The potency of blumeatin and luteolin as caspase-1 inhibitor by molecular docking

I Putu Ari Anggara Catur Pratama; I Made Harimbawa Putra; Luh Wayan Sita Pujasari; Komang Dian Merta Sari Dewi; Ni Putu Linda Laksmiani

doi:10.51511/pr.22

I Putu Ari Anggara Catur Pratama Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bali 80361, Indonesia https://orcid.org/0000-0002-7405-4699
I Made Harimbawa Putra Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bali 80361, Indonesia https://orcid.org/0000-0002-2020-6183
Luh Wayan Sita Pujasari Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bali 80361, Indonesia https://orcid.org/0000-0001-7318-4048
Komang Dian Merta Sari Dewi Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bali 80361, Indonesia https://orcid.org/0000-0002-8051-3767
Ni Putu Linda Laksmiani Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bali 80361, Indonesia https://orcid.org/0000-0002-5492-7923

Keywords: blumeatin, caspase-1, cytokines storm, in silico, luteolin, molecular docking

Abstract

COVID-19 infection induces inflammation by increasing cytokines such as IL-1b, IL-6, IL-18, IFN-γ, and TNF-α. IL-1b is generated by the involvement of caspase-1. Therefore, caspase-1 inhibitor can be potential for inflammation therapy caused by COVID-19 infection. This study aims to determine the potential of blumeatin and luteolin as anti-inflammatory agents by inhibiting caspase-1 using a molecular docking approach. This study was carried out by caspase-1 (PDB ID: 1RWK) preparation, blumeatin and luteolin structure optimization, docking protocol validation, and docking of blumeatin and luteolin on caspase-1. Bluematin and luteolin had a binding affinity of -5,63 kcal/mol and -5,93 kcal/mol, lower than Q158 native ligand (-3.92 kcal/mol). Similar amino acid residues in hydrogen bonds interaction were observed between Q158 native ligand, blumeatin, and luteolin with caspase-1 (GLN 283 and ARG 179). Blumeatin and luteolin are potentially anti-inflammation agents through the inhibition of the caspase-1 in silico.

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