Rahadian Zainul, Rismi Verawati, Herland Satriawan, Teresa Liliana Wargasetia, Devi Purnamasari, Amalia Putri Lubis, Bahrun, Riso Sari Mandeli, Muhammad Thoriq Albari, Viol Dhea Kharisma, Vikash Jakhmola, Maksim Rebezov, A.N.M. Ansori
This study aims to analyze the potential of Thaflavine, a compound found in green tea (Camellia sinensis), as an inhibitor in inhibiting B-cell lymphoma through its interaction with the BCl2 apoptosis regulator using an in-silico approach. The research methodology involved the use of software tools such as PyMOL, PyRx, Protein Plus, and the Lepinski Rule. Through molecular docking analysis using PyMOL and PyRx, the findings of this study demonstrate significant interactions between Thaflavine and BCl2, with Binding Affinity values of -5.5, -4.6, and -4.6, and RMSD values of 0, 1.436, and 2.292. The analysis using Protein Plus indicates the presence of interactions between Thaflavine and BCl2. Additionally, the analysis using the Lepinski Rule of Five reveals that Thaflavine meets the criteria as a potential drug compound, with a molecular weight of 549, 9 hydrogen bond donors, 12 hydrogen bond acceptors, a log P value of -2.5, and a molar reactivity of 119.17. The findings of this study provide important contributions to the development of therapies for B-cell lymphoma through an in-silico approach. However, further research is needed for i it d i i lid ti © 2023 Phcogj.Com.
Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Indonesia; Institute of Ocean and Earth Sciences, Advanced Studies Complex, University Malaya, Kuala Lumpur, Malaysia; Faculty of Medicine, Universitas Maranatha Christian, Bandung, Indonesia; Department of Radiology, Universitas Awalbros, Pekanbaru, Indonesia; Doctoral student of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Hasanuddin, Indonesia; Environmental and Policy Researcher, Environmental Science Program, Universitas Negeri Padang, Indonesia; Informatics Engineering, Faculty of Computer Sciences, Universitas Brawijaya, Malang, Indonesia; Center for Advanced Material Processing, Artificial Intelligence, and Biophysic Informatics (CAMPBIOTICS), Universitas Negeri Padang, Indonesia; Faculty of Science and Technology, Universitas Airlangga, Surabaya, Indonesia; Generasi Biologi Indonesia Foundation, Gresik, Indonesia; Uttaranchal Institute of Pharmaceutical Sciences, Uttaranchal University, Dehradun, India; Department of Scientific Research, V. M. Gorbatov Federal Research Center for Food Systems, Moscow, Russian Federation; Faculty of Biotechnology and Food Engineering, Ural State Agrarian University, Yekaterinburg, Russian Federation
