jansen Flowers on breast cancer are still limited.
Aims: To elucidate the molecular mechanisms underlying the anti-breast cancer activity of Acmella oleraceae by in silico analysis.
Methods: seventeen bioactive compounds of Acmella olerac(L.) {(N-Alkylamide = spilanthol), Alpha dan beta amyrin ester, stigmasterol, Beta sitosterol, Alpha 1-sitosterol, 3-acetyl aleuritic acid, scopoletin, vanillic acid, trans ferulic, trans isoferulic), (acmelonate = 7Z,9E)-2-oxo-undeca-7,9-dienyl 3-methylbut-2-enoat), and beta - caryophyllene, Beta- pinene, myrcene, caryophyllene oxide, limone)} were used for this study. The canonical smiles were investigated and bioactive compounds were retrieved from PubChem and Insert into PASS server to determine the biological activity using. Compounds were docked with several protein targets, including ESR1, MAP2K2 and PGR. Molecular docking was done by Pyrx 0.8 software and visualized by Pymol and Discovery Studio software. The pharmacological properties of investigated bioactive compounds were analyzed using the SwissADME web server. Toxicity properties were analyzed using Protox. Results: The seventeen bioactive compounds of Acmella olerac(L.) R.K.Jansen. Flowers have anticancer properties and might be expected to be involved in estrogen pathways related to breast cancer. Results showed that various biological activities have a potential as anticancer of all investigated compounds including TP53 expression enhancer,Apopotosis agonist, Ovulation inhibitor, Antineoplastic, Steroid synthesis inhibitor,Caspase 3 stimulant, Caspase 8. Based on SwissADME analysis, it is known that most of the all investigated bioactive compounds show optimum lipophilicity, size, polarity, solubility, and flexibility. candidate, so it needs to be studied further.
Keywords: Acmella oleraceae- Anti-cancer- breast cancer- bioactive compounds
