Multiple molecular targets mediated antioxidant activity, molecular docking, ADMET, QSAR and bioactivity studies of halo substituted urea derivatives of α-Methyl- -DOPA

Nagalakshmamma, Vadabingi; Avula, Vijaya Kumar Reddy; Zyryanov, Grigory V.; Vallela, Swetha; Anireddy, Jaya Shree; Venkataswamy, M.; Chamarthi, Naga Raju; Ponne, Venkata Chalapathi

doi:10.1016/j.bioorg.2020.103708

Cited by 15 publications

(7 citation statements)

References 64 publications

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“…Molecular Operating Environment software (MOE 2019.01) was utilized for optimization of both examined receptors and compounds for docking study. The inhibition of in vivo production of reactive oxygen species (ROS) by the seventeen detected compounds was assessed by evaluating their ligandprotein binding patterns and interactions with myeloperoxidase enzymatic protein (1DNU), retrieved from the Protein Data Bank (https://www.rcsb.org/pdb) (Vadabingi et al, 2020). The target protein was prepared for docking by Quickprep function and removing unnecessary water molecules and all cocrystallized ligands and metals.…”

Section: Molecular Docking Simulations With Antioxidant Target Proteinmentioning

confidence: 99%

In Vitro and In Silico Antioxidant Efficiency of Bio-Potent Secondary Metabolites From Different Taxa of Black Seed-Producing Plants and Their Derived Mycoendophytes

Hassane

Hussien

Abouelela

et al. 2022

Front. Bioeng. Biotechnol.

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Oxidative stress is involved in the pathophysiology of multiple health complications, and it has become a major focus in targeted research fields. As known, black seeds are rich sources of bio-active compounds and widely used to promote human health due to their excellent medicinal and pharmaceutical properties. The present study investigated the antioxidant potency of various black seeds from plants and their derived mycoendophytes, and determined the total phenolic and flavonoid contents in different extracts, followed by characterization of major constituents by HPLC analysis. Finally, in silico docking determined their binding affinities to target myeloperoxidase enzymes. Ten dominant mycoendophytes were isolated from different black seed plants. Three isolates were then selected based on high antiradical potency and further identified by ITS ribosomal gene sequencing. Those isolated were Aspergillus niger TU 62, Chaetomium madrasense AUMC14830, and Rhizopus oryzae AUMC14823. Nigella sativa seeds and their corresponding endophyte A. niger had the highest content of phenolics in their n-butanol extracts (28.50 and 24.43 mg/g), flavonoids (15.02 and 11.45 mg/g), and antioxidant activities (90.48 and 81.48%), respectively, followed by Dodonaea viscosa and Portulaca oleracea along with their mycoendophytic R. oryzae and C. madrasense. Significant positive correlations were found between total phenolics, flavonoids, and the antioxidant activities of different tested extracts. The n-butanol extracts of both black seeds and their derived mycoendophytes showed reasonable IC50 values (0.81–1.44 mg/ml) compared to the control with significant correlations among their phytochemical contents. Overall, seventeen standard phenolics and flavonoids were used, and the compounds were detected in different degrees of existence and concentration in the examined extracts through HPLC analysis. Moreover, the investigation of the molecular simulation results of detected compounds against the myeloperoxidase enzyme revealed that, as a targeted antioxidant, rutin possessed a high affinity (−15.3184 kcal/mol) as an inhibitor. Taken together, the black seeds and their derived mycoendophytes are promising bio-prospects for the broad industrial sector of antioxidants with several valuable potential pharmaceutical and nutritional applications.

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Section: Molecular Docking Simulations With Antioxidant Target Proteinmentioning

confidence: 99%

In Vitro and In Silico Antioxidant Efficiency of Bio-Potent Secondary Metabolites From Different Taxa of Black Seed-Producing Plants and Their Derived Mycoendophytes

Hassane

Hussien

Abouelela

et al. 2022

Front. Bioeng. Biotechnol.

