Green chemistry routed sugar press mud for (2D) ZnO nanostructure fabrication, mineral fortification, and climate-resilient wheat crop productivity.

Nanotechnology appears to be a promising tool to redefine crop nutrition in the coming decades. However, the crucial interactions of nanomaterials with abiotic components of the environment like soil organic matter (SOM) and carbon‒sequestration may hold the key to sustainable crop nutrition, fortification, and climate change. Here, we investigated the use of sugar press mud (PM) mediated ZnO nanosynthesis for soil amendment and nutrient mobilisation under moderately alkaline conditions. The positively charged (+ 7.61 mv) ZnO sheet-like nanoparticles (~ 17 nm) from zinc sulphate at the optimum dose of (75 mg/kg blended with PM (1.4% w/w) were used in reinforcing the soil matrix for wheat growth. The results demonstrated improved agronomic parameters with (~ 24%) and (~ 19%) relative increases in yield and plant Zn content. Also, the soil solution phase interactions of the ZnO nanoparticles with the PM-induced soil colloidal carbon (- 27.9 mv and diameter 0.4864 µm) along with its other components have influenced the soil nutrient dynamics and mineral ecology at large. Interestingly, one such interaction seems to have reversed the known Zn-P interaction from negative to positive. Thus, the study offers a fresh insight into the possible correlations between nutrient interactions and soil carbon sequestration for climate-resilient crop productivity.

Bioactive metabolites of licorice and thyme as potential inhibitors of Cox1 enzyme of phytopathogens of Capsicum annuum L.: In-silico approaches.

Cytochrome c oxidase subunit 1 (Cox1), a key enzyme, has a crucial role in cellular respiration in eukaryotes and prokaryotes. Generally, respiratory inhibitors are considered one of the types of chemical pesticides. Thyme oil and licorice aqueous extract have been reported to have antifungal activities against fungal phytopathogens of Capsicum annuum L., i.e., Colletotrichum capsici, Fusarium oxysporum, and Pythium aphanidermatum. The present study focuses on identifying the key bioactive molecules of thyme and licorice botanicals inhibiting the activity of the Cox1 enzymes of the above mentioned phytopathogens, employing the in-silico approach. From a wide range of bioactive molecules screened, the molecular docking indicated trans-carveol, carvacrol, kaempferol 3-rhamnoside 7-xyloside, kaempferitrin, and astragalin 7-rhamnoside as the potential inhibitors for Cox1 of C. capsici, ß-Caryophyllene, Caryophyllene acetate, hispaglabridin A, kaempferol 3-rhamnoside 7-xyloside and licorice glycoside A for Cox1 of F. oxysporum and (+)-Longifolen, Caryophyllene acetate, Hispaglabridin A, Neoliquiritin 2''-apioside and Licorice-saponin A3 for Cox1 of P. aphanidermatum. Most of the top-scoring bioactive molecules exhibited higher binding affinity with the targets than the chemical compound, i.e., carbendazim. Density functional theory (DFT) analysis confirmed the reactivity of the top-docked compounds. Molecular dynamic simulations confirmed the stability of docked complexes when evaluated through multiple descriptors. Additionally, MM/PBSA analysis supported the findings, indicating the spontaneous binding of the enzymes to the screened ligands. ADMET analysis revealed the safety of the selected bioactive compounds. The present findings could be useful in developing biopesticidal formulations as efficient and sustainable alternatives to chemical pesticides.Communicated by Ramaswamy H. Sarma.

Phase controlled green synthesis of wurtzite (P63mc) ZnO nanoparticles: interplay of green ligands with precursor anions, anisotropy and photocatalysis.

