Donor-acceptor interactions as descriptors of the free radical scavenging ability of flavans and catechin

Bentz, Erika N.; Pomilio, Alicia B.; Lobayan, Rosana M.

doi:10.1016/j.comptc.2017.03.028

Cited by 24 publications

(13 citation statements)

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“…Analyzing antioxidant protection in terms of the intrinsic reactivity of the antioxidant species is, by far, the theoretical approach most frequently found in the literature . There are several reactivity indexes that have been used for that purpose.…”

Section: The Computational Approachmentioning

confidence: 99%

Computational strategies for predicting free radical scavengers' protection against oxidative stress: Where are we and what might follow?

Galano

Álvarez-Idaboy

2018

Int J of Quantum Chemistry

203

247

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Oxidative stress, which is frequently induced by an overproduction of free radicals (FR), poses a high risk to human health. Thus, finding efficient strategies for scavenging FR is a research area of current interest. Among many other aspects, this involves identifying chemical compounds capable of offering antioxidant protection (AOP) and quantifying such protection. This review summarizes different computational approaches that can contribute to gain a deeper knowledge on this subject. Several reaction mechanisms that may contribute to AOP are discussed, as well as some key factors influencing their relative importance including the chemical nature of the reacting FR, the polarity of the environment and the pH in aqueous solution. Kinetics‐based analyses to characterize antioxidants, through their FR scavenging activity, are presented. Trends in such activity, from the data currently available in the literature are provided. Some key aspects, regarding AOP, that still deserves further investigation, are discussed.

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Section: The Computational Approachmentioning

confidence: 99%

Computational strategies for predicting free radical scavengers' protection against oxidative stress: Where are we and what might follow?

Galano

Álvarez-Idaboy

2018

Int J of Quantum Chemistry

203

247

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“…18 Efek antioksidan dalam metode peredaman radikal bebas DPPH terjadi karena kemampuan suatu senyawa dalam mendonorkan hidrogen. 19 Hasil aktivitas antioksidan kapang endofit Bo.Ci.Cl.R5 masih sedikit lebih baik dengan nilai IC 50 sebesar 91,70 µg/ mL dibandingkan dengan kapang endofit Penicillium pimiteouiense dengan nilai IC 50 sebesar 100,88 µg/mL. 9 Akan tetapi aktivitas penghambatan enzim α-glukosidase kapang endofit Penicillium pimiteouiense lebih baik dengan nilai IC 50 sebesar 33 µg/ mL dibandingkan dengan isolat uji yang mempunyai nilai IC 50 sebesar 336,22 µg/mL.…”

Section: Pembahasanunclassified

Aktivitas Penghambatan α-glukosidase dan Peredaman Radikal Bebas Ekstrak Kapang Endofit yang Diisolasi dari Rimpang Kunyit

