STITCH and Molecular Docking Analysis of Selected Wood Apple (Limonia acidissima) Constituents as Anti-Dandruff and Anti-Acne Agents

Abstract

BackgroundWood 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 MethodsThe 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. ResultsThe 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. ConclusionThus, 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.

Keywords

• cutibacterium acnes beta-keto acyl synthase-iii
• docking
• good health and well-being
• limonia acidissima
• malassezia globosa lipase-1
• stitch
• wood apple