Green approaches for nanosynthesis often lack the precise control of synthetic outcomes, which is primarily due to the poorly defined reaction protocols. Herein, we investigated the use of lignocellulosic agro-waste, sugarcane press mud (PM), for the synthesis of ZnO nanoparticles using three different precursor salts and their further application in the photocatalytic degradation of rhodamine dyes. This approach resulted in the formation of ZnO nanoparticles with two different morphologies, i.e., sheet-like structure from the zinc sulphate and nitrate precursors, whereas sphere-like structures from zinc acetate. In all three cases, the wurtzite phase (P63mc) of ZnO nanoparticles remained consistent. Also, the ZnO nanoparticles were found to be positively charged ("ζ" = +8.81 to +9.22 mv) and nearly monodispersed, with a size and band gap in the range of ∼14-20 nm and 3.78-4.1 eV, respectively. Further, the potential photocatalytic activity of these nanoparticles was investigated under direct sunlight. At the same photocatalyst dose of 0.1 g L-1, the three ZnO nanoparticles showed varying efficiencies due to their shape anisotropy. The ZnO NPs from acetate salt (∼20 nm, sheet like) showed the highest dye degradation efficiency (90.03%) in 4.0 hours, indicating the role of the catalyst-dye interface in designing efficient photocatalysts.

Valorization potential of pine needle waste biomass: recent trends and future perspectives.

Pines play a significant role in forest biodiversity globally and generate huge forest litter. Dry pine needles due to low ignition temperature and high frictional force with the ground catch fire quickly. Annual forest fires in the northern states of India greatly impact the Indian economy besides causing huge loss to biodiversity, livelihood, and environment. Pine needles are also considered unfit for fodder consumption due to presence of tannins. Although the presence of softwood lignin in pine needles makes it difficult to degrade easily, the presence of holocellulose (68.5%) containing 45-51% cellulose makes this biomass a potential substrate to be used in pulp-making industries for low-grade paper sheets. The good fiber length of pine needles (1.3-1.4 mm) with a diameter of 30-32 µm, maybe considered important property for paper making. The use of pine needles in the pharmaceutical and food industries are due to the presence of secondary metabolites (α-pinene, ß-pinene, caryophyllene etc.). The various other potential applications of pine needles are for producing bio-ethanol (yield, 3.98%; purity, 94%), biogas (yield, 23.1 L kg-1), smokeless briquettes (calorific value, 18.77 MJ kg-1), biochar (calorific value, 25.6 MJ kg-1), bio-composites (tensile strength, 21-60 MPa), and bio-pesticides. This paper comprehensively reviews the current applications of pine needles along with its future prospective applications that can have the dual advantage of providing employment opportunities to the people along with environmental protection.

Thyme essential oil fostering the efficacy of aqueous extract of licorice against fungal phytopathogens of Capsicum annuum L.

Capsicum annuum L. production is impeded by various biotic factors, including fungal diseases caused by Colletotrichum capsici, Pythium aphanidermatum, and Fusarium oxysporum. Various plant extracts and essential oils are increasingly used to control different plant diseases. In this study, licorice (Glycyrrhiza glabra) cold water extract (LAE) and thyme (Thymus vulgaris) essential oil (TO) were found to be highly effective against the C. annuum pathogens. LAE at 200 mg ml-1 demonstrated the maximum antifungal activity of 89.9% against P. aphanidermatum, whereas TO at 0.25 mg ml-1 showed 100% inhibition of C. capsici. However, when used in combination, much lower doses of these plant protectants (100 mg ml-1 LAE and 0.125 mg ml-1 TO) exhibited a synergistic effect in controlling the fungal pathogens. Metabolite profiling using gas chromatography-mass spectrometry and high resolution-liquid chromatography-mass spectrophotometry analysis showed the presence of several bioactive compounds. Enhanced cellular components leakage revealed damage to the fungal cell wall and membrane due to and LAE treatment, which can be attributed to the TO lipophilicity and triterpenoid saponins of LAE. TO and LAE treatments also caused a reduction in ergosterol biosynthesis might be due to the presence of thymol and sterol components in the botanicals. Although the aqueous extracts have a low preparation cost, their uses are limited by modest shelf life and lacklustre antifungal effect. We have shown that these limitations can be bypassed by combining oil (TO) with the aqueous extract (LAE). This study further opens the avenues for utilizing these botanicals against other fungal phytopathogens.

