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

Targeting COVID-19 (SARS-CoV-2) main protease through active phytocompounds of ayurvedic medicinal plants - Emblica officinalis (Amla), Phyllanthus niruri Linn. (Bhumi Amla) and Tinospora cordifolia (Giloy) - A molecular docking and simulation study.

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 are under clinical investigation for various diseases. In particular, marine natural compounds are gaining more attention in the new drug development process. The present study 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 4 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 minimized binding energy and molecular interactions, such as covalent and hydrophobic interactions, with the SARS CoV-2 main protease. Using molecular dynamic studies, the root-mean-square deviation (RMSD), root-mean-square fluctuation (RMSF), radius of gyration (ROG), and hydrogen bond (H-Bond) values were calculated for the SARS-CoV-2 main protease with a hymenidin docked complex. Additionally, in silico drug-likeness and pharmacokinetic property assessments of the compounds demonstrated favorable druggability. These results suggest 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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Screening and Druggability Analysis of Marine Active Metabolites against SARS-CoV-2: An Integrative Computational Approach

Breast cancer has been identified as one among the top causes of female death worldwide. According to recent research, earlier detection plays an important role toward fortunate medicaments and thus, decreasing the mortality rate due to breast cancer among females. This review provides a fleeting summary involving traditional diagnostic procedures from the past and today, and also modern computational tools that have greatly aided in the identification of breast cancer. Computational techniques involving different algorithms such as Support vector machines, deep learning techniques and robotics are popular among the academicians for detection of breast cancer. They discovered that Convolutional neural network was a common option for categorization among such approaches. Deep learning techniques are evaluated using performance indicators such as accuracy, sensitivity, specificity, or measure. Furthermore, molecular docking, homology modeling and Molecular dynamics Simulation gives a road map for future discussions about developing improved early detection approaches that holds greater potential in increasing the survival rate of cancer patients. The different computational techniques can be a new dominion among researchers and combating the challenges associated with breast cancer. 

Exploring different computational approaches for effective diagnosis of breast cancer.

Abstract Polyphenols are great interest in recent decades due to the potential health benefits such as protection against development of carcinoma, diabetes, obesity, osteoporosis neurodegenerative and cardiovascular diseases etc. Therefore, researchers and scientists have been more interested in the extraction of polyphenols from plant resources. The present study investigates the microwave-assisted extraction of polyphenols from the Pithecellobium dulce fruit peels. ANOVA pareto analysis and Response surface methodology was employed to analyse the effect of process variables on delignification. Four independent process variables such as microwave irradiation power, microwave irradiation time, pH and Liquid to solid ratio (LSR) were analysed. Microwave-assisted aqueous extraction facilitated in maximum yield of polyphenols from the fruit peels (79.18 mg GAE/g dw). The polyphenol extract exhibited potential antioxidant (IC 50 of 63.18 µg/ml) and anticancer (LD 50 of 61.3 µg/ml) activity using radical scavenging DPPH and MTT assay respectively. Therefore, our study indicates that the polyphenolics rich, biologically potent Pithecellobium dulce fruit peel extracts can be a good therapeutic and nutraceutical supplement to treat cancer and related complications. 

Microwave assisted extraction of polyphenols from Pithecellobium dulce benth fruit peels and evaluation of its anticancer and antioxidant activity

A preliminary phytochemical screening of the EtOH extract of the Pithecellobium dulce fruit peel showed the presence of alkaloids, glycosides, flavonoids, steroids, tannins, saponin and polyphenols. Notable amounts of phenolics and flavonoids were observed in the fruit peel extract. P. dulce fruit feel extract could potentially prevent the ROS damage and oxidative stress. The crude extract displayed higher DPPH (92.44%) and ABTS (94.51%) radical-scavenging activities. The GC–MS analysis of fruit peel extract revealed the presence of 36 bioactive compounds with pinitol, L-Rhamnose and 1, 5-anhydro-6-deoxyhexo-2, 3-diulose being the dominant compound and these might be responsible for the maximum radical-scavenging activities. Among these bioactive compounds, Pinitol was explored with the best drug-likeness properties with suitable pharmacokinetic properties. Docking and dynamics studies of GRP78-pinitol complex showed the minimized binding affinity (−6.8 kcal/mol) and exhibited the stable binding mode. The present results showed that the three lead compounds of P. dulce may act as noble inhibitors for GRP78 and the compounds can be re-designed and synthesized for potential anticancer activity.

Hemanandini Krishnamoorthy

Papers

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