02296nas a2200241 4500008004100000024000600041245017000047210006900217260001700286300001200303490000700315520154300322653001001865653001301875653001801888653001201906653002301918100002301941700002801964700002101992700000502013856003602018 2022 eng d a600aMolecular Docking Estrogen Receptor Alpha Antagonist and P53- MDM2 Inhibitor, ADMET Prediction of Alkaloid Compound from Mitragyna speciosa for Breast Cancer Therapy0 aMolecular Docking Estrogen Receptor Alpha Antagonist and P53 MDM cJanuary 2023 a912-9160 v143 a

Introduction: Breast cancer is one of the major universal health problems affecting more than two million cases per year. Estrogen receptor alpha (ERα) and P53 are common targets for the treatment of breast cancer and are primarily involved in cell proliferation. The function of p53 protein is regulated by direct binding to MDM2 protein. Therefore, inhibition of p53-MDM2 interaction leads to reactivating p53 activity. Alkaloid compounds generally have potential anticancer effect. Alkaloid compound from Mitragyna speciosa have the potential for anticancer. Methods: The method used is molecular docking with AutoDockTools 1.5.6 program. Predict the properties of physicochemical, pharmacokinetic, and toxicity prediction tests (ADMET) using pkCSM. Results: The results showed that speciophylline, corynoxine A, and corynoxine B have the best values in free binding energy (ΔG) for estrogen receptor (ERα) alpha receptor. Meanwhile, mitraphylline, mitrafoline, and corynoxine B have the best values for protein P53. Predict ADMET using the pkCSM, the alkaloid compound has strong lipophilicity and good permeability so it predicts the ability to penetrate intestinal cell membranes and the skin membrane. Spesiofilin, mitraphylline, and mitrafolin are not expected hepatotoxic. Conclusion: Speciophylline and mitraphylline have potential as anticancer drugs through the inhibitory of estrogen receptor alpha and MDM2 reseptor.

10aADMET10aAlkaloid10aBreast cancer10aDocking10aMitragyna speciosa1 aPriatna, Puja, Adi1 aPratama, Rizki, Rahmadi1 aWidyowati, Retno1 a uhttps://phcogj.com/article/1929