Mangostenone bioactive compound from Garcinia mangostana L. as antiviral agent via dual inhibitors against E6 HPV 16/18 oncoprotein through computational simulation Kharisma Viol Dhea1,2, Listiyani Priscilla2, Murtadlo Ahmad Affan Ali2, Pradana Rizal Adistya Putra2, Ansori ANM3, Nugraha Alexander Patera4, Rahayu Shilfiana5, Rahmawati Cici Tya1, Obukhova Angelina Andreevna6, Gasanov Zurab Aslanovich6, Dzaurova Zalina Ahmedovna7, Osmanov Ramazan Magomedgadjievich6, Sizonenko Marina Nikolaevna8, Rebezov Maksim9,10, Jakhmola Vikash11, Purnobasuki Hery1, Wahyuni Dwi Kusuma1,* 1Department of Biology, Faculty of Science and Technology, Universitas Airlangga, Surabaya, Indonesia 2Computational Virology Research Unit Division of Molecular Biology and Genetics, Generasi Biologi Indonesia Foundation, Gresik, Indonesia 3European Virus Bioinformatics Center, Jena, Germany 4Department of Orthodontics, Faculty of Dental Medicine, Universitas Airlangga, Surabaya, Indonesia 5Department of Biology, Faculty of Science and Technology, Universitas Islam Negeri Sunan Kalijaga, Yogyakarta, Indonesia 6Medical and Preventive Faculty, Rostov State Medical University, Rostov-on-Don, RussiaRussian Federation 7Faculty of Pediatrics, Rostov State Medical University, Rostov-on-Don, RussiaRussian Federation 8Medical and Biological Faculty, North Caucasus Federal University, Stavropol, RussiaRussian Federation 9Department of Scientific Research, V. M. Gorbatov Federal Research Center for Food Systems, Moscow, RussiaRussian Federation 10Faculty of Biotechnology and Food Engineering, Ural State Agrarian University, Yekaterinburg, 620075, RussiaRussian Federation 11Uttaranchal Institute of Pharmaceutical Sciences, Uttaranchal University, Dehradun, Uttarakhand, India *Corresponding Author E-mail: dwi-k-w@fst.unair.ac.id
Online Published on 5 February, 2024. Abstract HPV is a DNA virus from Papillomaviridae about 170 types have been identified and most of these viruses can triger cervial cancer disease. Types of HPV that can trigger cervical cancer consist of HPV-16 and HPV-18 with around 70% of cases, HPV-6 and HPV-11 only trigger genital warts. Types of HPV-16 and HPV-18 are high risk in triggering cervical cancer. High risk HPV types have the ability to interfere with the performance of tumor suppressors in cells through oncoprotein activity. E6 is a crucial oncoprotein because it allows degradation of tumor suppressors in host cells, E6 can be a major target in antiviral drug design. Inhibition of the E6 domain by antiviral candidate compounds is an important part of preventing the formation of the E6-p53 complex and preventing cancer development. Garcinia mangostana L. (Mangosteen) is a traditional medicine for treating bacterial, viral, fungal infections, as an antioxidant, and for degenerative diseases. This study aims to explore the potential of mangostenone compounds from Garcinia mangostana L. as HPV antivirals through inhibition of the E6 oncoprotein on HPV-16 and HPV-18 through in silico study. In silico analysis methods such as drug likeness, antiviral probability, docking simulation, chemical interaction analysis, and molecular visualization were used in this study to reveal HPV antiviral candidates from Mangostenone derivatives. Mangostenone derivative compounds from Garcinia mangostana L. can be antiviral candidates for HPV through a dual inhibitory mechanism by Mangostenone A. These compounds have strong activity through more negative binding affinity values and weak bonds such as hydrogen and hydrophobic bonds compared to other mangostenone derivative compounds. Top Keywords Antiviral, Dual Inhibitors, Garcinia mangostana, HPV, Mangostenone. Top |