Drug design of medicinal plants as a treatment of omicron variant (covid-19 variant B.1.1.529)

• Autores: Fatemeh Mollaamin, Sara Shahriari, Majid Monajjemi
• Localización: Journal of the Chilean Chemical Society (Boletín de la Sociedad Chilena de Química), ISSN-e 0717-6309, ISSN 0366-1644, Vol. 67, Nº. 3, 2022, págs. 5562-5570
• Idioma: inglés
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• Resumen

  • The aim of this work was identifying the physico-chemical properties of some medicinal plants which are applied in front of the Omicron Variant (Covid-19 variant B.1.1.529) symptoms. In this paper, seven medicinal ingredients for the most frequently symptoms of Omicron disease containing cough, sore throat, fever, short-breath, anorexia, muscle-joint pain, headache and Nausea-vomiting related to the fidelity level index has been run. In fact, coronaviruses (CoVs) is able to infect people and multiple types of animals through enteric, respiratory, and central nervous system maladied with considerable agents for designing anti- Omicron conjunction. In this investigation, it has been discussed the compounds of thymol, gingerol, salvinorina A, cynnamil, curcumin, pulegone and rosmarinic acid as a probable anti pandemic Omicron receptor derived from medicinal plants and herbs of thyme, ginger, salvia divinorum, cinnamon leaves, curcuma longa (turmeric), mentha pulegium (pennyroyal) and rosemary, respectively. Anti-Omicron through the H-bonding employing the physical and chemical characteristics containing heat of formation, Gibbs free energy, electronic energy, charge distribution of active parts in the hydrogen bonding, NMR estimation of medicinal ingredients jointed to the database amino acids fragment of Tyr-Met-His as the selective zone of the Omicron, positive frequency and intensity of different normal modes of these structures have been measured. On the other hand, the simulated computations were accomplished at different steps of theory to get the more real equilibrium geometrical coordination, and IR spectral data for each of the complex proposed drugs of N-terminal or O-terminal auto-cleavage substrate were individually identified to represent the structural flexibility and substrate binding of these natural plants embedded to active site of Omicron molecule. Finally, a comparison of these structures with two configurations prepares new outlooks for modeling the substrate-based anti-targeting Omicron. This issue exhibits a feasible model for simulating a wide-spectrum of anti- Omicron medications. The structure-based optimization of these molecules has resulted two more efficacious lead materials, nitrogen and oxygen elements through producing the hydrogen bonding (H-bonding) with a rich anti- Omicron Variant (Covid-19 variant B.1.1.529).