Affiliation:
1. Department of Biochemistry, Saveetha Medical College and Hospital, Saveetha Institute of Medical and Technical Sciences (Deemed to be University), Thandalam, Chennai, Tamil Nadu, India
Abstract
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.
Reference22 articles.
1. Dandruff: The most commercially exploited skin disease;Ranganathan;Indian J Dermatol,2010
2. Antifungal activity of Amla extracts against dandruff causing pathogens (Malassezia sp.);Rasika;Int J Adv Res Biol Sci,2016
3. Dandruff-associated Malassezia genomes reveal convergent and divergent virulence traits shared with plant and human fungal pathogens;Xu;Proc Natl Acad Sci U S A,2007
4. Malassezia species and seborrheic dermatitis;Zisova;Folia Med (Plovdiv),2009
5. Seborrheic dermatitis;Gupta;J Eur Acad Dermatol Venereol,2004