Computational Methods for Structure-Based Drug Design Through System Biology

Kaushik, Aman Chandra; Sahi, Shakti; Wei, Dong‐Qing

doi:10.1007/978-1-0716-1767-0_9

Cited by 1 publication

(1 citation statement)

References 71 publications

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“…Therefore, future studies on the efficacy of Laoxianghuang could cover neurological diseases in addition to digestive system diseases. Finally, virtual molecular docking, which demonstrates the mode of action of a component to a target is most commonly used in pharmacology ( 43 ), drug design ( 44 ) and traditional Chinese medicine ( 45 ) and is also an important part of computational chemistry and biology, computer science, structural biology, and molecular biology ( 46 ). The interaction processes between targets and components are studied from the atomic level by computer simulation techniques to illustrate the availability of the predicted targets and components from the side.…”

Section: Discussionmentioning

confidence: 99%

A novel FCTF evaluation and prediction model for food efficacy based on association rule mining

Liu,

Zhang,

Lin

et al. 2023

Front. Nutr.

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IntroductionFood-components-target-function (FCTF) is an evaluation and prediction model based on association rule mining (ARM) and network interaction analysis, which is an innovative exploration of interdisciplinary integration in the food field.MethodsUsing the components as the basis, the targets and functions are comprehensively explored in various databases and platforms under the guidance of the ARM concept. The focused active components, key targets and preferred efficacy are then analyzed by different interaction calculations. The FCTF model is particularly suitable for preliminary studies of medicinal plants in remote and poor areas.ResultsThe FCTF model of the local medicinal food Laoxianghuang focuses on the efficacy of digestive system cancers and neurological diseases, with key targets ACE, PTGS2, CYP2C19 and corresponding active components citronellal, trans-nerolidol, linalool, geraniol, α-terpineol, cadinene and α-pinene.DiscussionCenturies of traditional experience point to the efficacy of Laoxianghuang in alleviating digestive disorders, and our established FCTF model of Laoxianghuang not only demonstrates this but also extends to its possible adjunctive efficacy in neurological diseases, which deserves later exploration. The FCTF model is based on the main line of components to target and efficacy and optimizes the research level from different dimensions and aspects of interaction analysis, hoping to make some contribution to the future development of the food discipline.

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