Yuna Islamiati, Yani Suryani, Ayuni Adawiyah, Opik Taufiqurrohman, Viol Dhea Kharisma, Devi Purnamasari, Nunuk Hariani Soekamto, Anny Setijo Rahaju, Kuswati, Riso Sari Mandeli, Kawther Ameen Muhammed Saeed Aledresi, Nur Farhana Mohd Yusof, Maksim Rebezov, Shimanovskaya Yanina, Belyakova Natalia, Dmitriy Kulikov, Gulnara Mullagulova, Rahadian Zainul, Muhammad Thoriq Albari
SARS-CoV-2 virus has caused pandemic disease since the end of 2019. Virus transmission occurs through droplet and infects the host's respiratory tract rapidly. Viral propagation occurs through translation process of genome +ssRNA, then it being replicated forming some new body parts of virus and assemblied into virions that ready to infect. During the replication process, the translated viral genome in the form of polyprotein will be cut into smaller components by proteases, which one is 3CLpro. The presence of the 3CLpro receptor is used in drug development through in-silico molecular docking process to minimize failures before laboratory test. The antivirus compounds that used to inhibit the 3CLpro receptor are from gletang plant (Tridax procumbens Linn.). This study aim is to determine the value of binding affinity, the interaction between compounds and receptor, and the effect of drug components. The research was conducted by in-silico through the molecular docking process of 3CLpro receptor and antivirus compounds of gletang (Tridax procumbens Linn.), including betulinic acid, kaempferol and lignan. The results showed that the binding affinity of betulinic acid was -6.6 kcal/mol, kaempferol was -5.6 kcal/ mol and lignan was -5.4 kcal/mol. The interaction form of compounds and receptor was hydrogen bond, electrostatic, hydrophobic, and van der Waals. Compared to baicalein compound as a positive control with the value of binding affinity was -6.7 kcal/mol and its interaction with 3CLpro receptor, showed betulinic acid, kaempferol and lignan have smaller ability but they have the potential to inhibit the 3CLpro receptor. © 2022 Phcogj.Com.
Department of Biology, Faculty of Science and Technology, UIN Sunan Gunung Djati Bandung, Bandung, Indonesia; DepartmentofBiology, Faculty of ScienceandTechnology, Universitas Airlangga, Surabaya, Indonesia; Division of Molecular Biology and Genetics, Generasi Biology Indonesia Foundation, Gresik, Indonesia; Department of Radiology Engineering, Universitas Awal Bros, Pekanbaru, Indonesia; Department of Chemistry, Faculty ofMathematics and Natural Science, Hasanuddin University, Indonesia; Department of Pathology, Faculty of Medicine, Universitas Airlangga, Surabaya, Indonesia; Biology Education Study Program, Faculty of Teacher Training and Education, Jember University, Indonesia; Environmental Science, Postgraduate Programme, Universitas Negeri Padang, Padang, Indonesia; Biochemistry Department, Hawler Medical University, Arbil Governorate, Iraqi Kurdistan, Erbil, Iraq; College of Engineering (Chemical), Universiti Teknologi MARA (UiTM), Jalan Purnama, Bandar Seri Alam, Johor, Masai, Malaysia; 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; Department of Scientific Research, Russian State Agrarian University, Moscow, Russian Federation; Russian State Social University, Moscow, Russian Federation; K.G. Razumovsky Moscow State University of Technologies and Management, the First Cossack University, Moscow, Russian Federation; Center for Advanced Material Processing, Artificial Intelligence, and Biophysic Informatics (CAMP-BIOTICS), Universitas Negeri Padang, Padang, Indonesia; Department of Chemistry, Faculty of Mathematics and Natural Sciences Universitas Negeri Padang, Padang, Indonesia; Department of Informatics Engineering, Faculty of Computer Sciences, Universitas Brawijaya, Malang, Indonesia
