Abstract

CHEMICAL-QUANTUM STUDY OF RUTIN ACTIVITY AS A POSSIBLE TREATMENT FOR COVID-19.

Mauricio Walls Salcedo, Manuel González-Pérez*, Daniela Pérez Mora, Ileana Sofía Águila López, Mariel Meneses Torres and Salma Valeria Pérez Rodríguez

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Abstract

Rutin, also called rutoside, quercetin-3-rutinoside and soforin, is the glucoside between the flavonol quercetin and the disaccharide rutinose. It is a dietary flavonoid widely distributed in vegetables and fruits; it has many therapeutic properties, mainly attributed to its powerful antioxidant and anti-inflammatory activities; its absorption can be influenced by its quantity and bioavailability. This research aimed to study the interactions of rutin and sars-cov-2 spike proteins as a possible treatment for the covid-19 disease. It used the Hamiltonian combinatorial possibilities to perform all the valence electron's hops between each substance. It used HC Semi-Empirical Parameterized Model number 3 (SE-PM3) to draw the corresponding molecules. Then it selected SE-PM3. It optimized the geometry with the Polak Ribiere method and calculated the variables of HOMO-LUMO, BG, EP, and other properties, resulting in a Tab-delimited table for BG and EP. The characterization results of the sars-cov-2 spike show that the amino acid (AA) Leu is presented as the most amount of all the amino acid sequencing of the sars-cov-2 spike. In contrast, the AA with the least amount in the sequencing is tryptophan. Here, rutin is an oxidizing agent of all the amino acids that make up the sars-cov-2 proteins. This means that the rutin can neutralize and even destroy sars-cov-2.

Keywords: Rutin, quantum chemistry, sars-cov-2, covid-19, HOMO, LUMO.