Computational Molecular Docking Analysis of Linalool Enantiomers Interaction With Mitogen‐Activated Protein Kinase 1 (MAPK1): Insights Into Potential Binding Mechanisms and Affinity

• Published in: Chirality (New York, N.Y.) Vol. 37; no. 3; pp. e70030 - n/a
• Main Authors: Oulad Ali, Halima, Belboukhari, Nasser, Sekkoum, Khaled, Belboukhari, Mebarka, Seddiki, Lamia Salima
• Format: Journal Article
• Language: English
• Published: United States Wiley Subscription Services, Inc 01.03.2025
• Subjects: Acyclic Monoterpenes - chemistry; Affinity; anticancer; Anticancer properties; Antitumor activity; Binding energy; Cell differentiation; Cell proliferation; Cell survival; Enantiomers; Humans; Kinases; Lead compounds; Linalool; MAPK1; Mitogen-Activated Protein Kinase 1 - chemistry; Mitogen-Activated Protein Kinase 1 - metabolism; Molecular docking; Molecular Docking Simulation; Monoterpenes - chemistry; Monoterpenes - metabolism; Monoterpenes - pharmacology; Pharmacology; Protein Binding; Protein kinase; Proteins; stereoisomer; Stereoisomerism; Stereoisomers; Therapeutic applications; Thermodynamics; MAPK1; molecular docking; linalool; stereoisomer; anticancer
• ISSN: 0899-0042; 1520-636X; 1520-636X
• DOI: 10.1002/chir.70030

ABSTRACT Molecular docking analysis of linalool interaction with mitogen‐activated protein kinase 1 (MAPK1) provides valuable insights into the potential binding mechanisms and affinity of this interaction. Linalool, a naturally occurring terpene alcohol, has been the subject of increasing interest due to its diverse pharmacological properties, including anti‐inflammatory, antioxidant, and anticancer activities. MAPK1 is a crucial signaling protein involved in various cellular processes, including cell proliferation, differentiation, and survival. Using MOE software, we conducted a stereoisomer analysis of (R)‐ and (S)‐linalool in our study. After docking, the ligand was ranked according to their binding energy and the best lead compound was selected based on the highest binding energy. The results showed that the S‐linalool isomer showed superior anticancer activity, while the R‐linalool molecule showed less activity. This interaction could provide insights into linalool's potential therapeutic applications, highlighting its diverse pharmacological properties.