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Combinatorial Chemistry & High Throughput Screening

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ISSN (Print): 1386-2073
ISSN (Online): 1875-5402

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Research Article

Potential of 24-Propylcholestrol as Immunity Inducer against Infection of COVID-19 Virus: In Silico Study Immunomodulatory Drugs

Author(s): Dikdik Kurnia*, Ika Wiani, Achmad Zainuddin, Devi Windaryanti and Christine Sondang Gabriel

Volume 26, Issue 2, 2023

Published on: 21 June, 2022

Page: [383 - 391] Pages: 9

DOI: 10.2174/1386207325666220509184838

Price: $65

Abstract

Background: COVID-19 (Coronavirus Disease 2019) caused by SARS-CoV-2 (Severe Acute Respiratory Syndrome Coronavirus 2) has infected millions of people and caused hundreds of thousands of deaths worldwide. However, until now no specific drug for SARS-CoV-2 infection has been found. This prompted many researchers to explore compounds as anti-SARS-CoV-2 candidates. One of the efforts to deal with the spread of the COVID-19 virus is to increase the body's immune system (immune). Medicinal plants are known to have the ability as immune-modulators, one of which is Betel leaf (Piper betle L.) which has good activity as antibacterial, antioxidant, and anti-viral with other pharmacological effects. An in silico approach in drug development was used to search for potential antiviral compounds as inhibitors of SARS-CoV-2 Mpro Protein, RBD, and Non-structural Protein (NSP15).

Objective: This study aimed to determine the potential of Betel leaf compounds as immunemodulators and good inhibitory pathways against COVID-19.

Methods: In this study, a potential screening of steroid class compounds, namely 24- propilcholesterol was carried out as an anti-SARS-CoV-2 candidate, using an in silico approach with molecular docking simulations for three receptors that play an important role in COVID-19, namely Mpro SARS-CoV-2, RBD SARS-CoV-2 and a non-structural protein (NSP15) and were compared with Azithromycin, Favipiravir and Ritonavir as positive controls.

Results: Based on the results of molecular docking simulations, compound from Betel leaf, 24- Propylcholesterol, showed high binding affinity values for spike glycoprotein RBD and nonstructural protein 15 (NSP15), namely -7.5 and -7.8 kcal/mol. Meanwhile, a native ligand of Mpro, inhibitor N3, has a higher binding affinity value than 24-propylcholesterol -7.4 kcal/mol.

Conclusion: 24-Propylcholesterol compound predicted to have potential as an anti-SARS-CoV-2 compound. However, it is necessary to carry out in vitro and in vivo studies to determine the effectiveness of the compound as an anti-SARS-CoV-2.

Keywords: Covid-19, 24-Propylcholesterol, Piper betle L., immunity inducer, molecular docking, binding affinity.

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