1. STITCH and Molecular Docking Analysis of Selected Wood Apple ( Limonia acidissima ) Constituents as Anti-Dandruff and Anti-Acne Agents.
- Author
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Vishnupriya N, Sankar MM, Vimal S, and Radhakrishnan N
- 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., Competing Interests: There are no conflicts of interest., (Copyright: © 2024 Journal of Pharmacy and Bioallied Sciences.)
- Published
- 2024
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