DITHYMOQUINONE DAN SENYAWA TURUNANNYA SEBAGAI KANDIDAT INHIBITOR PROTEIN NUKLEOKAPSID SIN NOMBRE VIRUS: STUDI IN SILICO

Authors

  • Muhammad Darryl Aghzuwwan Fiddianova Universitas AIrlangga https://orcid.org/0009-0002-8666-9612
  • Ahmad Mukafi Mazidan Universitas Airlangga
  • I Gusti Agung Setiawan Universitas Airlangga
  • Nailah Putri Sisfani Universitas Airlangga
  • Nisrina Nazihah Azaly Universitas Airlangga
  • Nisrina Khairunnisa Universitas Airlangga
  • Alfiyatul Khoiriyah Universitas Airlangga
  • Arjuna Satrio Narendro Nutra Amputro Universitas Airlangga
  • Irfan Indradinata Putra Universitas Airlangga
  • Muhammad Bilal Akira Universitas Airlangga
  • Imam Siswanto Universitas Airlangga

DOI:

https://doi.org/10.61722/jssr.v4i4.11478

Keywords:

antiviral agents, molecular docking, Sin Nombre Virus, in silico study, dithimoquinone derivatives, agen antivirus, studi in silico, turunan dithymoquinone

Abstract

Hantavirus infection remains a global health problem due to its high mortality rate and the lack of specific antiviral therapies. Sin Nombre Virus (SNV) is one of the most pathogenic hantavirus species, causing Hantavirus Cardiopulmonary Syndrome (HCPS) characterized by severe respiratory failure and high fatality rates. The nucleocapsid protein (NP) plays a critical role in the viral life cycle, making it a potential target for inhibitor development. This study aimed to evaluate the potential of dithymoquinone (DTQ) and ten of its derivatives as inhibitors of SNV nucleocapsid protein through an in silico approach. Molecular docking analysis was employed to predict binding affinity and molecular interaction patterns between ligands and the target protein (PDB ID: 5E05). The results showed that DTQ10 (with -NH-C₆H₄-COOH substituent) exhibited the best total grid score (-55.14 kcal/mol), supported by its larger molecular size and higher molecular weight, which enhance van der Waals interactions. Meanwhile, DTQ08 (with -NH-C₆H₅ substituent) demonstrated the best grid electrostatic (-5.61 kcal/mol) with a competitive total grid score (-49.96 kcal/mol), making it a superior candidate due to its strong polar interaction stability. These findings suggest that DTQ derivatives, particularly DTQ08 and DTQ10, have promising potential as inhibitors against the nucleocapsid protein of Sin Nombre Virus and warrant further investigation through in vitro and in vivo studies.

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2026-06-30

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Vol. 4 No. 4 (2026): Agustus: Jurnal Sains Student Research

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