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“…The creation of the binding pocket of superoxide dismutase was based on the center coordinates −13.910, 34.868, and 14.639, while the binding pocket of xanthine oxidase was based on the coordinates 19.480, 19.305, and 18.151. These binding sites were established in previous literature [ 31 , 32 , 33 , 34 ]. All other parameters were set as default defined by AutoDock Vina.…”

Section: Methodsmentioning

confidence: 99%

Valeriana pilosa Roots Essential Oil: Chemical Composition, Antioxidant Activities, and Molecular Docking Studies on Enzymes Involved in Redox Biological Processes

et al. 2022

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Valeriana pilosa is usually employed in Peruvian folk medicine in the form of infusion to treat stomach pain, and has antispasmodic, relaxing, sleep-promoting, and sedative properties, as well as is an anti-inflammatory. In this study, Valeriana pilosa essential oil (VPEO) was obtained by hydrodistillation, analyzed by GC and GC/MS, and 47 compounds were identified. Major oil components were α-patchoulene (5.8%), α-humulene (6.1%), seychellene (7.6%), and patchoulol (20.8%). Furthermore, we assessed the in vitro antioxidant activities, molecular docking, and Ligand Efficiency studies on enzymes involved in cellular redox pathways such as CYP2C9, catalase, superoxide dismutase, and xanthine oxidase. Essential oil antioxidant activities were assessed by FRAP, ABTS•+, and DPPH• radical scavenging activity. VPEO displays high antioxidant activity as compared to essential oils of Valeriana jatamansi and Valeriana officinalis oil roots. In addition, molecular docking and ADMET prediction was employed to compare the absorption, metabolism, and toxicity properties of Valeriana pilosa compounds. In the molecular docking studies, limonene, p-cimene, carvone, α-cubebene, cyclosativene, α-guaiene, allo-aromadendrene, valencene, and eremophyllene were the compounds with the best docking score on CYP2C9 and xanthine oxidase. Thus, volatile components of Valeriana pilosa could be associated with the detected antioxidant activity, acting as putative inhibitors of CYP2C9 and xanthine oxidase.

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“…Numerous compounds are known to be enzyme inhibitors that reduce oxidative stress and prevent the development of a variety of diseases. [24][25][26] In this section, molecular docking simulation was used to determine whether HFL could inhibit the activity of ROS-generating enzymes exerting indirect antioxidant activity. In docking simulations, the docking score is a crucial parameter for comparing the binding affinity of pharmaceuticals with target proteins.…”

Section: Analysis Of the Inhibitory Properties Of Ros-producing Enzymesmentioning

confidence: 99%

“…23 Consequently, in addition to direct neutralizing reactions with ROS, antioxidant compounds may also act as enzyme inhibitors. [24][25][26] The objective of this study is to examine, by means of thermodynamic and kinetic models, the effect that varying molecular structures and solvent environments have on the antioxidant activity of HFL as well as the resistance of the substance to oxidation brought on by HOO radicals. As a potential alternative antioxidant pathway, the binding affinity of these HFL with selected proteins was also studied via docking analysis.…”

Section: Introductionmentioning

confidence: 99%

The antioxidant activity of tetrahydrofuran lignans from Anogeissus rivularis: theoretical insights into the radical scavenging activity and enzyme inhibition

Vo,

Thi Hoa,

Thong

et al. 2023

New J. Chem.

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Multiple molecular targets mediated antioxidant activity, molecular docking, ADMET, QSAR and bioactivity studies of halo substituted urea derivatives of α-Methyl- -DOPA

Abstract: A series of novel α-methyl-L-DOPA urea derivatives viz.,

Cited by 15 publications

References 64 publications

In Vitro and In Silico Antioxidant Efficiency of Bio-Potent Secondary Metabolites From Different Taxa of Black Seed-Producing Plants and Their Derived Mycoendophytes

In Vitro and In Silico Antioxidant Efficiency of Bio-Potent Secondary Metabolites From Different Taxa of Black Seed-Producing Plants and Their Derived Mycoendophytes

Valeriana pilosa Roots Essential Oil: Chemical Composition, Antioxidant Activities, and Molecular Docking Studies on Enzymes Involved in Redox Biological Processes

The antioxidant activity of tetrahydrofuran lignans from Anogeissus rivularis: theoretical insights into the radical scavenging activity and enzyme inhibition

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