Validation of low dosages of γ-radiation and their effect on red beetle mortality, storability characteristics, and nutritional value of sorghum (Sorghum bicolor L. Moench) grain.

This research was undertaken to validate the low dosages of γ-radiation of sorghum to examine the efficiency of gamma irradiation doses in quality attributes and storability of sorghum grain. Infested sorghum grains with the red flour beetle at the adult stage were irradiated at 0.25, 0.5, 0.75, 1.0, and 2.0 kGy emitted by 60CO. Subsequently, the mortality rate of the red flour beetle as affected by gamma doses was estimated and the storability characteristics and nutritional value of sorghum grains were measured. Eventually, the Partial Least Squares regression (PLS) analysis was executed to confirm the optimum dose of gamma which eliminate the red flour beetle and enhanced the grain quality. Results provide that the storability characteristics were enhanced after treatments. However, the changes in the germination rate of the grains were not different significantly after radiation. On the other hand, the radiation process enhanced sorghum grins' nutritional quality. Both tannins and phytic acid content dropped significantly and the digestibility and solubility of protein were gradually incremented in the grains. The PLS results indicated that using 1 and 2 kGy reflect the utmost effective dosage for sorghum. It can be concluded that this method is a potent rapid and operative preservation process to the alternate smoking chemical procedure for improving sorghum's nutritional and functional quality and prolong its shelf life. Possibility of providing effective and rapid quarantine security as an alternative to chemical fumigation protocol to extend shelf life and enhance the nutritional and functional quality of sorghum.

Structure-based identification of galectin-1 selective modulators in dietary food polyphenols: a pharmacoinformatics approach.

In this study, a set of dietary polyphenols was comprehensively studied for the selective identification of the potential inhibitors/modulators for galectin-1. Galectin-1 is a potent prognostic indicator of tumor progression and a highly regarded therapeutic target for various pathological conditions. This indicator is composed of a highly conserved carbohydrate recognition domain (CRD) that accounts for the binding affinity of ß-galactosides. Although some small molecules have been identified as galectin-1 inhibitors/modulators, there are limited studies on the identification of novel compounds against this attractive therapeutic target. The extensive computational techniques include potential drug binding site recognition on galectin-1, binding affinity predictions of ~ 500 polyphenols, molecular docking, and dynamic simulations of galectin-1 with selective dietary polyphenol modulators, followed by the estimation of binding free energy for the identification of dietary polyphenol-based galectin-1 modulators. Initially, a deep neural network-based algorithm was utilized for the prediction of the druggable binding site and binding affinity. Thereafter, the intermolecular interactions of the polyphenol compounds with galectin-1 were critically explored through the extra-precision docking technique. Further, the stability of the interaction was evaluated through the conventional atomistic 100 ns dynamic simulation study. The docking analyses indicated the high interaction affinity of different amino acids at the CRD region of galectin-1 with the proposed five polyphenols. Strong and consistent interaction stability was suggested from the simulation trajectories of the selected dietary polyphenol under the dynamic conditions. Also, the conserved residue (His44, Asn46, Arg48, Val59, Asn61, Trp68, Glu71, and Arg73) associations suggest high affinity and selectivity of polyphenols toward galectin-1 protein.

Identification of potent food constituents as SARS-CoV-2 papain-like protease modulators through advanced pharmacoinformatics approaches.

The current ongoing pandemic of COVID-19 urges immediate treatment measures for controlling the highly contagious SARS-CoV-2 infections. The papain-like protease (PLpro), which is released from nsp3, is presently being evaluated as a significant anti-viral drug target for COVID-19 therapy development. Particularly, PLpro is implicated in the cleavage of viral polyproteins and antagonizes the host innate immune response through its deubiquitinating and deISGylating actions, thus making it a high-profile antiviral therapeutic target. The present study reports a few specific food compounds that can bind tightly with the SARS-CoV-2 PLpro protein identified through extensive computational screening techniques. Precisely, extensive advanced computational approaches combining target-based virtual screening, particularly employing sub-structure based similarity search, molecular docking, molecular dynamics (MD) simulations, and MM-GBSA based binding free energy calculations have been employed for the identification of the most promising food compounds with substantial functional implications as SARS-CoV-2 PLpro protein inhibitors/modulators. Observations from the present research investigation also provide a deeper understanding of the binding modes of the proposed four food compounds with SARS-CoV-2 PLpro protein. In docking analyses, all compounds have established essential inter-molecular interaction profiles at the active site cavity of the SARS-CoV-2 PLpro protein. Similarly, the long-range 100 ns conventional MD simulation studies also provided an in-depth understanding of probable interactions and dynamic behaviour of the SARS-CoV-2 PLpro protein-food compound complexes. Binding free energies of all molecular systems revealed a strong interaction affinity of food compounds towards the SARS-CoV-2 PLpro protein. Moreover, clear-cut comparative analyses against the known standard inhibitor also suggest that proposed food compounds may act as potential active chemical entities for modulating the action of the SARS-CoV-2 PLpro protein.