Development of clove oil based nanoencapsulated biopesticide employing mesoporous nanosilica synthesized from paddy straw via bioinspired sol-gel route.

Paddy straw (PS) burning is a concerning issue in South Asian countries, clamoring for exploring alternative management strategies. Being a rich source of silica, PS can be a potential nanosilica (SiNPs) source. The current study reports a pioneering approach for green synthesis of high-purity mesoporous SiNPs by sol-gel method using the aqueous extract of Sapindus mukorossi seed pericarp as a stabilizer. The mesoporous nature of SiNPs was harnessed as a carrier for the essential oil to develop the carrier-based formulation. SiNPs were characterized using XRD, EDX, FTIR, FE-SEM, TEM, AFM, DLS, water contact angle, and BET analysis. The synthesized SiNPs possessed a spheroid morphology with an average particle size of 20.34 ± 2.64 nm. XRD results confirmed its amorphous nature. The mesoporous nature of SiNPs was confirmed using BET analysis which showed a cumulative pore volume of 2.059 cm3/g and a high surface area of 746.32 m2/g. The SiNPs were further loaded with clove essential oil (CEO), and the encapsulation of CEO was assessed using UV-Vis, FTIR, and BET analysis. The in-vitro antifungal activity of CEO and CEO-loaded SiNPs (CEO-SiNPs) was evaluated using the agar plate assay. UV-Vis results depicted 62.64% encapsulation of CEO in SiNPs. The antifungal efficacy of CEO-SiNPs against F. oxysporum exhibited minimum inhibitory concentration (MIC), i.e., 125 mg/L, while the MIC of CEO was found to be 250 mg/L. The study delivers new insights into the holistic utilization of PS and propitious contribution toward the circular economy and Sustainable Development Goals (SDGs).

Enhanced lignin degradation of paddy straw and pine needle biomass by combinatorial approach of chemical treatment and fungal enzymes for pulp making.

Paddy straw (PS) and pine needles (PN) are one of the challenging biomasses in terms of disposal and compost making due to their high silica and tannin contents. Particulate air pollution, loss of biodiversity and respiratory impairments are some of disastrous outcomes caused by burning. However, high percentage of cellulose and hemicellulose makes them potential substrate for paper and pulp industries. The main aim of work was to study and utilize a combinatorial approach of weak chemical treatment and lignin degrading fungal species as agents of effective production of lignin modifying enzymes (LME's) for lignin depolymerisation from the biomasses. Phanerochaete chrysosporium was found to be the best degrader of lignin (47.11 % in PS + PN in 28 days) with maximum LME's production between 10th-17th days. Efficient lignin degradation in the PS and PN biomass will aid further application in pulp production supporting the transition to a circular economy in a greener way.

Deciphering the Potential of Pre and Pro-Vitamin D of Mushrooms against Mpro and PLpro Proteases of COVID-19: An In Silico Approach.

Vitamin D's role in combating the SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2), the virus causing COVID-19, has been established in unveiling viable inhibitors of COVID-19. The current study investigated the role of pre and pro-vitamin D bioactives from edible mushrooms against Mpro and PLpro proteases of SARS-CoV-2 by computational experiments. The bioactives of mushrooms, specifically ergosterol (provitamin D2), 7-dehydrocholesterol (provitamin-D3), 22,23-dihydroergocalciferol (provitamin-D4), cholecalciferol (vitamin-D3), and ergocalciferol (vitamin D2) were screened against Mpro and PLpro. Molecular docking analyses of the generated bioactive protease complexes unravelled the differential docking energies, which ranged from -7.5 kcal/mol to -4.5 kcal/mol. Ergosterol exhibited the lowest binding energy (-7.5 kcal/mol) against Mpro and PLpro (-5.9 kcal/mol). The Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA) and MD simulation analyses indicated that the generated complexes were stable, thus affirming the putative binding of the bioactives to viral proteases. Considering the pivotal role of vitamin D bioactives, their direct interactions against SARS-CoV-2 proteases highlight the promising role of bioactives present in mushrooms as potent nutraceuticals against COVID-19.

