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Interaction sites in the receptor-binding domain (RBD) of the spike wild-type SARS-CoV-2 protein of the posaconazole (POS) drug and its quantum–mechanical characterization

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Abstract

We constructed a quantum model of the receptor-binding domain (RBD) of the wild-type SARS CoV-2 Spike protein, based on density-functional theory (DFT). Next, we interact it with the drug posaconazole (POS) and present the interactions and quantum mechanical properties of the RBD and POS. The research strategy of this work was through the interactions and electronic transition of the atoms that constitute RBD and the POS drug. We found and reported two interaction sites of the RBD-POS complex. Our results could explain the inhibitory effect of the POS drug on the reduction of virions reported in the treatment of patients infected with SARS CoV-2, due to the steric hindrance by not allowing the binding of the RBD to its human epithelial cell receptor ACE2.

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Funding

J.C. Santiago-Jiménez acknowledges the support provided by Escuela Superior de Física y Matemáticas del Instituto Politécnico Nacional and CONAHCYT by doctoral scholarship 776574. F.L. Castillo-Alvarado acknowledges the support provided by SNI-CONAHCYT. G. Ramírez-Damaso acknowledges the support provided by SNI-CONAHCYT, SIP 20231566, and EDI-Instituto Politécnico Nacional. A. García-Quiroz acknowledges the support provided by the Universidad Autónoma de la Ciudad de México.

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Authors and Affiliations

  1. Escuela Superior de Física y Matemáticas, Instituto Politécnico Nacional, Edificio 9 de la Unidad Profesional Adolfo López Mateos, Col. Lindavista, Del. Gustavo A. Madero, 07738, Mexico City, CP, Mexico

    Juan Carlos Santiago-Jiménez, Fray De Landa Castillo-Alvarado & Gabriel Ramírez-Damaso

  2. Autonomous University of Mexico City, Fray Servando Teresa de Mier 92, Col. Obrera, Cuauhtémoc, 06080, Mexico City, CP, Mexico

    Alberto García-Quiroz

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  1. Juan Carlos Santiago-Jiménez
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  2. Fray De Landa Castillo-Alvarado
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  3. Alberto García-Quiroz
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  4. Gabriel Ramírez-Damaso
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All authors of the article worked in the same way. It was the result of our team of researchers.

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Correspondence to Juan Carlos Santiago-Jiménez.

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Santiago-Jiménez, J.C., De Landa Castillo-Alvarado, F., García-Quiroz, A. et al. Interaction sites in the receptor-binding domain (RBD) of the spike wild-type SARS-CoV-2 protein of the posaconazole (POS) drug and its quantum–mechanical characterization. MRS Advances 8, 1279–1283 (2023). https://doi.org/10.1557/s43580-023-00666-3

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