| Autor: |
Ruswanto, Ruswanto, Nofianti, Tita, Lestari, Tresna, Septian, Ade Dwi, Firmansyah, Agung Purnama, Mardianingrum, Richa |
| Předmět: |
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| Zdroj: |
Jordan Journal of Biological Sciences; Mar2024, Vol. 17 Issue 1, p153-161, 9p |
| Abstrakt: |
Breast cancer is the most common cancer in Indonesian women. A number of drugs derived from native ingredients have been widely developed and researched for the treatment of breast cancer, one of which is propolis from Indonesia. This study aims to determine the interaction of propolis bioactive compounds on the breast cancer receptor ERα and to establish its pharmacokinetic and toxicity properties in silico. The methods used include virtual screening toxicity, pharmacokinetics, docking, and molecular dynamic simulation of 111 bioactive compounds of propolis from was collected from database and compared with 4-hydroxytamoxifen (4-OHT). The results of virtual screening showed that propolis bioactive compounds had good pharmacokinetics, were not toxic and had the best Gibbs free energy (ΔG) and inhibition constant (Ki). Molecular dynamics simulations were continued for three compounds with the best virtual screening values, namely 4-OHT, PRO9 and PRO62. The conclusion of the molecular mechanics-Generalised Born surface area (MM-GBSA) calculation showed that PRO62 has the smallest ∆Gtotal value (-48.469 Kcal/mol) compared to 4-OHT and PRO9. The bioactive compound propolis, namely PRO62 or lanosterol (3-beta), has a more stable interaction than 4-OHT against ERα. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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