Abstract

DOCKING, ABSORPTION, DISTRIBUTION, METABOLISM AND TOXICITY PREDICTION OF ANTICANCER COMPOUNDS FOUND IN PLANTS

Resmi Mustarichie*, Sohadi Warya, Moelyono Moektiwardoyo, Sandra Megantara, Febrina Amelia Saputri

ABSTRACT

The aim of this study was to obtain prediction docking properties as well as information regarding pharmacokinetic properties of oral absorption, distribution, metabolism, and toxicity (ADMET) using in silico methods of some potential anti-cancer compounds normally derived from plants. Our previous study proved that quercetin, casticin, β-sitosterol, geneistein, daedzein, catechin using cisplatin as positive control can function as anti-inflammatory drugs on breast cancer. Testing also demonstrated against the former cell line MCF-7 and T47D. This study reports as to whether the said compound is well absorbed and distributed in the body so as to allow effective usage of these compounds. It was found that 22 test substances including catechins, acetogenin, bruceantin, bryostatin, camphotecin, curcumin, docetaxel, elipticine, etoposide, harringtonine, homoharringtonine, irinotecan, maytansine, Noscapine, paclitaxel, podophyllotoxin, topotecan, vicenin, vinblastine, vindesin, vincristine and vinorelbin indicated affinity ligand binding to the receptor Erα of breast cancer. The affinity prediction of six compounds namely quercetin, β-sitosterol, casticin, genistein, daedzein and catechin indicated that ADMET properties of these compounds were comparable to cisplatin and tamoxifen standards. Based on the overall results, it is concluded that the methods shown in this paper may be used to other anticancer compounds from plants.

Keywords: Anticancer compounds, in-silico, ADMET, docking, medicinal plants.