Melioration of Paddy Straw to produce cellulase-free xylanase and bioactives under Solid State Fermentation and deciphering its impact by Life Cycle Assessment.

Aiming towards zero waste management of Paddy straw (PS), the study offers a novel route for production of cellulase-free xylanase, using consortia of Trichoderma spp. under Solid State Fermentation (SSF) of PS valorized using nitrogen rich de-oiled neem cake (NC). Life Cycle Assessment (LCA) for enzyme production, performed using SimaPro software, depicted adverse impacts due to electricity consumption (92.84%) and use of ammonium sulphate salt (6.17%). Nonetheless, employing renewable energy and reducing salt consumption could help minimize these impacts. OHR-LCMS study of the partially purified enzyme revealed the presence of ß-xylanase and α-L-Arabinofuranosidase. Enzymatic saccharification of various substrates enhanced the release of reducing sugars (mg/g) from corn cob (137.54 ± 0.96), pine needle (41.43 ± 1), sugarcane bagasse (105.17 ± 0.7), and PS (76.66 ± 1.29), demonstrating its applicability in the biofuel domain. LC-MS, ICMPS, and EDX profiling of the residual spent unravelled the manifestation of bioactives, minerals, and silica, playing an essential role as biopesticide and biofertilizer.

Cultivation of Navicula sp. on rice straw hydrolysate for the production of biogenic silica.

Rice straw hydrolysate (RSH) prepared at room temperature was found to be rich in silica (140 ± 4.1 mg L-1) and other nutrients (nitrate-N: 160 ± 4.3 mg L-1, total dissolve phosphate: 164 ± 6.7 mg L-1, ammoniacal-N: 439.8 ± 17 mg L-1). The aim of this work was to study four RSH dilutions (10, 30, 50, 70% v/v) to cultivate Navicula sp. with modified ASN-III as a control. The best result was achieved in 30% RSH in terms ofdoubling time (d = 1.49 days) and growth rate (µmax = 0.46 day-1). Compared to control, specific growth rate and biomass productivity were increased by 2.93 folds and 1.85 folds, respectively. Cultivation in 5 L reactor with optimized 30% RSH yielded frustule (54.2 ± 1.9%), carbohydrate (12.4 ± 1.2%), lipid (18.9 ± 1.4%), and protein (8.2 ± 0.6%). The residual solid fraction showed 18.99% increased theoretical methane yield than raw rice straw. Overall, the present process offers a sustainable solution to manage rice straw residue and recover nanoporous silica.

Deciphering the role of Trichoderma sp. bioactives in combating the wilt causing cell wall degrading enzyme polygalacturonase produced by Fusarium oxysporum: An in-silico approach.

The cell wall degrading enzymes polygalacturonase (PG) secreted by Fusarium oxysporum f. sp. radicis-lycopersici (FOL) is testified to trigger Fusarium crown and root rot disease in tomato crops; instigated due to the degradation of the pectin. Trichoderma sp. is documented as a potential biocontrol agent playing a pivotal role in plant health and disease management. An in-silico approach employing homology modelling, molecular docking, molecular dynamics (MD) simulation and MMPBSA was employed to assess the prospective role of bioactives produced by Trichoderma sp. in combating the PG2 enzyme. The studies revealed that amongst the wide range of bioactives screened, Trichodermamide B produced by T. harzianum and Viridin, Virone, and Trichosetin produced by T. virens emerged as the potential inhibitors of the PG2. Docking results revealed that the complexes possessed most stable energy for Trichodermamide B (-8.1 kcal/mol) followed by Viridin (-7.7 kcal/mol), Virone (-7.1 kcal/mol), and Trichosetin (-7 kcal/mol), respectively. Interaction studies of FOL with T. virens and T. harzianum reported an inhibition of 83.33% and 75.87%, respectively. The structural rigidity and stability of the docked complex was confirmed through MD simulations evaluated across multiple descriptors from the simulation trajectories. Further, MMPBSA analysis validated the results that binding of the enzyme to the screened ligands was spontaneous. The study unravels new insights on the versatile potential of Trichoderma sp. Bioactives as a prospective agent for the inhibition of cell-wall degrading enzymes secreted by phytopathogens. The proposed study can be implemented for design of bioformulations that serve the role of biopesticide, promising a sustainable alternate to chemical-based products.

