JURNAL - MACROALGAE BIOACTIVE COMPOUNDS FOR THE POTENTIAL ANTIVIRAL OF SARS-COV-2: AN IN SILICO STUDY

Padmi, Hasriaton and Kharisma, Viol Dhea and Ansori, Arif Nur Muhammad and Sibero, Mada Triandala and Widyananda, Muhammad Hermawan and Ullah, Md. Emdad and Gumenyuk, Olga and Chylichcova, Svetiana and Bratishko, Natalia and Prasedya, Eka Sunarwidhi and Sucipto, Teguh Hari and Zainul, Rahadian (2022) JURNAL - MACROALGAE BIOACTIVE COMPOUNDS FOR THE POTENTIAL ANTIVIRAL OF SARS-COV-2: AN IN SILICO STUDY. Journal of Pure and Applied Microbiology, 16 (2). pp. 1018-1027. ISSN 09737510, 2581690X

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Abstract

Coronavirus disease (COVID-19), which was due to novel coronavirus was detected in December 2019 in Wuhan, China for the first time and spread rapidly became a global pandemic. This study aimed to predict the potential of macroalgae compounds as SARS-CoV-2 antiviral by inhibiting of ACE2 receptor through in silico approach. Twenty-seven macroalgae compounds were obtained from PubChem (NCBI, USA), while target protein ACE2 receptor was collected from Protein Data Bank (PDB). Then the initial screening study drug-likeness conducted by Lipinski rule of five web server and prediction of bioactive probability carried out by PASS (Prediction of activity spectra for biologically active substances) Online web server. After those compounds were approved by Lipinski's rule of five and PASS online prediction web server, the blind docking simulation was performed using PyRx 0.8 software to show binding energy value. Molecular interaction analysis was done using BIOVIA Discovery Studio 2016 v16.1.0 and PyMOL v2.4.1 software. There are six macroalgae compounds approved by Lipinski's rule of five and PASS Online Analysis. The result is that macroalgae compound siphonaxanthin among 27 macroalgae compound showed strong binding energy to bind ACE2 receptor with -8.8 kcal/mol. This study also used the SARS-CoV-2 drugs as positive control: remdesivir, molnupiravir, baricitinib, lopinavir, oseltamivir, and favipiravir. The result shows that siphonaxanthin has lowest binding energy than the common SARS-CoV-2 drug. Macroalgae compounds are predicted to have potential as SARS-CoV-2 antiviral. Thus, extension studies need to investigate by in vitro and in vivo analysis for confirmation the siphonaxanthin's inhibitory activity in combat SARS-CoV-2.

Item Type:	Article
Keywords (Kata Kunci):	Antiviral, COVID-19, Macroalgae, Medicine, SARS-CoV-2
Subjects:	Q Science > Q Science (General)
Divisions:	Fakultas Matematika dan ilmu Pengetahuan Alam
Depositing User:	Mr Eka Sunarwidhi Prasedya
Date Deposited:	12 Apr 2023 07:56
Last Modified:	12 Apr 2023 07:56
URI:	http://eprints.unram.ac.id/id/eprint/36192

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