Studi In Silico Fitosterol dan Turunannya Sebagai Kandidat Obat Anti Kanker Payudara

Abstract

Phytosterols and their derivatives have the potential to inhibit the growth of breast cancer, one of
which is β-sitosterol, which has been shown to reduce tumor size after consumption in previous studies.
This study aims to examine anti-breast cancer drugs from phytosterol compounds and their derivatives.
The study was conducted using the Quantitaitve Structur-Activity Relationship method and strengthened by
the molecular docking method. The QSAR descriptor used was electronic, steric and hydrophobic. The
characters of each descriptor were computed using NWchem and Gamess (DFT method, 6-31 * base set),
SwissAdme, Molinspiration, and pkCSM. Tethering and molecular visualization were carried out with
Autodock Tools 1.5.6 and Biovia Discovery Studio 2019. The results show that the best model of the HKSA
equation for medicinal compounds from phytosterol compounds is Log P = 316.46 + (-1.513 * MR) + (-
0.668 * V) + (3,926 * P) + (-18,235 * Homo) + (2,757 * Lumo), from this equation we get the best
compound (9aR, 11aR) ‐7 ‐ chloro ‐ 1 - ((5R) ‐5‐ethyl‐6‐methylheptan‐2‐yl]‐9a,11a‐dimethyl‐1H, 2H, 3H,
3aH, 3bH, 4H, 6H, 7H, 8H, 9H, 9aH, 9bH, 10H, 11H, 11aH‐cyclopenta[a]phenanthren7‐ol.