Plant natural fragments, an innovative approach for drug discovery

David, Bruno; Grondin, Antonio; Schambel, Philippe; Vitorino, Marc; Zeyer, Denis

doi:10.1007/s11101-019-09612-4

Cited by 7 publications

(6 citation statements)

References 109 publications

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“…Natural anticancer compounds are sourced from plants, animals, and marine sources. The fragments are analyzed by various spectroscopic techniques and crystallographic techniques (David et al, 2020). Fragment-based screening (Figure 4) (Li, 2020) involves the following steps:…”

Section: Fragment-based Screening Of Natural Anticancer Compoundsmentioning

confidence: 99%

Advanced Computational Methodologies Used in the Discovery of New Natural Anticancer Compounds

et al. 2021

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Natural chemical compounds have been widely investigated for their programmed necrosis causing characteristics. One of the conventional methods for screening such compounds is the use of concentrated plant extracts without isolation of active moieties for understanding pharmacological activity. For the last two decades, modern medicine has relied mainly on the isolation and purification of one or two complicated active and isomeric compounds. The idea of multi-target drugs has advanced rapidly and impressively from an innovative model when first proposed in the early 2000s to one of the popular trends for drug development in 2021. Alternatively, fragment-based drug discovery is also explored in identifying target-based drug discovery for potent natural anticancer agents which is based on well-defined fragments opposite to use of naturally occurring mixtures. This review summarizes the current key advancements in natural anticancer compounds; computer-assisted/fragment-based structural elucidation and a multi-target approach for the exploration of natural compounds.

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Section: Fragment-based Screening Of Natural Anticancer Compoundsmentioning

confidence: 99%

Advanced Computational Methodologies Used in the Discovery of New Natural Anticancer Compounds

et al. 2021

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“…Some are having good ADME and physicochemical properties, and some are clearly beyond and generally recognized as small drug-like chemical space [4][5][6]. Almost all phytochemicals and other compounds from natural origin have complex molecular structure with respect to their 3D molecular shape, geometry, stereochemistry, ring complexity, and conformations like more number of rotatable bonds and absence of aromaticity [7][8][9]. This includes numerous basic obstacles to 3D cheminformatics methodologies, which is why the creation of force fields and algorithms for the prediction and identification of protein-bound conformations of such complex compounds remains the most actively pursued research period in cheminformatics and bioinformatics [10][11][12][13][14][15].…”

Section: Introductionmentioning

confidence: 99%

Drug Repurposing: Scopes in Herbal/Natural Products-based Drug Discovery and Role of in silico Techniques

Kotadiya¹

2023

Drug Repurposing - Advances, Scopes and Opportunities in Drug Discovery

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Natural products and their derivatives are the most promising and prolific resources in identifying the therapeutic small compounds with potential therapeutic activity. Nowadays, working with herbal or natural products can be boosted by collecting the data available for their chemical, pharmacological, and biological characteristics properties. Using in silico tools and methods, we can enhance the chances of getting a better result in a precise way. It can support experiments to emphasis their sources in fruitful directions. Though due to their limitations with respect to current knowledge, quality, quantity, relevance of the present data as well as the scope and limitations of cheminformatics methods, herbal product-based drug discovery is limited. The pharmaceutical re-profiling is done with the main objective to establish strategies by using approved drugs and rejected drug candidates in the diagnosis of new diseases. Drug repurposing offers safety lower average processing cost for already approved, withdrawn drug candidates. In silico methods could be oppressed for discovering the actions of un-investigated phytochemicals by identification of their molecular targets using an incorporation of chemical informatics and bioinformatics along with systems biological approaches, hence advantageous for small-molecule drug identification. The methods like rule-based, similarity-based, shape-based, pharmacophore-based, and network-based approaches and docking and machine learning methods are discussed.

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“…In recent years, natural biomass has attracted much attention from researchers because of its structural diversity and self-contained bioactivity [ 1 , 2 ]. The development of and research on compounds with potential biological activity through chemical modifications [ 3 ] such as grafting [ 4 ], cross-linking [ 5 ] and esterification [ 6 ] using biomass resources as lead compounds have enormous research significance and potential application prospects.…”

Section: Introductionmentioning

confidence: 99%

Synthesis and Anticancer Activity of Bagasse Xylan/Resveratrol Graft-Esterified Composite Nanoderivative

Zhao

et al. 2022

Materials

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Biomass materials are high-quality raw materials for the preparation of natural, green and highly active functional materials due to their rich active groups, wide sources and low toxicity. Bagasse xylan (BX) and resveratrol (Res) were used as raw materials to introduce ethylene glycol dimethacrylate (EGDMA) via grafting reaction to obtain the intermediate product BX/Res-g-EGDMA. The intermediate was esterified with 3-carboxyphenylboronic acid (3-CBA) to obtain the target product 3-CBA-BX/Res-g-EGDMA. The BX/Res-composite-modified nanoderivative with antitumor activity was synthesized with the nanoprecipitation method. The effects of the reaction conditions on the grafting rate (G) of BX/Res-g-EGDMA and the degree of substitution (DS) of 3-CBA-BX/Res-g-EGDMA were investigated using single-factor experiments. The results showed that under the optimized process conditions, G and DS reached 142.44% and 0.485, respectively. The product was characterized with FTIR, XRD, TG-FTC, 1H NMR and SEM, and its anticancer activity was simulated and tested. The results showed that 3-CBA-BX/Res-g-EGDMA had a spherical structure with an average particle size of about 100 nm and that its crystalline structure and thermal stability were different from those of the raw materials. In addition, 3-CBA-BX/Res-g-EGDMA showed the best docking activity with 2HE7 with a binding free energy of −6.3 kJ/mol. The inhibition rate of 3-CBA-BX/Res-g-EGDMA on MGC80-3 (gastric cancer cells) reached 36.71 ± 4.93%, which was 18 times higher than that of BX. Therefore, this material could be a potential candidate for biomedical applications.

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Plant natural fragments, an innovative approach for drug discovery

Cited by 7 publications

References 109 publications

Advanced Computational Methodologies Used in the Discovery of New Natural Anticancer Compounds

Advanced Computational Methodologies Used in the Discovery of New Natural Anticancer Compounds

Drug Repurposing: Scopes in Herbal/Natural Products-based Drug Discovery and Role of in silico Techniques

Synthesis and Anticancer Activity of Bagasse Xylan/Resveratrol Graft-Esterified Composite Nanoderivative

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