Proteomic insights to decipher nanoparticle uptake, translocation, and intercellular mechanisms in plants.

Advent of proteomic techniques has made it possible to identify a broad spectrum of proteins in living systems. Studying the impact of nanoparticle (NP)-mediated plant protein responses is an emerging field. NPs are continuously being released into the environment and directly or indirectly affect plant's biochemistry. Exposure of plants to NPs, especially crops, poses a significant risk to the food chain, leading to changes in underlying metabolic processes. Once absorbed by plants, NPs interact with cellular proteins, thereby inducing changes in plant protein patterns. Based on the reactivity, properties, and translocation of nanoparticles, NPs can interfere with proteins involved in various cellular processes in plants such as energy regulation, redox metabolism, and cytotoxicity. Such interactions of NPs at the subcellular level enhance ROS scavenging activity, especially under stress conditions. Although higher concentrations of NPs induce ROS production and hinder oxidative mechanisms under stress conditions, NPs also mediate metabolic changes from fermentation to normal cellular processes. Although there has been lots of work conducted to understand the different effects of NPs on plants, the knowledge of proteomic responses of plants toward NPs is still very limited. This review has focused on the multi-omic analysis of NP interaction mechanisms with crop plants mainly centering on the proteomic perspective in response to both stress and non-stressed conditions. Furthermore, NP-specific interaction mechanisms with the biological pathways are discussed in detail.

Molecular docking of bioactive compounds extracted and purified from selected medicinal plant species against covid-19 proteins and in vitro evaluation.

Bioactive compounds are secondary metabolites of plants. They offer diverse pharmacological properties. Peganum harmala is reported to have pharmaceutical effects like insecticidal, antitumor, curing malaria, anti-spasmodic, vasorelaxant, antihistaminic effect. Rosa brunonii has medicinal importance in its flower and fruits effective against different diseases and juice of leaf is reported to be applied externally to cure wounds and cuts. Dryopteris ramosa aqueous leaf extract is used to treat stomach ulcers and stomachaches. Each of these three medicinal plants have been indicated to have anticancer, antiviral, antioxidant, cytotoxic and antifungal effects but efficacy of their bioactive compounds remained unexplored. Study was aimed to explore In-vitro and In-silico anticancer, antiviral, antioxidant, cytotoxic and antifungal effects of bioactive compounds of above three medicinal plants. DPPH and ABTS assay were applied for assessment of antioxidant properties of compounds. Antibacterial properties of compounds were checked by agar well diffusion method. Brine shrimp lethality assay was performed to check cytotoxic effect of compounds. Molecular docking was conducted to investigate the binding efficacy between isolated compounds and targeted proteins. The compound isomangiferrin and tiliroside presented strong antioxidant potential 78.32% (± 0.213) and 77.77% (± 0.211) respectively in DPPH assay while harmaline showed 80.71% (± 0.072) at 200 µg/mL in ABTS assay. The compound harmine, harmaline and PH-HM 17 exhibited highest zone of inhibition 22 mm, 23 mm, 22 mm respectively against Xanthomonas while Irriflophenone-3-C-ß- D-glucopyranoside showed maximum zone of inhibition 34 mm against E. coli. The compound isomangiferrin and vasicine contained strong antibacterial activity 32 mm and 22 mm respectively against S. aureus. The compound mangiferrin, astragalin, tiliroside, quercitin-3-O-rhamnoside showed maximum inhibitory zone 32 mm, 26 mm, 24 mm and 22 mm respectively against Klebsiella pneumoniae. Highest cytotoxic effect was observed by compound tiliroside i.e. 95% with LD50 value 73.59 µg/mL. The compound tiliroside showed the best binding mode of interaction to all targeted proteins presenting maximum hydrophobic interactions and hydrogen bonds. The binding affinity of tiliroside was - 17.9, - 14.9, - 14.6, - 13.8, - 12.8 against different proteins 6VAR, 5C5S, IEA3, 2XV7 and 6LUS respectively. Bioactive compounds are significant natural antioxidants, which could help to prevent the progression of various diseases caused by free radicals. Based on molecular docking we have concluded that phytochemicals can have better anticancer and antiviral potential.

Insights into heavy metal tolerance mechanisms of Brassica species: physiological, biochemical, and molecular interventions.

