In Silico Identification of 1-DTP Inhibitors of Corynebacterium diphtheriae Using Phytochemicals from Andrographis paniculata.

A number of phytochemicals have been identified as promising drug molecules against a variety of diseases using an in-silico approach. The current research uses this approach to identify the phyto-derived drugs from Andrographis paniculata (Burm. f.) Wall. ex Nees (AP) for the treatment of diphtheria. In the present study, 18 bioactive molecules from Andrographis paniculata (obtained from the PubChem database) were docked against the diphtheria toxin using the AutoDock vina tool. Visualization of the top four molecules with the best dockscore, namely bisandrographolide (-10.4), andrographiside (-9.5), isoandrographolide (-9.4), and neoandrographolide (-9.1), helps gain a better understanding of the molecular interactions. Further screening using molecular dynamics simulation studies led to the identification of bisandrographolide and andrographiside as hit compounds. Investigation of pharmacokinetic properties, mainly ADMET, along with Lipinski's rule and binding affinity considerations, narrowed down the search for a potent drug to bisandrographolide, which was the only molecule to be negative for AMES toxicity. Thus, further modification of this compound followed by in vitro and in vivo studies can be used to examine itseffectiveness against diphtheria.

Stilbenes, a Versatile Class of Natural Metabolites for Inflammation-An Overview.

Stilbenes are polyphenolic allelochemicals synthesized by plants, especially grapes, peanuts, rhubarb, berries, etc., to defend themselves under stressful conditions. They are now exploited in medicine for their antioxidant, anti-proliferative and anti-inflammatory properties. Inflammation is the immune system's response to invading bacteria, toxic chemicals or even nutrient-deprived conditions. It is characterized by the release of cytokines which can wreak havoc on healthy tissues, worsening the disease condition. Stilbenes modulate NF-κB, MAPK and JAK/STAT pathways, and reduce the transcription of inflammatory factors which result in maintenance of homeostatic conditions. Resveratrol, the most studied stilbene, lowers the Michaelis constant of SIRT1, and occupies the substrate binding pocket. Gigantol interferes with the complement system. Besides these, oxyresveratrol, pterostilbene, polydatin, viniferins, etc., are front runners as drug candidates due to their diverse effects from different functional groups that affect bioavailability and molecular interactions. However, they each have different thresholds for toxicity to various cells of the human body, and thus a careful review of their properties must be conducted. In animal models of autoinflammatory diseases, the mode of application of stilbenes is important to their absorption and curative effects, as seen with topical and microemulsion gel methods. This review covers the diversity seen among stilbenes in the plant kingdom and their mechanism of action on the different inflammatory pathways. In detail, macrophages' contribution to inflamed conditions in the liver, the cardiac, connective and neural tissues, in the nephrons, intestine, lungs and in myriad other body cells is explored, along with detailed explanation on how stilbenes alleviate the symptoms specific to body site. A section on the bioavailability of stilbenes is included for understanding the limitations of the natural compounds as directly used drugs due to their rapid metabolism. Current delivery mechanisms include sulphonamides, or using specially designed synthetic drugs. It is hoped that further research may be fueled by this comprehensive work that makes a compelling argument for the exploitation of these compounds in medicine.

Therapeutic Potential of Marine Bioactive Peptides against Human Immunodeficiency Virus: Recent Evidence, Challenges, and Future Trends.

Acquired immunodeficiency syndrome (AIDS) is a chronic and potentially fatal ailment caused by the human immunodeficiency virus (HIV) and remains a major health problem worldwide. In recent years, the research focus has shifted to a greater emphasis on complementing treatment regimens involving conventional antiretroviral (ARV) drug therapies with novel lead structures isolated from various marine organisms that have the potential to be utilized as therapeutics for the management of HIV-AIDS. The present review summarizes the recent developments regarding bioactive peptides sourced from various marine organisms. This includes a discussion encompassing the potential of these novel marine bioactive peptides with regard to antiretroviral activities against HIV, preparation, purification, and processing techniques, in addition to insight into the future trends with an emphasis on the potential of exploration and evaluation of novel peptides to be developed into effective antiretroviral drugs.

Efficacy of Biogenic Zinc Oxide Nanoparticles in Treating Wastewater for Sustainable Wheat Cultivation.

