Virtual Screening of Natural Curcumins and Related Compounds Against SARS-CoV-2

Author:

Alves Daniela Ribeiro1,da Rocha Matheus Nunes2,de Sousa Damião Sampaio2,Oliveira Iris Cristina Maia3,Marinho Marcia Machado4,de Morais Selene Maia1,Marinho Emmanuel Silva2

Affiliation:

1. Animal Health Research Center, Ceará State University, Campus Itaperi, Fortaleza, Ceará, Brazil

2. Group of Theoretical Chemistry and Electrochemical, FAFIDAM, Ceará State University, Limoeiro do Norte, Ceará, Brazil

3. Faculdade Rodolfo Teófilo, Fortaleza, Ceará, Brazil

4. Department of Clinical and Toxicological Analysis, Ceará Federal University, Fortaleza, Ceará, Brazil

Abstract

The new coronavirus (COVID-19) is a viral disease that was classified as a pandemic situation on a global scale in early 2020. Severe Acute Respiratory Syndrome (SARS-CoV)-2 has the enzyme Mpro, until then, best characterized as an important biological target for intracellular viral replication. To investigate the interactions between curcumins and other compounds derived from cinnamic acid with the SARS-CoV-2 Mpro protease as well as to infer their physicochemical and drug-like properties, four natural curcumins and eight related compounds were selected for in silico screening, of molecular docking with the biological target Mpro, to suggest a therapeutic method associated with antiSARS-CoV-2 drugs, such as anakinra, azithromycin, baricitinib, hydroxychloroquine and remdesivir. All curcumins and related compounds can act as synergistic inhibitors of the main viral protein in SARS-CoV-2. The curcumins and other compound ligands showed similar interactions with the enzyme comparable to the control ligands. The ligands capsaicin, dehydrozingerol, dibenzoylmethane and isoeugenol stand out, due to their strong interactions. Among the compounds tested in this study, capsaicin, an alkaloid that is obtained from the fruits of plants of the genus Capsicum, showed significant activity in terms of its potential to inhibit SARS-CoV-2 viral replication.

Funder

Ceará Foundation of Support for Scientific and Technological Development

the Ceará State University

Publisher

World Scientific Pub Co Pte Lt

Subject

Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications

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