The available cultivable plant-based food resources in developing tropical countries are inadequate to supply proteins for both human and animals. Such limition of available plant food sources are due to shrinking of agricultural land, rapid urbanization, climate change, and tough competition between food and feed industries for existing food and feed crops. However, the cheapest food materials are those that are derived from plant sources which although they occur in abundance in nature, are still underutilized. At this juncture, identification, evaluation, and introduction of underexploited millet crops, including crops of tribal utility which are generally rich in protein is one of the long-term viable solutions for a sustainable supply of food and feed materials. In view of the above, the present review endeavors to highlight the nutritional and functional potential of underexploited millet crops. PRACTICAL APPLICATIONS: Millets are an important food crop at a global level with a significant economic impact on developing countries. Millets have advantageous characteristics as they are drought and pest-resistance grains. Millets are considered as high-energy yielding nourishing foods which help in addressing malnutrition. Millet-based foods are considered as potential prebiotic and probiotics with prospective health benefits. Grains of these millet species are widely consumed as a source of traditional medicines and important food to preserve health.

Nutritional and functional roles of millets—A review

Computer-aided drug designing (CADD) relates to drug discovery, also characterized as a cost-effective and active tool that manages or creates theoretical models that would be used by large databases for discovery and virtual screening. Till now, several algorithms have been developed and managed through CADD to study different prospects like protein structure and function prediction, identification of ligands interaction, residues of the active site, and study of protein–ligand interactions, which possibly leads to the discovery of newer therapeutic agents or drugs. As per in terms of new medicine discovery, designing and binding of small molecules (ligand) with DNA, RNA, or protein (target) is the key step, defined as docking. Docking actively identifies specific hit from large data libraries through simple rigid or flexible docking approaches with the receptor to maximize hit rates in virtual screening. The calculated scores of free energy of binding (poses) define the active compounds involved in interactions. Different new prospects in docking programs are now being used that more focuses accuracy on molecular interaction energy calculation without stringent parameters. The quantum-chemical methods, implicit solvent models, and new global optimization algorithms are now being used to improve flexibility and mobility of ligands and proteins, respectively. This chapter presents some basic algorithms, molecular docking programs based on rigid and flexible receptor/ligand-based on various machine learning techniques used in CADD and molecular docking.

Molecular Docking and Structure-Based Drug Design

Peroxisome Proliferator-Activated Receptors-γ (PPAR-γ), a ligand-activated transcription factor, suggested having anti-inflammatory effects by activating the target genes when bound to the ligand. ...

Probing intermolecular interactions and binding stability of kaempferol, quercetin and resveratrol derivatives with PPAR-γ: docking, molecular dynamics and MM/GBSA approach to reveal potent PPAR- γ agonist against cancer.

The present study was conducted to evaluate the antihyperuricemic effect of sinapic acid (SA). The results showed that SA potently inhibited xanthine oxidase (XOD) in a dose-dependent manner by entering the enzyme active site and thwarting the entrance of the substrate. These results were further confirmed by the quantum chemical descriptors analysis and 1 H NMR titration analysis. The in vivo results indicated that SA not only has the potential to inhibit serum and hepatic XOD (p < .05), but also remarkably lowered serum and urine uric acid levels at 50 and 100 mg/kg bw. Furthermore, SA regulated serum creatinine and blood urea nitrogen levels to normal and lowered inflammation in the renal tubules. Thus, the utilization of SA as an antihyperuricemic agent may have considerable potential for the development of functional foods for the possible treatment of hyperuricemia. PRACTICAL APPLICATIONS: Plant-derived bioactive compounds have multiple health benefits. The present study assesses the effects of sinapic acid against hyperuricemia. The results suggested that sinapic acid may have a strong protective effect against uric acid-related complications and may be used for the formulation of functional foods. However, further mechanistic studies are required to verify this hypothesis.

Antihyperuricemic effect of dietary polyphenol sinapic acid commonly present in various edible food plants

Computational Approaches in Drug Designing and Their Applications

Identification of new drug-like compounds from millets as Xanthine oxidoreductase inhibitors for treatment of Hyperuricemia: A molecular docking and simulation study

Ayushi Gupta

Papers

Identification of new drug-like compounds from millets as Xanthine oxidoreductase inhibitors for treatment of Hyperuricemia: A molecular docking and simulation study