International Journal of Clinical and Medical Education Research(IJCMER)
ISSN: 2832-7705 | DOI: 10.33140/IJCMER
Impact Factor: 0.93
Alessandro Careglio
Department of Drug Science and Technology, University of Turin, Italy
Publications
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Research Article
Computational Identification of Potential Ligands for SARS-CoV-2 Spike Protein: A Docking Study with Natural Compounds and Antiviral Drugs
Author(s): Alessandro Careglio*
The ongoing global challenge posed by SARS-CoV-2 highlights the urgent need for novel antiviral strategies, particularly targeting the viral Spike protein crucial for host cell entry. This computational study aimed to identify potential ligands for the SARS-CoV-2 Spike protein using molecular docking simulations. Both conventional and covalent docking approaches were employed to screen a diverse set of compounds, including natural products from various plant matrices (cocoa, Hypericum perforatum, Hedera helix, wormwood, sage) and approved or experimental antiviral drugs, with a specific focus on nitrile-containing compounds for covalent interactions with Cysteine 136. For conventional docking, several natural compounds demonstrated high binding affinities. Notably, epicatechin gallate and procyanidin A2 from cocoa, and compounds from Hypericum perforatum (e.g., hypericin, amentoflavon.. Read More»