Decoding the Plant Growth Promotion and Antagonistic Potential of Bacterial Endophytes From Ocimum sanctum Linn. Against Root Rot Pathogen Fusarium oxysporum in Pisum sativum.

The present study demonstrates plant growth promotion and induction of systemic resistance in pea (Pisum sativum) plant against Fusarium oxysporum f.sp. pisi by two bacterial endophytes, Pseudomonas aeruginosa OS_12 and Aneurinibacillus aneurinilyticus OS_25 isolated from leaves of Ocimum sanctum Linn. The endophytes were evaluated for their antagonistic potential against three phytopathogens Rhizoctonia solani, F. oxysporum f. sp. pisi, and Pythium aphanidermatum by dual culture assay. Maximum inhibition of F. oxysporum f. sp. pisi was observed by strains OS_12 and OS_25 among all root rot pathogens. Scanning electron microscopy of dual culture indicated hyphal distortion and destruction in the case of F. oxysporum f. sp. pisi. Further, volatile organic compounds (VOCs) were identified by gas chromatography-mass spectrometry (GC-MS). The GC-MS detected eight bioactive compounds from hexane extracts for instance, Dodecanoic acid, Tetra decanoic acid, L-ascorbic acid, Trans-13-Octadecanoic acid, Octadecanoic acid. Both the endophytes exhibited multifarious plant growth promoting traits such as indole acetic production (30-33 µg IAA ml-1), phosphate solubilization, and siderophore and ammonia production. Pot trials were conducted to assess the efficacy of endophytes in field conditions. A significant reduction in disease mortality rate and enhancement of growth parameters was observed in pea plants treated with consortium of endophytes OS_12 and OS_25 challenged with F. oxysporum f.sp. pisi infection. The endophytic strains elicited induced systemic resistance (ISR) in pathogen challenged pea plants by enhancing activities of Phenylalanine ammonia lyase (PAL), peroxidase (PO), polyphenol oxidase (PPO), ascorbate oxidase (AO), catalase (CAT) and total phenolic content. The endophytes reduced the oxidative stress as revealed by decrease in malondialdehyde (MDA) content and subsequently, lipid peroxidation in host plant leaves. Robust root colonization of pea seedlings by endophytes was observed by scanning electron microscopy (SEM) and fluorescence microscopy. Thus, plant growth promoting endophytic P. aeruginosa and A. aneurinilyticus can be further exploited through bio-formulations for sustainable protection of crops against root rot diseases as bio-control agents.

Plant-Derived Protectants in Combating Soil-Borne Fungal Infections in Tomato and Chilli.

Fungal infections transmitted through the soil continue to pose a threat to a variety of horticultural and agricultural products, including tomato and chilli. The indiscriminate use of synthetic pesticides has resulted in a slew of unintended consequences for the surrounding ecosystem. To achieve sustainable productivity, experts have turned their attention to natural alternatives. Due to their biodegradability, varied mode of action, and minimal toxicity to non-target organisms, plant-derived protectants (PDPs) are being hailed as a superior replacement for plant pesticides. This review outlines PDPs' critical functions (including formulations) in regulating soil-borne fungal diseases, keeping tomato and chilli pathogens in the spotlight. An in-depth examination of the impact of PDPs on pathogen activity will be a priority. Additionally, this review emphasises the advantages of the in silico approach over conventional approaches for screening plants' secondary metabolites with target-specific fungicidal activity. Despite the recent advances in our understanding of the fungicidal capabilities of various PDPs, it is taking much longer for that information to be applied to commercially available pesticides. The restrictions to solving this issue can be lifted by breakthroughs in formulation technology, governmental support, and a willingness to pursue green alternatives among farmers and industries.

