The Potential of Antivirus Compounds in Gletang (Tridax procumbens Linn.) in Inhibiting 3CLpro Receptor of SARS-CoV-2 Virus by In Silico

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

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)796-805
Number of pages10
JournalPharmacognosy Journal
Volume14
Issue number6
DOIs
Publication statusPublished - Nov 2022

Keywords

  • 3CLpro receptor
  • Antivirus
  • Gletang
  • In-silico
  • SARS-CoV-2

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