Background: Wood apple () has been reported to possess various pharmacological activities. The present study aimed to evaluate the 11 selected constituents of Wood apple () 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 Lipase-1 and 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 and 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 Lipase-1 and beta-ketoacyl synthase-III, respectively.
Conclusion: Thus, the present finding provides new knowledge for understanding the 11 selected ligands of Wood apple () as potent anti-dandruff and anti-acne agents.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC11174285 | PMC |
| http://dx.doi.org/10.4103/jpbs.jpbs_508_23 | DOI Listing |
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