Asymmetry in enzymatically driven nanomotor design, both structural and functional, is widely considered essential for propulsion. However, the interplay between particle geometry, enzyme distribution, and catalytic loading remains poorly defined, largely due to limited control over enzyme positioning that hinders quantitative analysis. Using DNA origami nanorods, we achieve precise spatial placement of urease enzymes with independently tunable coverage and asymmetry. Single-particle tracking reveals that motility arises not solely from enzyme number or spatial arrangement but from a balance between catalytic loading and geometric anisotropy. Unexpectedly, maximal propulsion occurs at ∼25% urease end-coverage, significantly below the conventional 50% end-coverage, where half of the available binding positions on one structural half of the origami are occupied. Boundary Element Method simulations incorporating identical spatial parameters reproduce these findings, confirming that programmable enzyme patterning dictates diffusiophoretic propulsion. These results provide a quantitative framework linking topology, catalytic activity, and motion, revealing that optimal motility does not coincide with maximal asymmetry and advancing the rational design of enzyme-powered DNA nanomotors.

Morus nigra has been used in folk medicine and as food since ancient times. In this study, the cytotoxic, antioxidant, urease enzyme, and enzymatic browning inhibitory effects of the fruits and pruning by-product leaves were investigated, and their potential as food additives was evaluated. LC-MS/MS analysis showed that quinic acid (48.904mg/g extract) was present in the highest amount in the fruit, while isoquercitrin (20.38mg/g extract) was present in the highest amount in the leaves. According to the MTT method, the leaf ethyl acetate fraction (LEF) showed the highest cytotoxic effect against Hep-3B cells at 400µg/mL with 48.20% cell viability. The antioxidant capacity of LEF is approximately three times that of Trolox and half that of gallic acid. LEF inhibited urease with IC50: 23.42±2.02µg/mL and tyrosinase with IC50: 22.88±1.02µg/mL. With its potent biological effects, M. nigra could be a promising resource for the food industry.

An ever-increasing number of ailments are being treated using Hypericum L. species, which are gaining both popular and scientific relevance. This study set out to thoroughly examine the chemical and biological aspects of ethanol extracts from the roots and aerial parts of the Hypericum empetrifolium subsp. empetrifolium Willd., Hypericum triquetrifolium Turra, and Hypericum pruinatum Boiss. Et. Honey species. Thus, it is aimed to shed light on the uses of Hypericum species among the public by revealing both their chemical and biological profiles. Species-specific phenolic content of the samples was determined by LC-MS/MS. In addition, antioxidant, anticholinesterase, urease, tyrosinase, elastase, collagenase, and angiotensin I-converting enzyme (ACE) inhibition activities of the extracts and some major components (chlorogenic acid, hesperidin, hyperoside, quercitrin, quercetin, pseudohypericin, hypericin) specific to Hypericum species were determined. LC-MS/MS results showed that some samples were rich in hyperoside (49365.6µg analyte/g extract), hesperidin (10077.8), chlorogenic acid (15027.8), luteolin-7-glycoside (1629.6), quercitrin (6979.7), pseudohypericin (998.8), and hypericin (386.5). The samples were found to have a high potential in CUPRAC, DPPH, and ABTS antioxidant methods. High enzyme activity was seen in particular for acetylcholinesterase (AChE) (inhibition%: 54.00±0.97) H. pruinatum root ethanol extract, for butyrylcholinesterase (BChE) (inhibition%: 73.33±1.49) of H. triquetrifolium aerial part ethanol extract, for urease (inhibition%: 49.20±1.27) of H. empetrifolium subsp. empetrifolium aerial part ethanol extract, for tyrosinase (inhibition%: 55.40±0.52) of H. pruinatum root ethanol extract, and elastase (inhibition%: 36.84±0.45) of H. pruinatum aerial part ethanol extract. The enzyme inhibitory potentials of hesperidin (urease inhibition%: 54.32±1.35, tyrosinase: 73.87±2.06, elastase: 82.23±1.41, collagenase: 67.37±0.73, and ACE: 80.74±0.85) and quercetin (AChE inhibition%: 57.82±1.21, BChE: 92.82±1.84, urease: 73.17±1.79, tyrosinase: 65.25±1.73, elastase: 98.04±2.28, and ACE: 86.74±0.85), principal constituents of Hypericum species, were shown to be significantly high on the basis of both in vitro and in silico analyses. The in vitro and in silico test findings of Hypericum species and their principal components indicate that they are promising sources of natural agents, suggesting their potential application in the food and pharmaceutical industries.

Organic amendments as a tool to restore soil microbial diversity after wildfires in native Mediterranean forests.

