Department of Pharmaceutical Sciences and Technology, Maharaja Ranjit Singh Punjab Technical University, Bathinda 151001, Punjab, India.
Chitkara College of Pharmacy, Chitkara University, Rajpura 140401, Punjab, India.
Molecules. 2023 Oct 10;28(20):7005. doi: 10.3390/molecules28207005.
Neurodegenerative diseases, such as Alzheimer's and Parkinson's, pose a significant global health challenge, emphasizing the need for novel neuroprotective agents. Basil ( spp.) has been recognized for its therapeutic potential, and numerous studies have reported neuroprotective effects. In this manuscript, we present a computational protocol to extricate the underlying mechanism of action of basil compounds in neuroprotective effects. Molecular docking-based investigation of the chemical interactions between selected bioactive compounds from basil and key neuroprotective targets, including AChE, GSK3β, γ-secretase, and sirtuin2. Our results demonstrate that basil compound myricerone caffeoyl ester possesses a high affinity of -10.01 and -8.85 kcal/mol against GSK3β and γ-secretase, respectively, indicating their potential in modulating various neurobiological processes. Additionally, molecular dynamics simulations were performed to explore the protein-ligand complexes' stability and to analyze the bound basil compounds' dynamic behavior. This comprehensive computational investigation enlightens the putative mechanistic basis for the neuroprotective effects of basil compounds, providing a rationale for their therapeutic use in neurodegenerative disorders after further experimental validation.
神经退行性疾病，如阿尔茨海默病和帕金森病，是全球性的健康挑战，强调需要新的神经保护剂。罗勒（ spp.）因其治疗潜力而受到认可，许多研究报告了其神经保护作用。在本文中，我们提出了一种计算方案，以揭示罗勒化合物在神经保护作用中的潜在作用机制。基于分子对接的研究，探讨了罗勒中选定的生物活性化合物与关键神经保护靶标（包括 AChE、GSK3β、γ-分泌酶和 sirtuin2）之间的化学相互作用。我们的结果表明，罗勒化合物杨梅素咖啡酸酯对 GSK3β 和 γ-分泌酶的亲和力分别为-10.01 和-8.85 kcal/mol，表明它们在调节各种神经生物学过程中的潜力。此外，还进行了分子动力学模拟，以探索蛋白-配体复合物的稳定性，并分析结合的罗勒化合物的动态行为。这项全面的计算研究阐明了罗勒化合物神经保护作用的可能机制基础，为它们在神经退行性疾病中的治疗用途提供了理论依据，需要进一步的实验验证。
