Beyond Sunscreen Multitarget Docking of Mycosporine-Like Amino Acids (MAAs) for Anti-aging, Neuroprotection, and Immunomodulation

Abstract

Mycosporine-like amino acids (MAAs) act as efficient photoprotective and antioxidant agents, safeguarding biological systems from ultraviolet-induced oxidative damage. Owing to their biocompatibility and stability, MAAs have gained significant attention as eco-friendly bioactives in cosmetic and dermatological formulations. While previous research has primarily focused on their photoprotective roles, limited attention has been given to their broader therapeutic potential. Emerging evidence suggests that these compounds may influence multiple biochemical pathways related to aging, neural health, and immune function. However, systematic investigations into their molecular interactions with diverse biological targets are still limited. In the present study, we address this knowledge gap through a comprehensive multitarget molecular docking analysis of 32 structurally diverse MAAs against four key human proteins implicated in oxidative stress, neurodegeneration, and immune modulation. The selected targets include acetylcholinesterase (4EY7) for neuroprotection, matrix metalloproteinase-1 (3SHI) for anti-aging, Keap1 (1U6D) for oxidative stress regulation, and cyclooxygenase-2 (5IKR) for immunomodulation. This integrative computational approach aims to elucidate the multitarget therapeutic potential of MAAs, highlighting their prospective roles beyond conventional UV photoprotection. Our findings demonstrate promising binding interactions between several MAAs and these target proteins, suggesting potential inhibitory and regulatory effects across multiple physiological systems. These results highlight the multitarget binding potential of MAAs and suggest possible pharmacological relevance that warrants further experimental validation. The study thus redefines the scope of MAAs, presenting them not merely as photoprotective compounds but as versatile biomolecules with wide-ranging pharmacological relevance.

Received: 8 December 2025 | Revised: 23 February 2026 | Accepted: 10 March 2026

Conflicts of Interest

The authors declare that they have no conflicts of interest to this work.

Data Availability Statement

The data that support the findings of this study are presented in the form of tables and figures within the MS.

Author Contribution Statement

Varsha K. Singh: Methodology, Software, Formal analysis, Investigation, Data curation, Writing - original draft, Writing - review & editing, Visualization. Niharika Sahu: Methodology, Formal analysis, Investigation, Data curation, Writing - original draft, Writing - review & editing, Visualization. Rajeshwar P. Sinha: Conceptualization, Validation, Resources, Supervision, Project administration.