Water scarcity due to overuse and growing water pollution has led to the need for upgrading of conventional methods of wastewater treatment. The biological synthesis of zinc oxide nanoparticles (ZnO-NPs) and their photocatalytic capacity to degrade contaminants offer a promising and environment-friendly approach to municipal wastewater treatment. This technique is advantageous due to its cost-effectiveness, sustainability, and reduction in toxic residual substances. In this study, microbial-synthesized ZnO-NPs were used for the treatment of municipal wastewater. The objective of this study was to evaluate the potential of treated wastewater for wheat crop cultivation. Zinc oxide nanoparticles were synthesized from a pre-isolated bacterial strain, namely Shewanela sp., and characterized using UV-VIS, X-ray diffraction (XRD), scanning electron microscopy (SEM), and Fourier transform infrared spectroscopy (FTIR) analyses. The results showed that after the treatment of wastewater, the concentration of total dissolve solids (TDS), the chemical oxygen demand (COD), and sulfate and phosphate levels decreased by 76.5%, 57.1%, 81.1%, and 67.4%, respectively. However, the application of treated wastewater increased chlorophyll, carotenoids, and antioxidants by 45%, 40.8%, and 10.5 to 30.6%, respectively. Further, the application of treated wastewater also significantly decreased oxidative stress induced by hydrogen peroxide (H2O2) and malondialdehyde (MDA) by 8.1% and 30.1%, respectively. In conclusion, biosynthesized ZnO-NPs could be an important choice to treat municipal wastewater and to improve wheat productivity.

The Role of Nanoparticles in Response of Plants to Abiotic Stress at Physiological, Biochemical, and Molecular Levels.

In recent years, the global agricultural system has been unfavorably impacted by adverse environmental changes. These changes in the climate, in turn, have altered the abiotic conditions of plants, affecting plant growth, physiology and production. Abiotic stress in plants is one of the main obstacles to global agricultural production and food security. Therefore, there is a need for the development of novel approaches to overcome these problems and achieve sustainability. Nanotechnology has emerged as one such novel approach to improve crop production, through the utilization of nanoscale products, such as nanofertilizer, nanofungicides, nanoherbicides and nanopesticides. Their ability to cross cellular barriers makes nanoparticles suitable for their application in agriculture. Since they are easily soluble, smaller, and effective for uptake by plants, nanoparticles are widely used as a modern agricultural tool. The implementation of nanoparticles has been found to be effective in improving the qualitative and quantitative aspects of crop production under various biotic and abiotic stress conditions. This review discusses various abiotic stresses to which plants are susceptible and highlights the importance of the application of nanoparticles in combating abiotic stress, in addition to the major physiological, biochemical and molecular-induced changes that can help plants tolerate stress conditions. It also addresses the potential environmental and health impacts as a result of the extensive use of nanoparticles.

Plant Secondary Metabolites: The Weapons for Biotic Stress Management.

The rise in global temperature also favors the multiplication of pests and pathogens, which calls into question global food security. Plants have developed special coping mechanisms since they are sessile and lack an immune system. These mechanisms use a variety of secondary metabolites as weapons to avoid obstacles, adapt to their changing environment, and survive in less-than-ideal circumstances. Plant secondary metabolites include phenolic compounds, alkaloids, glycosides, and terpenoids, which are stored in specialized structures such as latex, trichomes, resin ducts, etc. Secondary metabolites help the plants to be safe from biotic stressors, either by repelling them or attracting their enemies, or exerting toxic effects on them. Modern omics technologies enable the elucidation of the structural and functional properties of these metabolites along with their biosynthesis. A better understanding of the enzymatic regulations and molecular mechanisms aids in the exploitation of secondary metabolites in modern pest management approaches such as biopesticides and integrated pest management. The current review provides an overview of the major plant secondary metabolites that play significant roles in enhancing biotic stress tolerance. It examines their involvement in both indirect and direct defense mechanisms, as well as their storage within plant tissues. Additionally, this review explores the importance of metabolomics approaches in elucidating the significance of secondary metabolites in biotic stress tolerance. The application of metabolic engineering in breeding for biotic stress resistance is discussed, along with the exploitation of secondary metabolites for sustainable pest management.