Identification of essential oil phytocompounds as natural inhibitors of Odorant-binding protein to prevent malaria through in silico approach.

Malaria predominantly affects millions annually in the African and Asian tropical and subtropical countries. With no effective vaccine, malaria prevention is exclusively dependent on preventing human-vector interaction. Anopheles gambiae, the main vector of the malaria parasite Plasmodium falciparum contains Odorant Binding proteins (OBPs) which are considered an attractive drug target for anti-malarial therapy. To identify a potential anti-malarial compound, we performed a structure-based screening of 876 phytocompounds derived from essential oils against the OBP4 by molecular docking. The compounds having better docking scores were assessed for drug-likeness, toxicity, and molecular interaction analysis. As per the results, strong affinities and high stability were demonstrated by two phytocompounds viz. Alpha-cyperone (-8.1 kcal mol-1) and Humulene oxide (-8.1 kcal mol-1) with OBP4. The hydrophobic interactions involve Phe123, Ala106, Thr57, Ala52, Thr69, and Ile64 within the binding cavities, which may block the OBP4 receptor resulting in disorientation. After that, the potential compounds were subjected to molecular dynamics (MD) simulation to evaluate their structural stability and dynamics at the active site of OBP4. The MM-PBSA result revealed that Alpha-cyperone and Humulene oxide had binding free energy of -92.44 kJ mol-1 and -113.25 kJ mol-1, respectively. Simulation outcomes demonstrate that these phytocompounds displayed considerable significant structural and pharmacological properties. The LD50 value of Alpha-cyperone and Humulene oxide also suggested that both are safe and suitable for use in natural repellent development. We suggest that the use of these compounds can minimize the treatment period and the various side effects associated with the currently available anti-malarial drugs.Communicated by Ramaswamy H. Sarma.

Consequences of Arsenic Contamination on Plants and Mycoremediation-Mediated Arsenic Stress Tolerance for Sustainable Agriculture.

Arsenic contamination in water and soil is becoming a severe problem. It is toxic to the environment and human health. It is usually found in small quantities in rock, soil, air, and water which increase due to natural and anthropogenic activities. Arsenic exposure leads to several diseases such as vascular disease, including stroke, ischemic heart disease, and peripheral vascular disease, and also increases the risk of liver, lungs, kidneys, and bladder tumors. Arsenic leads to oxidative stress that causes an imbalance in the redox system. Mycoremediation approaches can potentially reduce the As level near the contaminated sites and are procuring popularity as being eco-friendly and cost-effective. Many fungi have specific metal-binding metallothionein proteins, which are used for immobilizing the As concentration from the soil, thereby removing the accumulated As in crops. Some fungi also have other mechanisms to reduce the As contamination, such as biosynthesis of glutathione, cell surface precipitation, bioaugmentation, biostimulation, biosorption, bioaccumulation, biovolatilization, methylation, and chelation of As. Arsenic-resistant fungi and recombinant yeast have a significant potential for better elimination of As from contaminated areas. This review discusses the relationship between As exposure, oxidative stress, and signaling pathways. We also explain how to overcome the detrimental effects of As contamination through mycoremediation, unraveling the mechanism of As-induced toxicity.

Plant-Growth-Promoting Rhizobacteria Emerging as an Effective Bioinoculant to Improve the Growth, Production, and Stress Tolerance of Vegetable Crops.

Vegetable cultivation is a promising economic activity, and vegetable consumption is important for human health due to the high nutritional content of vegetables. Vegetables are rich in vitamins, minerals, dietary fiber, and several phytochemical compounds. However, the production of vegetables is insufficient to meet the demand of the ever-increasing population. Plant-growth-promoting rhizobacteria (PGPR) facilitate the growth and production of vegetable crops by acquiring nutrients, producing phytohormones, and protecting them from various detrimental effects. In this review, we highlight well-developed and cutting-edge findings focusing on the role of a PGPR-based bioinoculant formulation in enhancing vegetable crop production. We also discuss the role of PGPR in promoting vegetable crop growth and resisting the adverse effects arising from various abiotic (drought, salinity, heat, heavy metals) and biotic (fungi, bacteria, nematodes, and insect pests) stresses.

Metabolomics and Molecular Approaches Reveal Drought Stress Tolerance in Plants.

Metabolic regulation is the key mechanism implicated in plants maintaining cell osmotic potential under drought stress. Understanding drought stress tolerance in plants will have a significant impact on food security in the face of increasingly harsh climatic conditions. Plant primary and secondary metabolites and metabolic genes are key factors in drought tolerance through their involvement in diverse metabolic pathways. Physio-biochemical and molecular strategies involved in plant tolerance mechanisms could be exploited to increase plant survival under drought stress. This review summarizes the most updated findings on primary and secondary metabolites involved in drought stress. We also examine the application of useful metabolic genes and their molecular responses to drought tolerance in plants and discuss possible strategies to help plants to counteract unfavorable drought periods.