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STITCH and Molecular Docking Analysis of Selected Wood Apple (Limonia acidissima) Constituents as Anti-Dandruff and Anti-Acne Agents.
- Source :
-
Journal of Pharmacy & Bioallied Sciences . 2024 Supplement, Vol. 16, pS1167-S1172. 6p. - Publication Year :
- 2024
-
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 and Methods: 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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 09764879
- Volume :
- 16
- Database :
- Academic Search Index
- Journal :
- Journal of Pharmacy & Bioallied Sciences
- Publication Type :
- Academic Journal
- Accession number :
- 177693776
- Full Text :
- https://doi.org/10.4103/jpbs.jpbs_508_23