Molecular Docking terhadap Senyawa Isoeleutherin dan Isoeleutherol sebagai Penghambat Pertumbuhan SARS-CoV-2

Prasetio, Nathanael F.; Kepel, Billy J.; Bodhi, Widdhi; Fatimawali, Fatimawali; Manampiring, Aaltje E.; Budiarso, Fona

doi:10.35790/ebm.v9i1.31809

Cited by 2 publications

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“…41–43 Isoeleutherol ( 127 ), the naphthalene of Lygodium microphyllum 44 exhibited in silico binding affinity of −6.9 against COVID-19 main protease. 45 Fulvoplumerien ( 172 ) is the iridoid of Plumeria rubr showing an inhibition potential against HIV through the inhibition of reverse transcriptase with an IC 50 value of 45 µg mL −1 . 46 Spongiadiol ( 234 ), epispongiadiol ( 235 ), and isospongiadiol ( 236 ) are tetracyclic furanoditerpenes that were isolated from a sponge of Spongia species 47,48 and inhibited HSV-1 (IC 50 values were 0.25, 12.5, and 2 µg mL −1 ), respectively.…”

Section: Resultsmentioning

confidence: 99%

Computer-aided drug discovery of natural antiviral metabolites as potential SARS-CoV-2 helicase inhibitors

Elkaeed,

Eissa,

Saleh

et al. 2024

Journal of Chemical Research

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In our quest to discover effective inhibitors against severe acute respiratory syndrome coronavirus 2 helicase, a diverse set of more than 300 naturally occurring antiviral metabolites was investigated. Employing advanced computational techniques, we initiated the selection process by analyzing and comparing the co-crystallized ligand (VXG) of the severe acute respiratory syndrome coronavirus 2 helicase protein (PDB ID: 5RMM) to identify compounds with structurally similar features and potential for comparable binding. Through structural similarity and pharmacophore research, 13 compounds that shared important characteristics with VXG were pinpointed. Subsequently, these candidates were subjected to molecular docking to identify seven compounds that demonstrated favorable energy profiles and accurate binding to the severe acute respiratory syndrome coronavirus 2 helicase. Among these, mycophenolic acid emerged as the most promising candidate. To ensure the safety and viability of the selected compounds, we conducted ADMET tests, which confirmed the favorable characteristics of mycophenolic acid, and the safety of atropine and plumbagin. Building on these results, we performed additional analyses on mycophenolic acid, including various molecular dynamics simulations. These investigations demonstrated that mycophenolic acid exhibited optimal binding to the severe acute respiratory syndrome coronavirus 2 helicase, maintaining flawless dynamics throughout the simulations. Furthermore, the Molecular Mechanics Poisson–Boltzmann Surface Area tests provided strong evidence that mycophenolic acid successfully formed a stable connection with the severe acute respiratory syndrome coronavirus 2 helicase, with a calculated free energy value of −294 kJ mol−1. These encouraging findings provide a solid foundation for further research, including in vitro and in vivo studies, on the three identified compounds. The potential efficacy of these compounds as treatment options for coronavirus-19 warrants further exploration and may hold significant promise in the ongoing fight against the pandemic.

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Section: Resultsmentioning

confidence: 99%

Computer-aided drug discovery of natural antiviral metabolites as potential SARS-CoV-2 helicase inhibitors

Elkaeed,

Eissa,

Saleh

et al. 2024

Journal of Chemical Research

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“…Dalam struktur biologi molekuler dan penemuan obat berbasis struktur, Molecular Docking adalah alat yang berguna. Memahami dan memprediksi pengenalan senyawa kimia, menemukan opsi mode, dan memprediksi afinitas pengikatan adalah semua tujuan pengikatan ligan protein (Prasetio et al, 2021).…”

Section: Molecular Dockingunclassified

Curcuma longa as a Natural Immunomodulator for Preventing infection from COVID 19 With an In Silico Approach

Mauliana

Jamil

Siti

2022

JBT

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SARS-CoV-2 is a Coronaviridae virus with a single-stranded RNA genome. This virus is highly contagious and spreads rapidly, with mutations occurring at a rapid pace. Various preventive actions have been implemented to prevent the spread of Covid-19 instances. The World Health Organization recommended that everyone clean their hands, masks, and other items in their environment on a frequent basis. As a result of these measures, the virus's transmission will be slowed. Furthermore, keeping one's immune system is critical for limiting the spread of Covid-19. As a result of a weakening immune system, our body's defenses will deteriorate, making us more susceptible to sickness and unable to fight diseases caused by viruses or bacteria. If the immune system is strong, it will recognize and kill viral and bacterial compounds when they are exposed. Immunomodulators, such as natural vitamins and herbs, can help maintain and boost immunity. Indonesia is primarily a farming country. In Indonesia, many different varieties of plants can be grown. Turmeric is an Indonesian medicinal plant that may be found all across the country. Turmeric's ability to act as an immunomodulator has also been proven. As a result, the goal of this study is to determine the usefulness of the active chemicals found in the Curcuma longa plant as a natural immunomodulator in order to avoid mutations of the COVID 19 variation by looking at the background of the current situation. The approach employed in this study is an in silico Molecular Docking test, with the goal of determining the active side of the drug and the value of Binding Affinity from the Docking data. Tissue Pharmacology is used to depict the protein network found in turmeric plants, as well as the substances and diseases that are linked to these proteins. According to the findings, the compound quercetin acts as a ligand for the PIK3CG protein and has a high binding affinity of -7.4. As a result, it can be identified as a substance that acts as a natural immunomodulator in turmeric plants.

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Molecular Docking terhadap Senyawa Isoeleutherin dan Isoeleutherol sebagai Penghambat Pertumbuhan SARS-CoV-2

Cited by 2 publications

References 0 publications

Computer-aided drug discovery of natural antiviral metabolites as potential SARS-CoV-2 helicase inhibitors

Computer-aided drug discovery of natural antiviral metabolites as potential SARS-CoV-2 helicase inhibitors

Curcuma longa as a Natural Immunomodulator for Preventing infection from COVID 19 With an In Silico Approach

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