Resumo

ARCE, C. D. J.  e  GAYOZO, E.. Evaluation and bioinformatic detection of terpenoids with inhibitory potential of viral protein 1 (VP1) of infectious bursitis virus. Rev. Med. Vet. Zoot. [online]. 2023, vol.70, n.3, e2.  Epub 02-Abr-2024. ISSN 0120-2952.  https://doi.org/10.15446/rfmvz.v70n3.106011.

Infectious bursitis virus (IBDV) is the infectious agent of bursal disease, which mainly affects young poultry populations, generating a negative economic impact on productions. The viral protein 1 (VP1) is an enzyme with important functions for the replication of the viral genome, so it could be considered as a target for searching compounds with possible inhibitory activities. The aim of this research was to evaluate terpenoids with inhibitory potential of the VP1 protein of IBDV using computational approximations tools. A total of 52 terpenoids were selected and evaluated for their pharmacological, pharmacokinetic and toxic properties (ADME-Tox). Molecules without toxic activities and with pharmacokinetic competences were subjected to extensive molecular docking tests with the catalytic site of VP1 using the genetic and Broyden-Fletcher-Goldfarb-Shanno algorithms with a local gradient optimization method. Data obtained revealed that Gibberellin A1 exhibits significantly (P < 0.05) favorable binding free energy values (ΔG=-7.28±0.06 kcal/mol; K dcalc = 8.62±0.99 µM) compared to rCTP and rGTP substrates. The Gibberellin A1-VP1 complex exhibits hydrogen bonds with residues Arg335 and Asp402, which play important roles in catalytic activity in viral replication. These findings suggest that the terpenoid Gibberellin A1 could be considered as a candidate compound for in vitro studies of inhibition of VP1 functions and in vivo antiviral activities against infectious bursitis virus.

Palavras-chave : bursitis; RNA polymerase; terpenes; Gumboro.

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