In silico potential of nutraceutical plant of Pithecellobium dulce against GRP78 target protein for breast cancer

Murugesan, Selvakumar; Palanichamy, Palanikumar; Arumugam, Velusamy; Venkatesan, Manigandan; Aathmanathan, Surya; Krishnamoorthy, Hemanandini; Pugazhendhi, Arivalagan

doi:10.1007/s13204-021-01840-5

Cited by 9 publications

(4 citation statements)

References 57 publications

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“…The DPPH and ABTS assays showed that the P. dulce extract had the strongest antioxidant activity, followed by C. fistula and F. benjamina ( Table 2 ). The results of this study were similar to those of Selvakumar, who reported that the ethanol extract of flowers from these species had an IC 50 value of 85.20 μ g/mL [ 21 ]. The 50% ethanol extract of C. fistula flowers exhibited an antioxidant activity of 47% at 4 μ g/mL, and the methanol extract of F. benjamina leaves demonstrated higher antioxidant potential with a significant IC 50 value of 37.76 at 100 μ g/mL [ 22 , 23 ].…”

Section: Resultssupporting

confidence: 89%

LC-QTOF-MS Characterization, Antioxidant Activity, and In Vitro Toxicity of Medicinal Plants from the Tri-Than-Thip Remedy

Wetchakul

Chonsut

Punsawad

et al. 2022

Evidence-Based Complementary and Alternative Medicine

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Background. The world population has exhibited increased trust in folk medicine, including Thai folk medicine, for the treatment of various illnesses. However, the comparative antioxidant and cytoprotective activities against oxidative damage of Tri-Than-Thip (Tri-TT), a Thai folk remedy, have not been reported. Objectives. The purpose of this study was to evaluate the antioxidant capacities of Tri-TT and its herbal constituents, Cassia fistula, Pithecellobium dulce, and Ficus benjamina. Methods. Extracts were obtained from Tri-TT and its herbal constituents. The free radical scavenging activities, cytotoxicity, ferric-reducing antioxidant power (FRAP), metal chelating activities, total phenolic compound (TPC) contents, and total flavonoid (TF) contents of Tri-TT extract were investigated, and qualitative analysis of the chemical composition of Tri-TT extract was performed by LC-QTOF-MS. Results. Tri-TT extract exhibited remarkable scavenging activities toward DPPH, ABTS, and superoxide anion radicals, with IC50 values of 0.081 ± 0.00, 0.021 ± 0.00, and 0.205 ± 0.057 mg/mL, respectively. The oxygen radical antioxidant capacity (ORAC) and FRAP values of Tri-TT were 6.499 ± 0.67 μM TE/g extract and 1,919.71 ± 63.14 mM FeSO4/mg sample, respectively. P. dulce had the highest scavenging activities and antioxidant capacity followed by C. fistula and F. benjamina. The TPC and TF content of Tri-TT extract were 287.87 mg equivalence/g extract and 225.62 mg catechin equivalent/g extract, respectively. The highest TPC was obtained from P. dulce, and TF content was observed in C. fistula. Using LC-QTOF-MS, a total of 25 compounds were tentatively identified in Tri-TT, including polyphenols such as luteolin, gallic acid, baicalein, apigenin, epicatechin, and ellagic acid. In addition, Tri-TT extract demonstrated nontoxicity (cell viability >90%) to Vero cells at the highest tested concentration of 80 μg/mL. Conclusion. This study demonstrated that the Tri-TT remedy is a promising candidate as a natural source of antioxidant activity, suggesting that the polyphenol content of plants may contribute to antioxidant activities.

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Section: Resultssupporting

confidence: 89%

LC-QTOF-MS Characterization, Antioxidant Activity, and In Vitro Toxicity of Medicinal Plants from the Tri-Than-Thip Remedy

Wetchakul

Chonsut

Punsawad

et al. 2022

Evidence-Based Complementary and Alternative Medicine

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“…[30,31] 2.9 | Molecular docking analysis Molecular docking was used to evaluate the geometry and score interactions between the protein and ligand using AutoDock Vina and PyRx version 0.8. [32,33] The docking investigation of antioxidant proteins with bioactive molecules was calculated by binding affinities (kcal/mol). After docking, the complex files were analyzed for interactions.…”

Section: Nmr Spectroscopymentioning

confidence: 99%

Purification, structural characterization, and neuroprotective effect of 3,6‐diisobutyl‐2,5‐piperazinedione from Halomonas pacifica CARE‐V15 against okadaic acid‐induced neurotoxicity in zebrafish model