Septiana

Bustanussalam

Simanjuntak

2019

mpk

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Abstract Diabetes mellitus is one of the metabolic disorders that causes an increase in blood sugar levels above normal the normal threshold. The case of diabetes is usually accompanied by an increase in free radicals in the patient’s body. In Indonesia, one of the plants traditionally used to treat high blood sugar levels and contains antioxidant compounds is turmeric. The use of endophytic fungi from medicinal plants as a source of active compounds is widely carried out. Therefore this research aims to determine the antidiabetic and antioxidant activity of the extract of turmeric endophytic fungi from Bogor in vitro. The antidiabetic test used the method of inhibiting of α-glucosidase enzymes, while the antioxidant test used the method of reducing free radicals 2,2-Diphenyl-1-picrylhydrazyl (DPPH). The test results show that the five endophytic mold ethyl acetate extracts have the ability to inhibit the α-glukosidase enzyme and antioxidant activity. Ethyl acetate extract isolate Bo.Ci.Cl.R5 was the most active in α-the the inhibitory activity of a glucosidase enzyme activity and free radical reduction with IC50 values of 336.22 μg/mL and 91.70 μg/mL respectively. Therefore extract of endophytic fungi isolates Bo.Ci.Cl.R5 isolate has the potential to be developed as an alternative raw material for antidiabetic drugs. Abstrak Diabetes melitus merupakan salah satu kerusakan metabolisme tubuh yang menyebabkan naiknya kadar gula dalam darah di atas ambang batas normal. Kasus diabetes biasanya diiringi oleh meningkatnya radikal bebas dalam tubuh penderita. Di Indonesia, salah satu tanaman yang secara tradisional digunakan untuk mengobati kadar gula darah yang tinggi dan mengandung senyawa antioksidan ialah tanaman kunyit. Pemanfaatan kapang endofit asal tanaman berkhasiat obat sebagai sumber senyawa aktif banyak dilakukan. Oleh karena itu penelitian ini bertujuan untuk mengetahui aktivitas antidiabetes dan antioksidan dari ekstrak kapang endofit rimpang kunyit asal Bogor secara in vitro. Uji antidiabetes menggunakan metode penghambatan aktivitas enzim α-glukosidase, sedangkan uji antioksidan menggunakan metode peredaman radikal bebas 2,2-Diphenyl-1-picrylhydrazyl (DPPH). Hasil pengujian menunjukkan bahwa kelima ekstrak etil asetat kapang endofit memiliki kemampuan dalam menghambat enzim α-glukosidase dan memiliki aktivitas antioksidan. Ekstrak etil asetat isolat Bo.Ci.Cl.R5 merupakan yang paling aktif pada uji aktivitas penghambatan aktivitas enzim α-glukosidase dan peredaman radikal bebas dengan nilai IC50 masing-masing uji sebesar 336,22 μg/mL dan 91,70 μg/mL. Oleh karena itu ekstrak isolat kapang endofit Bo.Ci.Cl.R5 berpotensi dikembangkan sebagai alternatif bahan baku obat antidiabetes.

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“…This has been the goal of many modeling studies (Langowski&Long, 2002;Kirton, 2002), based on the framework mentioned above, and the crucial role of the CYP enzyme set. Therefore, interest has arisen in performing a predictive and selective search within the family of anthocyanins, several precursors and derivatives, through studies of Quantitative Structure-Activity Relationships (QSAR) (Bentz, et al, 2017;Duchowicz et al, 2019), to obtain a mathematical model with predictive power by relating the molecular structure, encoded within the so-called molecular descriptors (Todeschini&Consonni, 2009), to a biological activity of interest (Pomilio et al, 2019).…”

Section: Introductionmentioning

confidence: 99%

QSAR Analysis for the Inhibition of the Mutagenic Activity by Anthocyanin Derivatives

Szewczuk

Duchowicz

Pomilio

2020

International Journal of Quantitative Structure-Property Relationships

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Flavonoid compounds modulate the cytochrome P450 3A4 enzyme activity and inhibit the mutagenic activity of mammalian cells, preventing carcinogen activation and cellular DNA damage. In this work, the quantitative structure-activity relationships (QSAR) theory is applied to predict the cytochrome P450 3A4 inhibition constant by anthocyanin derivatives. Different freely available software calculates 102,260 non-conformational molecular descriptors. A training set of 12 compounds is used to calibrate the best univariable linear regression models, while a test set of 4 compounds is used to explore their predictive capability. The present results are compared with previously reported ones by using 3D-QSAR, thus demonstrating that the proposed topological QSAR models achieve acceptable statistical quality. The proposed model provides a prospective QSAR guide for the search of new anthocyanin derivatives possessing high or low predicted mutagenicity.

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Donor-acceptor interactions as descriptors of the free radical scavenging ability of flavans and catechin

Cited by 24 publications

References 50 publications

Computational strategies for predicting free radical scavengers' protection against oxidative stress: Where are we and what might follow?

Computational strategies for predicting free radical scavengers' protection against oxidative stress: Where are we and what might follow?

Aktivitas Penghambatan α-glukosidase dan Peredaman Radikal Bebas Ekstrak Kapang Endofit yang Diisolasi dari Rimpang Kunyit

QSAR Analysis for the Inhibition of the Mutagenic Activity by Anthocyanin Derivatives

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