Molecular Docking Study of Red Betel Active Compounds (Piper Crocatum Ruiz & Pav) and Tamoxifene Medications as Estrogen-α (ER-α) Receptors that Play a Role in Breast Cancer
Siti Imroatul Maslikah1*), Sri Rahayu Lestari1), Nursasi Handayani1), Nik Ahmad Nizam Nik Malek2), Khairunadwa Binti Jemon2), Atikah Amalia1, Solichatul Afifah1
Universitas Negeri Malang
Abstract
Breast cancer is the second leading cause of cancer deaths among women. The most common triggers for breast cancer are excessive expression of estrogen-α receptors (ER-α) which play an important role in the growth, development and pathophysiology of the breast, so that ER-α is an attractive drug target. Tamoxifen is one of the Selective Estrogen Receptor Modulators (SERMs) to treat breast cancer patients, but this drug has a detrimental effect on the uterus, so a safe alternative is needed to use herbal ingredients such as Red Betel which is used by Indonesian people as traditional medicine. This study aims to predict the potential of compounds Kaempferitin, β-amyrin, Piperbetol, Piperine and Sesamin Sirih Merah as inhibitors of α-Estrogen Receptors (ER-α) through Molecular docking method, Potency Activity test and ADMET test using several software and web server. The docking results between the five red betel compounds and ER-α were at the same site as the Thamoxifen drug, through alkyl and hydrogen bonds with the affinity value of the red betel compound lower than the control drug. The results showed that red betel active compounds have the potential to be antineoplastic and antioxidant. Red betel active compounds have a good ADMET profile. The conclusions of this study are red betel compounds namely Kaempferitin, β-amyrin, Piperbetol, Piperine and Sesamin as potential candidates for breast anticancer drugs.
Keywords: Breast Cancer, Estrogen-α Receptor (ER-α), Virtual screening
Topic: Bioinformatics