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    Virtual Screening of Fargesin Analogs as Candidates as Inhibitors of Aedes aegypti Sterol Carrier Protein

    Sammya Yasmin EM De Lima1, Anderson Roberto Nery Da Silva1, Cíntia Emi Yanaguibashi Leal2, Edilson B De Alencar Filho1,2,3★★ Corresponding author

    1. 1Department of Pharmaceutical Sciences, Federal University of Vale do São Franciso Campus Petrolina-Centro, BRAZIL.
    2. 2Post Graduation Program in Biosciences, University of Vale do São Franciso Campus Petrolina-Centro, BRAZIL.
    3. 3Post Graduation Program in Health and Biological Sciences, University of Vale do São Franciso Campus Petrolina Centro, BRAZIL.

    CORRESPONDENCE

    Edilson B De Alencar Filho

    Department of Pharmaceutical Sciences, Federal University of Vale do São Franciso Campus Petrolina-Centro, BRAZIL.

    edilson.beserra@univasf.edu.br

    Received: 08-10-2021; Revised: 26-10-2021; Accepted: 21-12-2021.

    Volume 14, Issue 1 · pp. 12–18 · PUBLISHED · DOI: 10.5530/pres.14.1.3

    View on Pharmacogn. Res. original site ↗

    ABSTRACT

    Background: Fargesin is a natural product that was identified by our group in previous work as a potent ligand of the sterol-binding protein-2 (SCP-2) of Aedes aegypti, the mosquito that which causes the propagation of diseases such as zika, dengue, Chikungunya, and yellow fever. Objectives: propose structural analogs synthetically accessible to be evaluated by molecular docking, preserving the fargesin privileged group’s benzodioxol and methoxybenzene, with different spacer groups. Materials and Methods: Structures were obtained in PubChem® and SciFinder® databases, in .sdf format. Chemical structures were converted to pdbqt format by the OpenBabel GUI® program. Macromolecular target SCP-2 (PDB ID: 1PZ4) was extracted from the RSCB-PDB® platform, and molecular docking was performed using the Autodock vina program. The target binding site was defined based on the crystallographic ligand (palmitic acid), with grid box dimensions 16x12x18 Å. Results: The database built had 1231 molecules, with molecules that had binding energy lower than -6.9 Kcal/mol considered valid results. Thus, of the 447 molecules that were most favorable, the best results were for the compounds: 188 (-12.6 Kcal/mol), 350 (-12.6 Kcal/mol), 351 (-12.3 Kcal/mol), 773 (-12.3 Kcal/mol) and 831 (-12.1 Kcal/mol). Conclusion:The results of this paper showed that isoflavonoids synthetically acessible are promising candidates for larvicidal agents, which corroborates with other published data from our research group and encourages experimental investigations.

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      Lima, S. Y. E. D., Silva, A. R. N. D., Leal, C. E. Y., & Filho, E. B. D. A. (). Virtual Screening of Fargesin Analogs as Candidates as Inhibitors of Aedes aegypti Sterol Carrier Protein. Pharmacognosy Research, 14(1), 12–18. https://doi.org/10.5530/pres.14.1.3