Effectiveness of Evodiamine and Evodone as Ovarian Anticancer In Silico

Abstract

Cancer is a disease that is still a global problem which ranked second leading cause of death, amounting to 13% after cardiovascular disease. Cancer of the ovaries arethe second most common group of gynecologic cancers and accounts for about 5% of all women's cancers. Chemotherapy (chemo) is the use of drugs to treat cancer. Chemo can be useful to kill very small amounts of cancer cells that may still be around after surgery, for cancers that have metastasized (spread), or to shrink very large tumors to make surgery easier. Chemo drugs can cause side effects. These side effects usually go away after treatment is finished. Therapeutic herbs and their derivative phytocompounds are being progressively more accepted as useful complementary treatments for cancer. Zodia (Evodia sp) is Indonesian endemic plants containing some active compounds as anticancer there are evodiamine and evodone. In this study, we investigated the effectiveness of evodiamine and evodone by in silico method to treat varian cancer. This study uses Autodock, PyRx and LigPlot software with the method used is molecular docking. The docking results showed the effectiveness of the two compounds was assessed from binding affinity on evodiamine of-7 kcal/mol RMSD (Root Mean Square Deviation) of 1.66 Å, while the evodone compound was-5.8 kcal / mol and 2.52 Å. From these results, can be proven that the evodiamine compound has the most effective results as an ovarian anticancer compound in silico.

In Silico Assay of Antibacterial Activity of Binahong (Anredera cordifolia) Leaf Extract to Streptococcus pneumoniae

“…The third stage was the collection of the 3D structure of the active compound of the binahong leaf extract and the comparative antibiotic from PubChem. The fourth stage minimized the structure of active compounds and antibiotics to increase flexibility so that it will produce low binding affinity [18].…”

“…The molecular docking test was performed by using PyRx software to interact with the active chemical compound of binahong leaf extract (A. cordifolia) with the protein target of S. pneumoniae PBP2. The results obtained were RMSD (Root Mean Square Deviation) values and binding affinity values [18]. The docking results were visualized using PyMOL and LigPlot software and indicated the type of bond and the amino acid residues.…”

In Silico Antibacterial Activity of Selected Active Compounds of Cherry Leaf (Muntingia calabura) to Staphylococcus aureus

“…A molecular docking assay was carried out using PyRx software. The results of the analysis obtained were in the form of binding affinity values and Root Mean Square Deviation (RMSD) values [17]. Visualization of docking results was done using PyMol and Ligplot software.…”

Study of The Potential Compound on Leaves of Syzygium samarangense as An Antibacterial to Streptococcus pneumoniae

“…(ligand sample information obtained from the compound database), and minimization (to make the ligand more flexible and produce the lowest energy when it binds to the target protein binding site) [13].…”

“…This stage was carried out using AutoDock and Notepad++ software. The minimization stage aims to convert the compound from .sdf to .pdb format through the PyRx software in order to make the ligand more flexible and produce the lowest binding energy when docked [13] Structure preparation of active compounds and drugs was carried out to stabilize the 3D structure because a stable structure will minimize the energy involved in pharmacokinetic and pharmacodynamic testing, where penicillin-type antibiotic drugs are used as comparators [14]. The drug effect can be determined by the concentration of the drug on its target receptor and the pharmacodynamic effect of the interaction of the receptor with the drug [15].…”