The recent outbreak of the deadly coronavirus disease 19 (COVID‐19) pandemic poses serious health concerns around the world. The lack of approved drugs or vaccines continues to be a challenge and further necessitates the discovery of new therapeutic molecules. Computer‐aided drug design has helped to expedite the drug discovery and development process by minimizing the cost and time. In this review article, we highlight two important categories of computer‐aided drug design (CADD), viz., the ligand‐based as well as structured‐based drug discovery. Various molecular modeling techniques involved in structure‐based drug design are molecular docking and molecular dynamic simulation, whereas ligand‐based drug design includes pharmacophore modeling, quantitative structure‐activity relationship (QSARs), and artificial intelligence (AI). We have briefly discussed the significance of computer‐aided drug design in the context of COVID‐19 and how the researchers continue to rely on these computational techniques in the rapid identification of promising drug candidate molecules against various drug targets implicated in the pathogenesis of severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2). The structural elucidation of pharmacological drug targets and the discovery of preclinical drug candidate molecules have accelerated both structure‐based as well as ligand‐based drug design. This review article will help the clinicians and researchers to exploit the immense potential of computer‐aided drug design in designing and identification of drug molecules and thereby helping in the management of fatal disease.

In modern aquaculture systems, farmers are increasing the stocking capacity of aquatic organisms to develop the yield and maximize water resources utilization. However, the accumulation of ammonia in fishponds regularly occurs in intensive aquaculture systems, resulting in reduced growth rates and poor health conditions. The inclusion of yucca extract is recognized as a practical solution for adsorbing the waterborne ammonia. Yucca has abundant amounts of polyphenolics, steroidal saponins, and resveratrol and can be used as a solution or as a powder. In this context, this review aimed to investigate the possible regulatory roles of yucca extract on aquatic animals’ performances. Concurrently, the feed utilization, growth performance, and physiological status of aquatic species can be improved. Additionally, the yucca application resulted in enhancing the antioxidative, immunological, and anti-inflammatory responses in several aquatic animals. Exclusively, the present review proposed a protective solution through the application of yucca extract in the aquafeed and rearing water of aquatic animals suffering from ammonia accumulation. Furthermore, it shows how yucca could enhance the growth, survival rates, blood biochemical quality, immunological indices, and the antioxidative capacity of aquatic animals in light of the relevant published data.

Hepatocellular carcinoma (HCC) is the most common primary liver malignancy and is ranked as the third most common cause of cancer-related mortality worldwide. Schinus molle (S. mole) L. is an important medicinal plant that contains many bioactive compounds with pharmacological properties. The role of S. molle leaf extract in the biosynthesis of silver nanoparticles (AgNPs) was determined. The biosynthesized AgNPs were thoroughly characterized by UV–vis spectrophotometry, transmission electron microscopy (TEM), X-ray diffraction (XRD), and dynamic light scattering (DLS) techniques. Furthermore, the cytotoxic effect of the biosynthesized AgNPs using S. molle (SMAgNPs) against HepG2 liver cancer cells was investigated. Reactive oxygen species generation, apoptosis induction, DNA damage, and autophagy activity were analyzed. The results clearly showed that the biosynthesized silver nanoparticles inhibited the proliferation of HepG2 by significantly (p < 0.05) inducing oxidative stress, cytotoxicity, DNA damage, apoptosis, and autophagy in a dose- and time-dependent manner. These findings may encourage integrating the potential of natural products and the efficiency of silver nanoparticles for the fabrication of safe, environmentally friendly, and effective anticancer agents.

Plant bioactive phenolic metabolites have recently attracted the attention of researchers due to their numerous health advantages. Therefore, this study aimed to investigate with advanced techniques the bioactive metabolites and antioxidant and antidiabetic capacity of four unconventional edible plant leaves: lemongrass (Cymbopogon citratus (DC.) Stapf), chicory (Cichorium intybus L.), moringa (Moringa oleifera Lam.), and ryegrass (Lolium perenne L.). The extraction process was optimized using different solvents. These plants’ phenolic composition, identification, and characterization have been determined herein using LCESI-QTOF-MS/MS. This research identified 85 phenolic compounds, including 24 phenolic acids, 31 flavonoids, 7 stilbenes and lignans, and 17 other metabolites. Moreover, the study determined that moringa has the highest total phenolic content (TPC; 18.5 ± 1.01 mg GAE/g), whereas ryegrass has the lowest (3.54 ± 0.08 mg GAE/g) among the selected plants. It seems that, compared to other plants, moringa was found to have the highest antioxidant potential and antidiabetic potential. In addition, twenty-two phenolic compounds were quantified in these chosen edible plants. Rosmarinic acid, chlorogenic acid, chicoric acid, ferulic acid, protocatechuic acid, and caffeic acid were the most abundant phenolic acids. In silico molecular docking was also conducted to investigate the structure–function relationship of phenolic compounds to inhibit the alpha-glucosidase. Finally, the simulated pharmacokinetic characteristics of the most common substances were also predicted. In short, this investigation opens the way for further study into these plants’ pharmaceutical and dietary potential.

Cadmium toxicity is one of the deleterious abiotic factors that reduce wheat production. Two different cultivars (Akbar and Dilkash) were compared for their cadmium (0, 40 and 80 mg/kg) tolerance and responses towards Bacillus subtilis NA2, Aspergillus niger PMI-118 and L-proline. Both microbes were tested for heavy metal tolerance and production of various plant hormones and biological active enzyme characteristics under normal and cadmium stress. A completely randomized design (two cultivars × four treatments × three cadmium levels × three replicates) was adopted using distilled water as a control. The growth promotion potential of these strains under cadmium stress was determined by N-fixation, IAA synthesis, P-solubilization, amylase and proteases production. A pot experiment under controlled conditions was conducted to evaluate the effect of bacteria, fungi, and L-proline under cadmium stress. It was indicated from the result that plant biomass (46.43%), shoot length (22.40%), root length (25.06%), chlorophyll (17.17%), total sugars (27.07%), total proteins (86.01%) and ascorbic acid (83.27%) were improved with inoculation under control and cadmium stress. The accumulation of total flavonoids (48.64%), total phenolics (24.88%), hydrogen peroxide (53.96%) and activities of antioxidant enzymes CAT (26.37%) and APX (43.71%) were reduced in the plants treated with bacteria, fungi and L-proline than those under control. With parallel aids, Bacillus subtilis NA2 showed a higher cadmium tolerance and plant growth stability as compared to Aspergillus niger PMI-118 and L-proline and may be adopted in the future.