A review on advances in removal of endocrine disrupting compounds from aquatic matrices: Future perspectives on utilization of agri-waste based adsorbents.

In the recent past, a class of emerging contaminants particularly endocrine disrupting compounds (EDCs) in the aquatic environment have gained a lot of attention. This is due to their toxic behaviour, affecting endocrine activities in humans as well as among aquatic animals. Presently, there are no regulations and discharge limits for EDCs to preclude their negative impact. Furthermore, the conventional treatment processes fail to remove EDCs efficiently. This necessitates the need for more research aimed at development of advanced alternative treatment methods which are economical, efficient, and sustainable. This paper focusses on the occurrence, fate, toxicity, and various treatment processes for removal of EDCs. The treatment processes (physical, chemical, biological and hybrid) have been comprehensively studied highlighting their advantages and disadvantages. Additionally, the use of agri-waste based adsorption technologies has been reviewed. The aim of this review article is to understand the prospect of application of agri-waste based adsorbents for efficient removal of EDCs. Interestingly, research findings have indicated that the use of these low-cost and abundantly available agri-waste based adsorbents can efficiently remove the EDCs. Furthermore, the challenges and future perspectives on the use of agri-waste based adsorbents have been discussed.

A sketch of microbiological remediation of explosives-contaminated soil focused on state of art and the impact of technological advancement on hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) degradation.

When high-energy explosives such as hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX), Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), 2,4,6-trinitrotoluene (TNT) are discharged into the surrounding soil and water during production, testing, open dumping, military, or civil activities, they leave a toxic footprint. The US Environmental Protection Agency has labeled RDX as a potential human carcinogen that must be degraded from contaminated sites quickly. Bioremediation of RDX is an exciting prospect that has received much attention in recent years. However, a lack of understanding of RDX biodegradation and the limitations of current approaches have hampered the widespread use of biodegradation-based strategies for RDX remediation at contamination sites. Consequently, new bioremediation technologies are required to enhance performance. In this review, we explore the requirements for in-silico analysis for producing biological models of microbial remediation of RDX in soil. On the other hand, potential gene editing methods for getting the host with target gene sequences responsible for the breakdown of RDX are also reported. Microbial formulations and biosensors for detection and bioremediation are also briefly described. The biodegradation of RDX offers an alternative remediation method that is both cost-effective and ecologically acceptable. It has the potential to be used in conjunction with other cutting-edge technologies to further increase the efficiency of RDX degradation.

Overview on agricultural potentials of biogas slurry (BGS): applications, challenges, and solutions.

The residual slurry obtained from the anaerobic digestion (AD) of biogas feed substrates such as livestock dung is known as BGS. BGS is a rich source of nutrients and bioactive compounds having an important role in establishing diverse microbial communities, accelerating nutrient use efficiency, and promoting overall soil and plant health management. However, challenges such as lower C/N transformation rates, ammonia volatilization, high pH, and bulkiness limit their extensive applications. Here we review the strategies of BGS valorization through microbial and organomineral amendments. Such cohesive approaches can serve dual purposes viz. green organic inputs for sustainable agriculture practices and value addition of biomass waste. The literature survey has been conducted to identify the knowledge gaps and critically analyze the latest technological interventions to upgrade the BGS for potential applications in agriculture fields. The major points are as follows: (1) Bio/nanotechnology-inspired approaches could serve as a constructive platform for integrating BGS with other organic materials to exploit microbial diversity dynamics through multi-substrate interactions. (2) Advancements in next-generation sequencing (NGS) pave an ideal pathway to study the complex microflora and translate the potential information into bioprospecting of BGS to ameliorate existing bio-fertilizer formulations. (3) Nanoparticles (NPs) have the potential to establish a link between syntrophic bacteria and methanogens through direct interspecies electron transfer and thereby contribute towards improved efficiency of AD. (4) Developments in techniques of nutrient recovery from the BGS facilities' negative GHGs emissions and energy-efficient models for nitrogen removal. (5) Possibilities of formulating low-cost substrates for mass-multiplication of beneficial microbes, bioprospecting of such microbes to produce bioactive compounds of anti-phytopathogenic activities, and developing BGS-inspired biofertilizer formulations integrating NPs, microbial inoculants, and deoiled seed cakes have been examined.