Heavy metal (HM) contamination of soil due to anthropogenic activities has led to bioaccumulation and biomagnification, posing toxic effects on plants by interacting with vital cellular biomolecules such as DNA and proteins. Brassica species have developed complex physiological, biochemical, and molecular mechanisms for adaptability, tolerance, and survival under these conditions. This review summarizes the HM tolerance strategies of Brassica species, covering the role of root exudates, microorganisms, cell walls, cell membranes, and organelle-specific proteins. The first line of defence against HM stress in Brassica species is the avoidance strategy, which involves metal ion precipitation, root sorption, and metal exclusion. The use of plant growth-promoting microbes, Pseudomonas, Psychrobacter, and Rhizobium species effectively immobilizes HMs and reduces their uptake by Brassica roots. The roots of Brassica species efficiently detoxify metals, particularly by flavonoid glycoside exudation. The composition of the cell wall and callose deposition also plays a crucial role in enhancing HMs resistance in Brassica species. Furthermore, plasma membrane-associated transporters, BjCET, BjPCR, BjYSL, and BnMTP, reduce HM concentration by stimulating the efflux mechanism. Brassica species also respond to stress by up-regulating existing protein pools or synthesizing novel proteins associated with HM stress tolerance. This review provides new insights into the HM tolerance mechanisms of Brassica species, which are necessary for future development of HM-resistant crops.

Antiviral COVID-19 protein and molecular docking: In silico characterization of various antiviral compounds extracted from Arisaema jacquemontii Blume.

Arisaema jacquemontii Blume is a highly medicinal and poisonous plant belong to the family Araceae. It is used to treat several deadly diseases, including viral infections. It has antioxidant, anti-cancerous, antimalarial, anti-vermicidal, and antiviral activities. Therefore, five parts of the Arisaema jacquemontii Blume plant, such as leaf, seed, stem, pulp, and rhizome extract, were evaluated for metabolic and in silico characterization of probable compounds using gas chromatography-mass spectrometry (GC-MS) analysis. A total of 22 compounds were isolated from the methanolic extracts of A. jacquemontii Blume. A selected antiviral COVID-19 protein i.e., protease (6LU7) was docked against the obtained compounds. Different affinities were obtained through various compounds. The best results were shown by three different compounds identified in the rhizome. The maximum binding affinity of these compounds is 8.1 kJ/mol. Molecular docking (MD) indicate that these molecules have the highest binding energies and hydrogen bonding interactions. The binding mode of interaction was discovered to be reasonably effective for counteracting the SARS virus COVID-19. The findings of this study could be extremely useful in the development of more phytochemical-based COVID-19 therapeutics.

Phytochemistry, biological activities and in silico molecular docking studies of Oxalis pes-caprae L. compounds against SARS-CoV-2.

Phytochemicals are directly involved in therapeutic treatment or precursors to synthesize useful drugs. The current study was aimed to evaluate the phytocompounds and their biopotentials using methanolic and n-hexane extracts of various parts of Oxalis pes-caprae. For the phytochemical analysis, standard procedures were used, whereas Aluminum Chloride reagent and Follin-ciocalteau reagent methods were used to determine total flavonoid and phenolic contents. Radical scavenging DPPH, phosphomolybdenum reduction, and reducing power assays were used to assess antioxidative potentials. Antibacterial potential was determined by applying disc diffusion method while cytotoxicity was determined employing brine shrimp assay. FT-IR (Fourier-transform infrared) analysis was utilized to gather spectral information, while molecular docking tools were employed to look at how O. pes-caprae plant-based ligands interact with the target protein COVID-19 3CLPro (PDB:6LU7). Phenols, flavonoids, alkaloids and saponins were tested positive in preliminary phytochemical studies. TPC and TFC in different extracts ranging from (38.55 ± 1.72) to (65.68 ± 0.88) mg/g GAE/g and (24.75 ± 1.80) to (14.83 ± 0.92) mg/g QUE/g were used respectively. IC50 value (24.75 ± 0.76 g/mL) by OXFH, total antioxidant capacity (55.89 ± 1.75) mg/g by OXLM, reducing potential (34.98 ± 1.089) mg/g by OXSM, maximum zone of inhibition against B. subtilis (24 ± 0.65 mm) by OXLM and maximum cytotoxicity 96% with LD50 19.66 (µg/mL) by OXSM were the best calculated values among all extracts. Using molecular docking, it was found that Caeruleanone A, 2',4'-Dihydroxy-2″-(1-hydroxy-1-methylethyl) dihydrofuro [2,3-h] flavanone and Vadimezan demonstrated best affinity with the investigated SARS CoV-2 Mpro protein. This work provide justification about this plant as a source of effective phytochemicals and their potential against microbes could lead to development of biosafe drugs for the welfare of human being. In future, different in vitro and in vivo biological studies can be performed to further investigate its biomedical potentials.

Exploration of CH⋯F & CF⋯H mediated supramolecular arrangements into fluorinated terphenyls and theoretical prediction of their third-order nonlinear optical response.