Microbial-Induced Calcite Precipitation (MICP) is an effective bioremediation method for heavy metals, which often co-exist with organic pollutants in soils. Organic pollutants such as hydrocarbons inhibit soil urea hydrolysis critical in MICP whilst its feasibility in such enviroments is poorly understood. This study presents an investigation on the potential of biostimulation and bioaugmentation of MICP in soils polluted by polycyclic aromatic hydrocarbons (PAH) and their effect on ureolyisis at cell and enzyme level. Biostimulation of urea hydrolysis by soil autochthonous ureolytic bacteria was not detected over 62 days. Flow cytometry revealed Sproposarcina pasteurii at initial OD600 = 0.01 was able to grow in soil water extracts of increasing hydrocarbon concentration (TOC = 0.035-35 mg L-1), showing no negative effects on cell membrane stability. Urease activity assays in soil water extracts inoculated with S. pasteurii (OD600 = 0.01 and 1) and soybean Glycine Max urease enzyme (1 and 100 g L-1) indicated hydrocarbons negative effect on cell and enzyme urease activity was dependant on hydrocarbon and cell/enzyme concentrations, indicating the mechanism of inhibition was competitive. Glycine Max urease activity was unaffected at 100 g L-1 but at 1 g L-1 decreased with increasing hydrocarbon concentration up to 61%, whilst S. pasteurii urease activity (OD600 = 1) readily decreased at the lowest hydrocarbon concentration (TOC = 0.35 mg L-1) to an overall reduction of 31% at the highest TOC concentration. Bioaugmentation of S. pasteurii (OD600 = 1) inoculated in the soil matrix successfully hydrolysed urea within 24 h. These results evidence for the first time the ability of model MICP bacteria S. pasteurii to grow and maintain relevant metabolic ureolytic activity in soils significantly polluted by PAH.

The urease enzyme has an inevitable application in cereal crops, particularly in response to foliar urea application. A holistic and novel approach was employed in the present work with the aim to purify and characterize the wheat leaf urease. This will help in exploring and enhancing its activity in assimilation of foliar urea application and a move towards sustainability. Wheat urease was purified to electrophoretic homogeneity with a 41.98 fold purification and 36.3% recovery. The molecular weight of the native enzyme was found to be ~ 290kDa by Gel Filtration Chromatography (GFC), and a single band in Sodium Dodecyl Sulfate-Polyacrylamide Gel Electrophoresis (SDS-PAGE) of ~ 103kDa deduced its homotrimeric nature. The enzyme had a Km of 1.0 mM, Vmax of 63.25 units mL-1, turnover number of 30.26min-1, and a specificity constant of 504.33 M-1 sec-1. Further, the optimum pH was 7.5 with 40°C optimum temperature. The Ea of the purified urease was 61.36kJ mol-1, with the Ed as 104.3kJ mol-1. The half-life and D-value decreased with an increase in temperature owing to the rapid loss of its catalytic activity. The z-value was calculated as 44.6°C. The thermodynamic study revealed the interplay between ΔH, ΔG and ΔS during enzyme deactivation. Histidine was found to be present at the active site and Nickel enhanced the urease activity, whereas copper displayed an inhibitory effect. Hence, this study of wheat urease offers novel insights into an enzyme that has remained largely unexplored despite its inevitable importance in cereal crops. The measures for enhancing its activity in vivo can also be abstracted from this study.

Immobilized pigeon pea urease on chitosan-PEG biocomposite for concurrent urea sensing in milk and blood samples.

In recent years, soil salinity has posed a significant challenge to greenhouse vegetable cultivation in Iran. Nowadays, bioremediation is an innovative and up-and-coming method for soil salinity remediation; it offers several advantages including high efficiency, economic efficiency, environmental compatibility, sustainability, and improved biodiversity. Biological remediation strategies are based on the synergistic effects of biological agentssuch as halophyte PGP bacteria and environmentally friendly materials such as biopolymers to improve saline soil health. The aim of this study was to evaluate the encapsulation of halophyte PGP bacteria with chitosan, alginate, and starch biopolymers on soil chemical properties, soil enzyme activity, and their potential functions for purslane phytoremediation by simulation in Plexiglas columns in saline soil remediation. The treatments included a consortium of eight halophyte PGP bacteria (the same eight-strain halotolerant PGPR consortium was used consistently across all treatments), two types of microencapsulation, including Alginate + Starch + Chitosan and Starch + Chitosan in the biopolymer structure, compared to the conventional method using 1% H₂SO₄. The saline soil column leaching experiment was conducted on the dynamics of salt distribution, desalination efficiency, and leaching rate. The chemical properties and content of soil enzymes were examined before and after the experimental treatments. The results revealed that the biopolymer amendments reduced the content of Na+, CO32-, HCO3-, and Cl- and significantly (p < 0.01) elevated the content of Ca2+, Mg2+, and K+ compared to 1% H2SO4. The activities of urease, catalase, dehydrogenase, alkaline phosphatase, and amylase enzymes in soils treated with biopolymer improvers increased significantly ( ) compared to 1% H2SO4. Biopolymers enhance the adaptability of purslane and PGP bacteria in bioremediation by regulating soil enzymatic activity. However, the conventional 1% H2SO4 method stresses microbes and degrades soil health by lowering pH and depleting resources.