Total phenolic content in ripe date fruits (Phoenix dactylifera L.): A systematic review and meta-analysis.

Ripe date fruits contain phenolic compounds which possess a high antioxidant activity. The current review was carried out to evaluate total phenolic content in ripe date fruits. Preferred Reporting Items for Systematic Reviews and Meta-Analysis (PRISMA) was followed during the review process. Relevant studies published from inception up to March 2019 were retrieved from three databases. Study selection was performed based on specific inclusion criteria. A total of twenty-two articles were selected and included in the present review. Data collected from these studies were organized, pooled, and analyzed using descriptive statistics. Total phenolic content means and medians have been reported for the collected ripe date fruit samples for each included study and pooled data. The results suggested that ripe date fruits contain a potent total phenolic content that can contribute mainly to their antioxidant properties.

Fast and efficient immunoaffinity column cleanup and liquid chromatography-tandem mass spectrometry method for the quantitative analysis of aflatoxins in baby food and feeds.

An ultra high performance liquid chromatography-tandem mass spectrometric method has been developed for the highly sensitive and selective determination of regulated aflatoxins. The extraction of aflatoxins from baby food matrices were performed using liquid-liquid extraction procedure followed by immunoaffinity column cleanup. The higher sensitivity for the determination of target aflatoxins was fulfilled by applying a preconcentration step with immunoaffinity columns after acetonitrile-water extraction. The enhanced selectivity was attained with the triple quadrupole mass analyzer operated in electrospray positive ionization mode. Method validation was tested in five different baby food matrices by recovery experiments. Satisfactory recoveries, between 92 and 103%, with relative standard deviations lower than 8% were achieved in all the tested matrices. The proposed method was found to be specific as no interference peaks were observed for blank samples. The limit of detection of the method was found to be in the range of 0.003-0.008 ng/mL. The validated method was fruitfully applied to the screening of aflatoxins in baby foods and feeds sample retailed in local markets of Riyadh, Saudi Arabia. The obtained levels of all analyzed aflatoxins were below the regulation limits set by European Agency.

Pharmacoinformatics-based identification of anti-bacterial catalase-peroxidase enzyme inhibitors.

Tuberculosis (TB) is an infectious disease caused by Mycobacterium tuberculosis (Mtb). In the present age, due to the rapid increase in antibiotic resistance worldwide, TB has become a major threat to human life. Regardless of significant efforts have been inclined to improve the healthcare systems for improving diagnosis, treatment, and anticipatory measures controlling TB is challenging. To date, there are no such therapeutic chemical agents available to fight or control the bacterial drug-resistance. The catalase-peroxidase enzyme (katG) which encoded by the katG gene of Mtb is most frequently getting mutated and hence promotes Isoniazid resistance by diminishing the normal activity of katG enzyme. In the current study, an effort has been intended to find novel and therapeutically active antibacterial chemical compounds through pharmacoinformatics methodologies. Initially, the five mutant katG were generated by making mutation of Ser315 by Thr, Ile, Arg, Asn, and Gly followed by structural optimizations. About eight thousand small molecules were collected from the Asinex antibacterial library. All molecules were docked to active site of five mutant katG and wild type katG. To narrow down the chemical space several criteria were imposed including, screening for highest binding affinity towards katG proteins, compounds satisfying various criterion of drug-likeliness properties like Lipinski's rule of five (RO5), Veber's rule, absorption, distribution, metabolism, and excretion (ADME) profile, and synthetic accessibility. Finally, five molecules were found to be important antibacterial katG inhibitors. All the analyzed parameters suggested that selected molecules are promising in nature. Binding interactions analysis revealed that proposed molecules are efficient enough to form a number of strong binding interactions with katG proteins. Dynamic behavior of the proposed molecules with katG protein was evaluated through 100 ns molecular dynamics (MD) simulation study. Parameters calculated from the MD simulation trajectories adjudged that all molecules can form stable complexes with katG. High binding free energy of all proposed molecules definitely suggested strong affection towards the katG. Hence, it can be concluded that proposed molecules might be used as antibacterial chemical component subjected to experimental validation.