Description:
The H5N1 avian influenza continues to be endemic in Indonesia, posing threats to the poultry farming industry and public health. Type A virus is the most lethal and frequently evolves resistance against NA drugs; therefore, the exploration of novel neuraminidase (NA) inhibitors is crucial. Studies showed that Brucea javanica extract inhibits the activity of the H5N1 NA enzyme. Using the molecular docking technique, this study sought to ascertain the in-silico activity of B. javanica compounds in relation to H5N1 NA. By utilizing molecular docking simulation, we conducted the in-silico study and predicted the toxicity and pharmacokinetic profile, in addition to their drug-likeness according to Lipinski's Rule of Five. The result showed that bruceantinol had a ?G of -8.93 kcal/mol and Ki of 0.28 µM and interactions with six important amino acid residues. The HIA and Caco-2 values were 47.935% and 19.871%, respectively, whereas the PPB and BBB values were 39.591% and 0.049%, respectively. Neither is this substance carcinogenic nor mutagenic. Low binding energy and the most favored interaction with H5N1 NA were observed for bruceantinol. Although failed to comply with Lipinski’s rule of five, bruceantinol still exhibits potential as a prospective NA inhibitor.

URL:
http://103.158.96.210:88/web_repository/uploads/51915-201410-1-PB.pdf

Type:
Journal

Document:
Diploma III Farmasi

Date:
23-06-2024

Author:
RINA F NUWARDA