ABSTRACT
The aim of this study is to screen the content of bioactive compounds of Moringa oleifera and to identify its potential as an antiviral against COVID 19 through an entry inhibitor mechanism using bioinformatics tools. The sample was obtained from PubChem database. Amino acis sequences were obtained from the NCBI. Protein modeling is made through the SWISSMODEL site. The target proteins for this study were SARS-CoV-2 Mpro and RdRp. The protein-inhibitory interaction of the drug from M. oleifera bioactive compounds to SARS-CoV-2 was predicted by molecular docking with PyRx software.The result shows that M. oleifera was a potential antiviral candidate for SARS-CoV-2 with an entry inhibitor mechanism through a compound, especially quercetin. The RFMS value of both interactions between Mpro and quercetion and RdRp with quercetin were not higher than 1.05. This result still needed further research to prove this prediction. Copyright © 2022 Phcogj.Com. This is an open-access article distributed under the terms of the Creative Commons Attribution 4.0 International license.
ABSTRACT
Context: Oral manifestations that arose from COVID-19 infection often causes morbidity and systemic drug administration is less effective. Roselle flower (Hibiscus sabdariffa) is one of the plants that is often used in infusion as it gives health benefits. Hence, H. sabdariffa may benefit from adjuvant therapy to treat oral manifestation due to COVID-19. Aims: To investigate the potential of H. sabdariffa anthocyanins, tartaric acid, and ascorbic acid chemical compounds as antiviral, anti-inflammatory, antioxidant, and increasing tissue regeneration in oral manifestation due to COVID-19 infection in silico. Methods: Chemical compounds consisted of anthocyanins, (+)-tartaric acid, and ascorbic acid beside target proteins consisted of ACE2-spike, Foxp3, IL-10, IL6, IL1β, VEGF, FGF-2, HSP70, TNFR and MDA-ovalbumin were obtained from the database, ligand samples were selected through absorption, distribution, metabolism, excretion and toxicology analysis, then molecular docking simulations, identification of protein-ligand interactions, and 3D visualization were performed. Results: Anthocyanins, tartaric acid, and ascorbic acid are the active compounds in H. sabdariffa, which act as antioxidants. The activity of anthocyanin compounds is higher than other compounds through value binding affinity, which is more negative and binds to specific domains of target proteins by forming weak binding interactions that play a role in biological responses. Anthocyanins have the most negative binding energy compared to tartaric-acid and ascorbic acid. Conclusions: Anthocyanins act as antioxidants;this mechanism increases heat shock protein-70 (HSP70), which may play an important role in increasing wound regeneration of oral manifestation in severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) as documented in silico.
ABSTRACT
A massive transmission of SARS-CoV-2, which happens particularly in developing countries has continuously triggered a COVID-19 tsunami and may genuinely increase the mortality number. The significant mortality rate caused by the SARS-CoV-2 pandemic has made it a major world problem. Viral infectivity could arise from the lack of information on the specific antiviral drug. Tamarindus indica has been proven to be a potential antiviral through in vivo research as it decreases viral load in animal viruses. Nevertheless, at the preliminary stage, evidence-based approach like in silico study is necessitated to evaluate its potential as an antiviral in humans. This study screened the content of the active compounds of Tamarindus indica and identified its potential as an antiviral toward SARS-CoV-2 through an entry inhibitor mechanism using bioinformatics tools. Sample retrieval was carried out in the database, then the sample was identified for drug-likeness on the server. Likewise, molecular docking and dynamic simulations were carried out on the identified bioactive compounds. The results showed that all the bioactive compounds possess drug-like molecules and β-sitosterol has the most negative binding affinity. Tamarindus indica is predicted to be an antiviral candidate for SARS-CoV-2 with an entry inhibitor mechanism through a compound, specifically called β-sitosterol.