In Silico Investigation of Suillin Derived from Suillus luteus Mushroom (Agaricomycetes), Targeting Acetylcholinesterase: Docking and Virtual Screening Study

IF 1.4 4区 生物学 Q4 MYCOLOGY
ADITYA GANESHPURKAR, Ankit Ganeshpurkar, Pushpendra Kumar Khangar, Likhit Akotkar, Swati Jain, Harshal Prajapati, Nazneen Dubey
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引用次数: 0

Abstract

This study integrates bioinformatics and computer-aided drug discovery to assess Suillin's therapeutic potential, particularly its interaction with acetylcholinesterase (AChE). Alzheimer's disease presents profound challenges, necessitating effective treatments to mitigate cognitive decline and improve patient quality of life. While current medications offer symptomatic relief, they often entail adverse effects and do not address the underlying disease progression. Natural sources, such as macrofungi mushrooms, hold promise for novel drug discovery due to their bioactive compounds; diverse therapeutic properties. Suillin, derived from Suillus luteus mushrooms, shows promise as a mixed-type AChE inhibitor, crucial for maintaining acetylcholine levels in neurodegenerative disorders like Alzheimer's disease. Computational docking studies reveal suillin's distinctive interactions with AChE, suggesting potential modulation of enzyme function through various bonding mechanisms. The Molinspiration drug-likeness score further supports Suillin's efficacy, indicating its suitability for enzyme inhibition. By combining computational and bioinformatics approaches, this study elucidates suillin's molecular interactions and underscores its potential as a therapeutic agent.
以乙酰胆碱酯酶为靶标的姬松茸(姬松茸属)提取物水苏碱的硅学研究:对接和虚拟筛选研究
这项研究整合了生物信息学和计算机辅助药物发现,以评估Suillin的治疗潜力,特别是它与乙酰胆碱酯酶(AChE)的相互作用。阿尔茨海默病带来了深远的挑战,需要有效的治疗方法来缓解认知能力下降并改善患者的生活质量。虽然目前的药物可以缓解症状,但往往会产生不良反应,而且不能解决疾病进展的根本问题。天然资源,如大型真菌蘑菇,因其生物活性化合物和多样化的治疗特性,为新型药物的发现带来了希望。蘑菇中提取的 Suillin 是一种混合型 AChE 抑制剂,对维持阿尔茨海默氏症等神经退行性疾病中的乙酰胆碱水平至关重要。计算对接研究揭示了suillin与乙酰胆碱酯酶的独特相互作用,表明它可能通过各种键合机制调节酶的功能。Molinspiration 药物相似性评分进一步支持了 Suillin 的药效,表明它适合用于酶抑制。通过结合计算和生物信息学方法,本研究阐明了麂皮苷的分子相互作用,并强调了其作为治疗药物的潜力。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
CiteScore
2.60
自引率
16.70%
发文量
91
审稿时长
6-12 weeks
期刊介绍: The rapid growth of interest in medicinal mushrooms research is matched by the large number of disparate groups that currently publish in a wide range of publications. The International Journal of Medicinal Mushrooms is the one source of information that will draw together all aspects of this exciting and expanding field - a source that will keep you up to date with the latest issues and practice. The International Journal of Medicinal Mushrooms published original research articles and critical reviews on a broad range of subjects pertaining to medicinal mushrooms, including systematics, nomenclature, taxonomy, morphology, medicinal value, biotechnology, and much more.
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