In silico screening of some compounds derived from the desert medicinal plant Rhazya stricta for the potential treatment of COVID-19

Receptor for advanced glycation end products (RAGEs) is a multifunctional cell surface protein present in vascular cells, monocytes/macrophages, B- and T-lymphocytes, retina Muller cells, kidney podocytes, mesangial cells, glial cells, neurons, and some cancer cells. The variety of cell types expresses RAGE, and AGEs ligand recognized by these receptor and produce signaling cascade mechanisms. The Accumulation of AGEs and recognisase by RAGEs play important roles in diabetes, chronic inflammatory disorders, neurological illnesses, and cancer, as well as T-lymphocyte proliferation. Therefore, block the RAGEs activity through FDA inhibitors are unmet need. In this studies, we targeted RAGE receptor and screening of FDA libraries through docking analysis. Docking studies identifed the best four FDA compounds Zytiga (ZINC000003797541), Paliperidone (ZINC000004214700), Targretin (ZINC000001539579), Irinotecan (ZINC000001612996) and Carboxymethyllysine (Control) were the medications examined; their respective ΔG values were -11.2, -11.2, -11.2, -11.1 and -5.0 kcal/mol respectively. Furthermore, 100 ns run was performed and found RMSD value of Paliperidone(1.2±0.3 nm) and Irinotecan (1.3± 0.2 nm) was quite stable. Next, docking and simulation experiment supported by MMPBSA analysis and found Paliperidone molecule was high negative energy (-13.49 kcal/mol). In silico investigation suggested that Paliperidone were involved in stable interactions which were maintained throughout the MD run with the RAGEs, virtually. The results advocated that these could potentially inhibit RAGEs activity and be used in the clinical management of various diseases.

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Plants as Biofactories for Therapeutic Proteins and Antiviral Compounds to Combat COVID-19

England

TrejoMartinez

PerezSanchez

et al. 2023

Life

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The outbreak of coronavirus disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) had a profound impact on the world’s health and economy. Although the end of the pandemic may come in 2023, it is generally believed that the virus will not be completely eradicated. Most likely, the disease will become an endemicity. The rapid development of vaccines of different types (mRNA, subunit protein, inactivated virus, etc.) and some other antiviral drugs (Remdesivir, Olumiant, Paxlovid, etc.) has provided effectiveness in reducing COVID-19’s impact worldwide. However, the circulating SARS-CoV-2 virus has been constantly mutating with the emergence of multiple variants, which makes control of COVID-19 difficult. There is still a pressing need for developing more effective antiviral drugs to fight against the disease. Plants have provided a promising production platform for both bioactive chemical compounds (small molecules) and recombinant therapeutics (big molecules). Plants naturally produce a diverse range of bioactive compounds as secondary metabolites, such as alkaloids, terpenoids/terpenes and polyphenols, which are a rich source of countless antiviral compounds. Plants can also be genetically engineered to produce valuable recombinant therapeutics. This molecular farming in plants has an unprecedented opportunity for developing vaccines, antibodies, and other biologics for pandemic diseases because of its potential advantages, such as low cost, safety, and high production volume. This review summarizes the latest advancements in plant-derived drugs used to combat COVID-19 and discusses the prospects and challenges of the plant-based production platform for antiviral agents.

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In silico screening of some compounds derived from the desert medicinal plant Rhazya stricta for the potential treatment of COVID-19

Cited by 3 publications

References 38 publications

The Potential Role of Medicinal Plants, Traditional Herbal Medicines, and Formulations to Overcome SARS-CoV-2 Induced Health Crisis

The Potential Role of Medicinal Plants, Traditional Herbal Medicines, and Formulations to Overcome SARS-CoV-2 Induced Health Crisis

Identification of FDA compounds to inhibit RAGEs through docking, MD-simulation, MMPBSA and DFT analysis

Plants as Biofactories for Therapeutic Proteins and Antiviral Compounds to Combat COVID-19

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