Chemical profiling and dermatological and anti-aging properties of Syzygium jambos L. (Alston): evidence from molecular docking, molecular dynamics, and in vitro experiments

Ismail Mahdi; Paola Imbimbo; Ahmet Buğra Ortaakarsu; Melvin Adhiambo Ochieng; Widad Ben Bakrim; Badr Eddine Drissi; Mohammed Auwal Ibrahim; Mohamed A O Abdelfattah; Mona F Mahmoud; Daria Maria Monti; Mansour Sobeh

doi:10.3389/fmolb.2023.1331059

Chemical profiling and dermatological and anti-aging properties of Syzygium jambos L. (Alston): evidence from molecular docking, molecular dynamics, and in vitro experiments

Front Mol Biosci. 2024 Jan 5:10:1331059. doi: 10.3389/fmolb.2023.1331059. eCollection 2023.

Affiliations

¹ AgroBioSciences Program, College of Agriculture and Environmental Science, University Mohammed VI Polytechnic, Ben Guerir, Morocco.
² Department of Chemical Sciences, University of Napoli Federico II, Complesso Universitario Monte Sant'Angelo, Napoli, Italy.
³ Department of Chemistry, Faculty of Science, Gazi University, Ankara, Türkiye.
⁴ Department of Biochemistry, Ahmadu Bello University, Zaria, Nigeria.
⁵ American University of the Middle East, Egaila, Kuwait.
⁶ Department of Pharmacology and Toxicology, Faculty of Pharmacy, Zagazig University, Zagazig, Egypt.

Abstract

The phytoconstituents of the aqueous extract from Syzygium jambos L. (Alston) leaves were defined using HPLC-PDA-MS/MS and the antioxidant, anti-aging, antibacterial, and anti-biofilm activities of the extract were in silico and in vitro investigated. The antioxidant activities were performed using in vitro DPPH and FRAP assays as well as H₂-DCFDA assay in HaCaT cells in which oxidative stress was induced by UVA radiation. Anti-aging activity was tested in vitro, using aging-related enzymes. The antibacterial, anti-biofilm and inhibitory effects on bacterial mobilities (swarming and swimming) were assessed against Pseudomonas aeruginosa. Results showed that S. jambos aqueous extract contained 28 phytochemicals belonging to different metabolite classes, mainly phenolic acids, gallic acid derivatives, flavonoids, and ellagitannins. Mineral content analysis showed that S. jambos leaves contained moderate amounts of nitrogen, potassium, manganese, magnesium, and zinc, relatively low amounts of phosphorus and copper, and high concentration of calcium and iron. The extract displayed strong antioxidant activities in vitro and inhibited UVA-induced oxidative stress in HaCaT cells. Docking the major compounds identified in the extract into the four main protein targets involved in skin aging revealed an appreciable inhibitory potential of these compounds against tyrosinase, elastase, hyaluronidase, and collagenase enzymes. Moreover, molecular dynamic simulations were adopted to confirm the binding affinity of some selected compounds towards the target enzymes. The extract exhibited pronounced in vitro anti-aging effects, compared to kojic acid and quercetin (the reference compounds). It also inhibited the growth of P. aeruginosa, counteracted its ability to form biofilm, and impeded its swarming and swimming mobilities. Altogether, these findings strongly propose S. jambos leaves as a promising source of bioactive metabolites for the development of natural cosmeceutical and dermatological agents.

Keywords: HaCat cells; Syzygium jambos; anti-aging; antibacterial; antioxidant; cosmetics.

Grants and funding

The author(s) declare financial support was received for the research, authorship, and/or publication of this article. This article was funded by UM6P.