Narasimman,

Ramachandran

2024

J Biochem & Molecular Tox

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Halomonas pacifica CARE‐V15 was isolated from the southeastern coast of India to determine its genome sequence. Secondary metabolite gene clusters were identified using an anti‐SMASH server. The concentrated crude ethyl acetate extract was evaluated by GC–MS. The bioactive compound from the crude ethyl acetate extract was fractionated by gel column chromatography. HPLC was used to purify the 3,6‐diisobutyl‐2,5‐piperazinedione (DIP), and the structure was determined using FTIR and NMR spectroscopy. Purified DIP was used in an in silico molecular docking analysis. Purified DIP exhibits a stronger affinity for antioxidant genes like glutathione peroxidase (GPx), glutathione‐S‐transferase (GST), and glutathione reductase (GSR). Using in silco molecular docking analysis, the protein−ligand binding affinities of GSR (−4.70 kcal/mol), GST (−5.27 kcal/mol), and GPx (−5.37 kcal/mol) were measured. The expression of antioxidant genes were investigated by qRT‐PCR. The in vivo reactive oxygen species production, lipid peroxidation, and cell death levels were significantly (p ≤ 0.05) increased in OA‐induced group, but all these levels were significantly (p ≤ 0.05) decreased in the purified DIP pretreated group. Purified DIP from halophilic bacteria could thus be a useful treatment for neurological disorders associated with oxidative stress.

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“…After docking analysis, the docked complex files were subjected to interaction studies. The protein and the ligand complex were loaded in the BIOVIA Discovery studio and different types of interactions such as covalent, carbon-hydrogen (C-H), hydrophobic interactions and Van der Waals attractions were analyzed [23].…”

Section: Molecular Docking Studiesmentioning

confidence: 99%

Screening and Druggability Analysis of Marine Active Metabolites against SARS-CoV-2: An Integrative Computational Approach

Murugesan¹,

Ragavendran²,

Almasi‐Hashiani³

et al. 2022

Preprint

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The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infections have triggered a recent pandemic of respiratory disease and affected almost every country all over the world. A large amount of natural bioactive compounds is under clinical investigation for various diseas-es. Especially, marine natural compounds are gaining more attention in the new drug develop-ment process. The present study has aimed to identify potential marine-derived inhibitors against the target proteins of COVID-19 using a computational approach. Currently, 16 marine clinical-level compounds were selected for computational screening against the four SARS-CoV-2 main proteases. Computational screening resulted from the best drug candidates for each target based on the binding affinity scores and amino acid interactions. Among these, five marine-derived compounds namely Chrysophaentin A (-6.6 kcal/mol), Geodisterol sulfates (-6.6 kcal/mol), Hymenidin (-6.4 kcal/mol), Plinabulin (-6.4 kcal/mol) and Tetrodotoxin (-6.3 kcal/mol) expressed the minimized binding energy and molecular interactions such as covalent and hydrophobic interactions to the SARS CoV-2 Main Protease. Using Molecular dynamic stud-ies, the Root-Mean-Square Deviation (RMSD), Root-Mean-Square Fluctuation (RMSF), Radius of Gyration (ROG), and Hydrogen bonds (H-Bonds) values were calculated for SARS-CoV-2 Main Protease with Hymenidin docked complex. Additionally, in silico Druglikeness and pharmaco-kinetic property assessments of the compounds demonstrated favorable druggability. These re-sults suggested that marine natural compounds are capable of fighting SARS-CoV-2. Further, in vitro and in vivo studies need to be carried out to confirm their inhibitory potential.

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In silico potential of nutraceutical plant of Pithecellobium dulce against GRP78 target protein for breast cancer

Cited by 9 publications

References 57 publications

LC-QTOF-MS Characterization, Antioxidant Activity, and In Vitro Toxicity of Medicinal Plants from the Tri-Than-Thip Remedy

LC-QTOF-MS Characterization, Antioxidant Activity, and In Vitro Toxicity of Medicinal Plants from the Tri-Than-Thip Remedy

Purification, structural characterization, and neuroprotective effect of 3,6‐diisobutyl‐2,5‐piperazinedione from Halomonas pacifica CARE‐V15 against okadaic acid‐induced neurotoxicity in zebrafish model

Screening and Druggability Analysis of Marine Active Metabolites against SARS-CoV-2: An Integrative Computational Approach

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