A combinatorial approach to screen structurally diverse acetylcholinesterase inhibitory plant secondary metabolites targeting Alzheimer's disease.

Alzheimer's disease (AD) is a form of Dementia known to diminish the brain's function by perturbating its structural and functional components. Though cholinesterase inhibitors are widely used to treat AD, they are limited by numbers and side effects. Hence, present study aims to identify structurally diverse Acetylcholinesterase (AChE) inhibitory plant secondary metabolites (PSM) by employing high throughput screening and computational studies. AChE inhibitory activity was performed using 390 crude extracts from 63 plant parts belongs to 58 plants. The lowest IC50 value was recorded by acetone extract of Cyperus rotundus rhizome at 0.5 mg/ml, followed by methanol extract of Terminalia arjuna bark (0.95 mg/ml) and water extract Acacia catechu stem (0.95 mg/ml). A virtual library containing 487 PSM belongs to 18 plants found positive for AChE inhibition (IC50≤5 mg/ml) was prepared. Through ADMET analysis, 78 PSM fulfilling selected drug-likeness parameters were selected for further analysis. Molecular docking studies of selected PSM against AChE recorded a wide range of binding energy from -3.40 to -10.90 Kcal/mol. Further molecular dynamics simulation studies also recorded stabilized interactions of AChE-ligand complexes in the term of RMSD, RMSF, Rg, SASA, and hydrogen bond interaction. MMPBSA analysis revealed the binding energy of selected PSM ranging from -123.757 to -261.697 kJ/mol. Our study demonstrated the potential of 12 PSM (Sugiol, Margolone, 7-Hydroxy-3',4'-(Methylenedioxy) flavan, Beta-cyprone, Ethenone, Isomargolonone, Serpentine, Cryptolepine, Rotundone, Strictamin, Rotundenol and Nootkatone) as AChE inhibitors. Further in vitro and in vivo experimental evaluations with pure PSM could be beneficial for therapeutic uses.

Unraveling the potential role of bioactive molecules produced by Trichoderma spp. as inhibitors of tomatinase enzyme having an important role in wilting disease: an in-silico approach.

Tomatinase; a saponin detoxification enzyme produced by Fusarium oxysporumf.sp. lycopersici is reported as a causative agent for wilting disease in tomato crops. The disease is instigated by inhibiting the activity of α-tomatine. Trichoderma spp. widely used as biocontrol agent play an essential role in plant growth and pathogen control. In the current study, an in-silico approach using substrate docking, molecular dynamics and MM/PBSA analysis was used to evaluate the potential role of bioactive metabolites produced by Trichoderma spp. The study aims to establish the efficacy of catalytic tendency of the bioactive metabolites to combat the effect of tomatinase enzyme employing α-tomatine as the substrate. By means of the integrated molecular modeling approach; novel bioactive metabolites namely, Trichodermamide B, Trichosetin and Virone were found to be the potential inhibitors against tomatinase enzyme secreted by Fusarium oxysporum f.sp. lycopersici. Molecular dynamic (MD) simulations displayed that the screened ligands bound tomatinase during 150 ns of MD simulations. Furthermore, the (MM-PBSA) free energy calculations depicted that screened molecules possess stable and favorable energies for Trichodermamide B (-7.1 kcal/mol), Trichosetin (-7.4 kcal/mol) and Virone (-7.9 kcal/mol) thereby instigating robust binding with the enzyme's binding site. The results attained in this study, reflects that these bioactive metabolites may serve as potential substrates to control and inhibit the tomatinase enzyme; playing an integral role in combating the wilt disease.Communicated by Ramaswamy H. Sarma.