In the present study, three novel fluorinated terphenyl compounds i.e., 2',4,4'',5'-tetrafluoro-1,1':4',1''-terphenyl (1), 2',5'-difluoro-1,1':4',1''-terphenyl (2) and 2',5'-difluro-4,4''-diphenoxy-1,1:4',1''-terphenyl (3) have been synthesized by Suzuki Miyaura method. Single crystal XRD study reveals ð-ð stacking stabilization in molecular packing along with F⋯H and F⋯C interactions. This computational quantum chemical exploration was also done by using density functional theory (DFT) methods. The comparison of experimental (SC-XRD) and theoretical (DFT) investigations on structural parameters have been reported which shows reasonable agreements. Hirshfeld surface analysis explores the strength of intermolecular interactions present in the synthesized compounds. A substantial computational analysis of synthesized compounds is done for their optoelectronic and third-order nonlinear optical properties. The third-order NLO study was performed at M06/6-311G* level of theory. A comparative analysis of third-order polarizability of studied compounds is done with that of para-nitroaniline (p-NA) molecule which is often considered as a prototype NLO molecule. The third-order NLO analysis results suggest that all investigated compounds 1, 2 and 3 have significant potential as efficient third-order NLO molecules as compared to p-NA. The studied compounds 1, 2 and 3 possess about 13.7 times, 5.2 times and 5.17 times larger third-order polarizability amplitudes than that of p-NA (25.45 × 10-36 esu) as calculated at same M06/6-311G* levels of theory. Time-dependent density functional theory (TD-DFT) calculations are performed for electronic excitation energies and their oscillator strengths. The studies of frontier molecular orbitals (FMO) analysis, total and partial density of states (DOS) were performed to investigate the intramolecular charge transfer (ICT) process in the entitled compounds.

Impact of city effluents on water quality of Indus River: assessment of temporal and spatial variations in the southern region of Khyber Pakhtunkhwa, Pakistan.

The impact of city effluents on water quality of Indus River was assessed in the southern region of Khyber Pakhtunkhwa, Pakistan. Water samples were collected in dry (DS) and wet (WS) seasons from seven sampling zones along Indus River and the physical, bacteriological, and chemical parameters determining water quality were quantified. There were marked temporal and spatial variations in the water quality of Indus River. The magnitude of pollution was high in WS compared with DS. The quality of water varied across the sampling zones, and it greatly depended upon the nature of effluents entering the river. Water samples exceeded the WHO permissible limits for pH, EC, TDS, TS, TSS, TH, DO, BOD, COD, total coliforms, Escherichia coli, Ca2+, Mg2+, NO3-, and PO42-. Piper analysis indicated that water across the seven sampling zones along Indus River was alkaline in nature. Correlation analyses indicated that EC, TDS, TS, TH, DO, BOD, and COD may be considered as key physical parameters, while Na+, K+, Ca2+, Mg2+, Cl-, F-, NO3-, PO42-, and SO42- as key chemical parameters determining water quality, because they were strongly correlated (r > 0.70) with most of the parameters studied. Cluster analysis indicated that discharge point at Shami Road is the major source of pollution impairing water quality of Indus River. Wastewater treatment plants must be installed at all discharge points along Indus River for protecting the quality of water of this rich freshwater resource in Pakistan.

Assessing impact of effluent discharge on irrigation water quality in southern region of Khyber Pakhtunkhwa, Pakistan.

Chemical quality and extent of pollution in effluent-contaminated irrigation water collected from two sectors (X and Y) of peri-urban southern regions of Khyber Pakhtunkhwa, Pakistan, were investigated. Various physico-chemical parameters like pH, EC, TS, TSS, TDS, TH, cations (Na1+, K1+, Li1+, Ca2+, Mg2+), anions (Cl1-, F1-, HCO31-, NO31-, SO42-), and heavy metals (Cr, Fe, Cu, Zn, Pb, Cd) were determined. The data indicated wide ranges of variation in all the parameters. Concentration of physico-chemical properties such as EC, TS, TSS, TH, Li1+, Ca2+, Mg2+, and HCO31- and heavy metals (Cr, Fe, Cu, and Cd) exceeded WHO permissible limits. The distribution of heavy metals in two sampling areas followed the increasing order as Fe > Cr > Cd > Cu > Pb > Zn. The Piper diagram showed that water in the region was of alkaline type. Strong positive correlations were observed among most of the parameters; however, pH was negatively correlated with most of the parameters. According to principle component analysis, parameters causing variations in water quality were mainly EC, TDS, TS, TSS, TH, Na1+, K1+, Ca2+, Mg2+, F1-, NO31-, SO42-, Cr, Fe, Cu, and Zn. Linear regression analysis revealed that heavy metals like Cr, Fe, and Cu concentrations were strongly correlated having an R 2 value of 0.92 at P ≤ 0.001 with pH. Overall, the results suggested that irrigation water of the area was not fit for irrigation purposes and might cause serious threats for safe, healthy food and feed production. Proper monitoring of water of the said area should be carried out, and quality of irrigation water should be checked from time to time.