植物药物的量子启发计算药物设计:草药全息分析。

IF 2.1 4区 化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY
Yashwanth S, Prasiddhi Naik, Darshan B R, Chethan Patil, Prakash Goudanavar
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引用次数: 0

摘要

背景:现代药物发现正在经历一个范式的变化,在草药药理学与量子理论的计算模型的交界处。草药化合物通常被认为是复杂和不太了解的实体,历史上一直使用线性筛选方法和还原论生物活性模型进行研究。在这项工作中提出的一种新的范例是草药全息术。草药分子被视为多维系统,最好使用全息和量子理论来理解。随着植物性化合物药理潜力的研究不断扩大,需要更复杂的综合方法来掌握其生物活性,预测其药代动力学,并最大限度地优化药物先导物。目的是确定使用量子驱动的方法是否会导致草药的真正革命,或者它是否真的是一个白日梦。方法:本文对草药疗法进行了全面的研究,重点关注由混合量子经典模拟、深度学习模型和量子力学驱动的算法如何解决传统方法的缺点。本研究探索的先进计算方法为草药化合物建模和评估其药理作用提供了可扩展的模型。整合系统生物学、光化学和量子力学的观点有助于评估这些技术的转化有用性。方法方法使用电子结构预测、网络药理学和生物活性建模的计算方法,借鉴了量子物理学、系统生物学和植物化学。我们研究了这些早期量子技术的可扩展的、可用的好处,从多学科的角度来解释草药治疗的复杂性,将它们纳入当前的药物开发项目。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Quantum-inspired computational drug design for phytopharmaceuticals: a herbal holography analysis.

Context: Modern medication discovery is undergoing a paradigm change at the junction of herbal pharmacology with computational modeling informed by quantum theory. Herbal compounds, which have often been considered as complex and poorly understood entities, have historically been investigated using linear screening approaches and reductionist bioactivity models. A novel paradigm being presented in this work is herbal holography. Herbal molecules are seen by it as multi-dimensional systems best understood using holographic and quantum theories. As the pharmacological potential of plant-based compounds is under expanding research, more intricate integrated approaches are needed to grasp their bioactivities, predict their pharmacokinetics, and maximize drug lead optimization. The aim is to ascertain whether using quantum-driven methods results in a real revolution in herbal medicine or if it is really a pipe dream.

Methods: This paper conducts a thorough examination of herbal remedies, focusing on how algorithms powered by hybrid quantum-classical simulations, deep learning models, and quantum mechanics can address the shortcomings of traditional methods. The advanced computational approaches explored in this research provide scalable models for modeling herbal compounds and assessing their pharmacological effects. Integrating views from systems biology, photochemistry, and quantum mechanics helps one to evaluate the translational usefulness of these technologies. The methodological approach using computational approaches for electronic structure prediction, network pharmacology, and bioactivity modeling draws from quantum physics, systems biology, and phytochemistry. We examine these early quantum technologies' scalable, usable benefits for interpreting herbal therapy complexity from a multidisciplinary perspective to include them into present drug development projects.

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来源期刊
Journal of Molecular Modeling
Journal of Molecular Modeling 化学-化学综合
CiteScore
3.50
自引率
4.50%
发文量
362
审稿时长
2.9 months
期刊介绍: The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling. Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.
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