Development of next-generation formulation against Fusarium oxysporum and unraveling bioactive antifungal metabolites of biocontrol agents.

Biocontrol agents serve as a sustainable means of controlling wilt caused by the widespread plant pathogen, Fusarium oxysporum f. sp. lycopersici. The present study aimed to develop water dispersible granules (WDG) using response surface methodology (RSM) for Bacillus subtilis MTCC 2274 and Trichoderma harzianum MTCC 3928, and to compare their antifungal efficacy with other formulations. Further, characterization of the bioactive metabolites responsible for biocontrol was performed. A new microbial formulation, WDG, was developed in the present study with talcum powder (substrate), alginic acid (dispersing agent) and acacia gum (wetting agent) (suspensibility 82.23%; wetting time 2.5 min; dispersion time 10.08 min) that fulfilled the guidelines of Collaborative International Pesticides Analytical Council (CIPAC). In planta study demonstrated that WDG of B. subtilis showed maximum reduction in disease incidence (48%) followed by talc formulation of B. subtilis (44%) and WDG of T. harzianum (42%) with profound effect on plant growth promotion. B. subtilis and T. harzianum demonstrated protease (929 and 846 U ml-1 min-1), chitinase (33.69 and 154 U ml-1 min-1), and ß-1,3-glucanase (12.69 and 21.47 U ml-1 min-1) activities. Culture filtrates of B. subtilis and T. harzianum exhibited significant inhibition against mycelial growth of pathogen. The compounds present in the culture filtrates were identified with GC-MS as fatty acids, alkanes, phenols, benzene, pyran derivatives etc. The major non-volatile compounds in bioactive antifungal fraction were identified as derivatives of morpholine and piperdine for T. harzianum and B. subtilis, respectively. The findings propose a multivariate biocontrol mechanism against phytopathogen by production of hydrolytic enzymes, volatile and non-volatile compounds, together with development of an efficient next-generation formulation.

Approaches for the amelioration of adverse effects of drought stress on crop plants.

Climate change, water scarcity, population growth, and food shortage are some of the threatening challenges being faced in today's world. Among different types of stresses, drought stress presents a persistent challenge for global food production, however, its harshness and intensity are supposed to expand in the imminent future. The most striking effects of drought stress on plants are stunted growth, severe damage to photosynthetic apparatus, reduction in photosynthesis, reduction in seed germination, and nutrient uptake. To deal with the destructive effect of drought stress on plants, it is necessary to consider its effects, mechanisms of action, the agronomic and genetic basis for sustainable management. Therefore, there is an urgent need for sustainable solutions to cope up with the negative impact of drought stress. This review focuses on the detrimental effects of drought stress on plants' morphological, physiological, and biochemical characteristics and recommends suitable drought management techniques to reduce the severity of drought stress. We summarize the effect of drought stress on physiological and biochemical parameters (such as germination, photosynthesis, biomass, water status, and nutrient uptake) and yield. Overall, in this article, we have reviewed the role of different phytohormones, osmolytes, exogenous compounds, proteins, plant growth-promoting microbes (PGPM), omics approaches, and genome editing technologies like clustered regularly interspaced short palindromic repeats (CRISPR) and CRISPR-associated protein 9 (CRISPR-Cas9) in alleviating drought effects in plants. We also proposed that developing drought-tolerant plant varieties requires the combined use of biotechnological and agronomic approaches and cutting-edge genome editing (GE) tools.