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All Journal JC-T (Journal Cis-Trans) : Jurnal Kimia dan Terapannya
I Gusti Made Sanjaya
Jurusan Kimia, Fakultas Matematika dan Ilmu Pengetahuan Alam, Universitas Negeri Surabaya, Indonesia.
Biochemistry, Genetics & Molecular Biology

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Studi In Silico Fitosterol dan Turunannya Sebagai Kandidat Obat Anti Kanker Payudara Julian Sagus Bramasta; I Gusti Made Sanjaya
JC-T (Journal Cis-Trans) : Jurnal Kimia dan Terapannya Vol. 5 No. 1 (2021)
Publisher : Universitas Negeri Malang

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.17977/um0260v5i12021p001

Abstract

Phytosterols and their derivatives have the potential to inhibit the growth of breast cancer, one ofwhich 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 bythe molecular docking method. The QSAR descriptor used was electronic, steric and hydrophobic. Thecharacters 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 withAutodock Tools 1.5.6 and Biovia Discovery Studio 2019. The results show that the best model of the HKSAequation 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 bestcompound (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.
Co-Authors Julian Sagus Bramasta