STITCH and Molecular Docking Analysis of Selected Wood Apple (Limonia acidissima) Constituents as Anti-Dandruff and Anti-Acne Agents.
J Pharm Bioallied Sci
; 16(Suppl 2): S1167-S1172, 2024 Apr.
Article
em En
| MEDLINE
| ID: mdl-38882809
ABSTRACT
Background:
Wood apple (Limonia acidissima) has been reported to possess various pharmacological activities. The present study aimed to evaluate the 11 selected constituents of Wood apple (L. acidissima) as potent anti-dandruff and anti-acne agents using a molecular docking approach. Materials andMethods:
The 11 selected constituents of Wood apple were studied on the molecular docking behavior of Malassezia globosa Lipase-1 and Cutibacterium acnes beta-keto acyl synthase-III enzymes by using the patchdock method. Furthermore, STITCH analysis was carried out to determine the ligand-protein interactions. STITCH analysis reveals that two ligands, namely, psoralen and umbelliferone, have exhibited interactions with both the M. globosa and P. acnes KPA 171202 proteins.Results:
The docking studies revealed that isopimpinellin and saponarin exhibited the highest (ACE) atomic contact energy (-162.32 and - 318.63 kcal/mol) with that of M. globosa Lipase-1 and C. acnes beta-ketoacyl synthase-III, respectively.Conclusion:
Thus, the present finding provides new knowledge for understanding the 11 selected ligands of Wood apple (L. acidissima) as potent anti-dandruff and anti-acne agents.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Pharm Bioallied Sci
Ano de publicação:
2024
Tipo de documento:
Article
País de afiliação:
Índia