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All Journal VALENSI Jurnal Kesehatan Bakti Tunas Husada JMM (Jurnal Masyarakat Mandiri) Kumawula: Jurnal Pengabdian Kepada Masyarakat
Pratita, Anindita Tri Kusuma
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The Potency of Alkaloid Derivates as Anti-Breast Cancer Candidates: In Silico Study Renadi, Sedin; Pratita, Anindita Tri Kusuma; Mardianingrum, Richa; Ruswanto, Ruswanto
Jurnal Kimia Valensi Jurnal Kimia VALENSI Volume 9, No. 1, May 2023
Publisher : Syarif Hidayatullah State Islamic University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15408/jkv.v9i1.31481

Abstract

Breast cancer is the most frequent malignancy in women worldwide. One of the target receptors for the treatment of breast cancer are estrogen, progesterone, and HER2 receptors. An alternative treatment using natural ingredients has been developed, one of which is alkaloid compounds. This study aims to determine the activity of alkaloid compounds as anti-breast cancer agents through an in-silico method. Virtual screening (AutoDock Vina), molecular docking (AutoDock Tools), molecular dynamics (Desmond), scanning Lipinski's rule of five, as well as pharmacokinetic and toxicity parameters, were performed. The results of virtual screening, molecular docking, and molecular dynamics show that the compounds daurisoline, solasodine, and sambutoxin have stable interactions with the HER2 receptor, with the lowest values of RMSD (Root Mean Square Deviation) and RMSF (Root Mean Square Fluctuation) compared to other compounds. Based on the results of the study conducted, it was shown that daurisoline, solasodine, and sambutoxin were predicted to be used as anti-HER2 candidates for the treatment of breast cancer.
Radiolabeling and In-Silico Study of 131I-(4-fluorobenzoyl-3-methylthiourea) as Radiopharmaceuticals for Breast Cancer Theranostics Pratama, Febby; Ruswanto, Ruswanto; Nofianti, Tita; Pratita, Anindita Tri Kusuma; Daruwati, Isti; Susilo, Veronika Yulianti; Holik, Holis Abdul
Jurnal Kimia Valensi Jurnal Kimia VALENSI, Volume 10, No. 1, May 2024
Publisher : Syarif Hidayatullah State Islamic University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15408/jkv.v10i1.34258

Abstract

The chemicals produced from thiourea are actively being studied as anticancer possibilities. In complexes with radionuclides like Iodine-131, the 1-(4-Fluorobenzoyl)-3-methyl thiourea is a promising ligand for theragnostic applications. This study aimed to label 1-(4-fluorobenzoyl-3-methylthiourea) with iodine-131 and observe its interaction with breast cancer receptors. The radiolabeling of 131I-(4-fluorobenzoyl-3-methylthiourea) uses the radioiodination method with Chloramine-T, and an in-silico investigation of breast cancer receptors was conducted. According to the results of molecular docking using AutoDockTools, this radiopharmaceutical molecule has the best activity on the HER2 receptor (PDB ID: 3PP0) compared to the native ligand and control positive, with a binding affinity of -6.13 kcal/mol and a Ki value of 32.05 mM. According to the molecular dynamics data using Desmond, the radiopharmaceutical molecule 131I-(4-Fluorobenzoyl-3-methylthiourea) displays good stability starting from the 50ns range. The indirect radioiodination method has successfully labeled 1-(4-Fluorobenzoyl-3-methylthiourea) with iodine-131.
Radiolabeling and In-Silico Study of 131I-(4-fluorobenzoyl-3-methylthiourea) as Radiopharmaceuticals for Breast Cancer Theranostics Pratama, Febby; Ruswanto, Ruswanto; Nofianti, Tita; Pratita, Anindita Tri Kusuma; Daruwati, Isti; Susilo, Veronika Yulianti; Holik, Holis Abdul
Jurnal Kimia Valensi Jurnal Kimia VALENSI, Volume 10, No. 1, May 2024
Publisher : Department of Chemistry, Faculty of Science and Technology Syarif Hidayatullah Jakarta State Islamic University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15408/jkv.v10i1.34258

Abstract

The chemicals produced from thiourea are actively being studied as anticancer possibilities. In complexes with radionuclides like Iodine-131, the 1-(4-Fluorobenzoyl)-3-methyl thiourea is a promising ligand for theragnostic applications. This study aimed to label 1-(4-fluorobenzoyl-3-methylthiourea) with iodine-131 and observe its interaction with breast cancer receptors. The radiolabeling of 131I-(4-fluorobenzoyl-3-methylthiourea) uses the radioiodination method with Chloramine-T, and an in-silico investigation of breast cancer receptors was conducted. According to the results of molecular docking using AutoDockTools, this radiopharmaceutical molecule has the best activity on the HER2 receptor (PDB ID: 3PP0) compared to the native ligand and control positive, with a binding affinity of -6.13 kcal/mol and a Ki value of 32.05 mM. According to the molecular dynamics data using Desmond, the radiopharmaceutical molecule 131I-(4-Fluorobenzoyl-3-methylthiourea) displays good stability starting from the 50ns range. The indirect radioiodination method has successfully labeled 1-(4-Fluorobenzoyl-3-methylthiourea) with iodine-131.
Co-Authors Amrullah, Muhammad Muzaki Fikri Bahri, Heri Syaiful FAJAR SETIAWAN Fathurohman, Mochamad Fathurohman, Mochamad Fauziah, Siska Rahmatul Gatut Ari Wardani Holis Abdul Holik, Holis Abdul Ira Rahmiyani Isti Daruwati Jenika, Vika Lusi Nurdianti, Lusi Mabruro, *De Hiban Fauzan Mutiarani, Sri Sentia Nurazizah, Rifah Octavia, Diva Rachma Pratama, Febby Putra, Gusti Teguh Dwi Rabbani, Dzilla Fadillah Ramadan, Rima Sonia Renadi, Sedin Richa Mardianingrum Ruswanto, Ruswanto Tita Nofianti, Tita Tresna Lestari, Tresna Veithzal Rivai Zainal Vera Nurviana Veronika Yulianti Susilo