The study explores the kinetic behavior of urease immobilized on alumina membranes with three different pore diameters (20, 100, and 200 nm). The goal is to elucidate how pore size affects enzyme activity, substrate accessibility, and overall urea conversion efficiency. The study aims to influence of Membrane Pore Size on Immobilized Urease Biocatalytic Activity. Membranes with varying pore sizes were used as urease immobilization substrates to examine the effect of structural confinement on enzyme kinetics. The reduction in pore diameter led to uneven substrate distribution, which affected the local urea conversion rate and limited overall catalytic performance. A 50 U/mL urease solution prepared in 20 mM MES buffer (pH 6.0) was applied to each activated membrane and incubated at 25°C for 3 hours to allow covalent attachment via amide bond formation. The findings of this study provide insights into the optimal design of biocatalytic membranes for efficient urea removal in water purification systems and enzymatic reactors. Understanding the pore size effect aids in designing high-sensitivity, stable biocatalytic interfaces for such sensors. In bioprocesses involving urea as a reactant or byproduct, immobilized urease systems could be integrated into closed-loop reactors for continuous detoxification, minimizing waste accumulation and improving sustainability. These results provide valuable design principles for biocatalytic membranes in water purification and biosensor applications. Future work should focus on integrating multi-scale porous structures and exploring enzyme stabilization stabilization through nanostructured coatings.

Purpose: To assess the metronidazole-resistant Helicobacter pylori properties of licorice extract and new metronidazole derivatives from 2-thiouracil moiety using in vitro and in silico models. Methods: In vitro anti-Helicobacter pylori activity of licorice extract and new compounds 4a, 4b, and 7 were evaluated against clinical isolates of Helicobacter pylori using the disk diffusion method with concentrations of 8, 16, and 32 μg/disk for each sample, using metronidazole as the standard. The docking studies were carried out using Auto Dock 4.2 on Helicobacter pylori urease enzyme with protein data bank (PDB) ID code 1E9Z as Helicobacter pylori inhibitor. Results: All synthesized compounds and licorice extract demonstrated significantly greater inhibitory activity against metronidazole-resistant H. pylori compared to metronidazole alone (p &lt; 0.01 at 32 μg/disk). Compound 4a exhibited the highest potency, with a mean zone of inhibition of 28.5 ± 1.2 mm at 32 μg/disk, outperforming both metronidazole (12.3 ± 0.8 mm) and other derivatives. A synergistic combination of compound 4a and licorice extract resulted in a ~35 % increase in zone of inhibition compared to 4a alone. Docking studies confirmed that compound 4a had the strongest binding affinity to the urease active site (calculated binding energy: -9.8 kcal/mol), forming stable hydrogen bonds with key residues, which correlates with its superior efficacy. Conclusion: Compound 4a is promising lead compound with efficacy against resistant H. pylori. Furthermore, licorice extract acts as a potent synergistic agent, significantly enhancing the activity of 4a. Compound 4a-licorice combination represents a viable and novel therapeutic strategy to overcome metronidazole-resistant H. pylori infection and warrants further in vivo investigation.

Helicobacter pylori is a Gram-negative bacteria responsible for gastrointestinal disorders, including chronic gastritis and potentially life-threatening conditions like gastric cancer. To manage these adverse outcomes, inhibiting the urease enzyme emerges as a promising strategy. A concise set of cyclopentyl-bearing N-acylthioureas 4a-j was synthesized, characterized and assessed for their ability to inhibit urease enzyme. All the tested compounds exhibited urease inhibitory activities, displaying superior enzyme inhibition when compared to the standard, thiourea (IC50 values 23.00 ± 0.03 μM). 4a and 4b exhibited the highest inhibitory efficacy with IC50 values of 2.21 ± 0.62 and 3.92 ± 0.59 μM, respectively. Both compounds demonstrated ≈10- and ≈6-folds superior inhibition than standard inhibitor, respectively. Moreover, molecular docking investigations revealed crucial interactions between potent ligands and active site residues. Molecular dynamics simulations and ADME properties revealed ligand-protein stability and druglikeness behavior of potent leads paving the way for treatment for gastritis.

The present study investigated the phytochemical profiling, antioxidant, antimicrobial, hypoglycemic, and antiulcer activities of acetone, methanol, and petroleum ether extracts of aerial parts of Rumex hastatus. The antioxidant activity was examined through two techniques: the DPPH assay and the reducing power assay (RPA). The phytochemical constituents were studied by qualitative analysis (preliminary, GC-MS, HPLC) and quantitative analysis (spectrophotometry). The extracts were tested for hypoglycemic (anti-α-amylase) and antiulcer (anti-urease) activities through enzyme inhibition assays. To determine antimicrobial activity, a disk diffusion assay and a broth microdilution method were used. All the extracts were discovered to contain alkaloids, flavonoids, tannins, terpenoids, carbohydrates, and proteins. Saponins were only present in the methanol extract. HPLC analysis identified catechin, quercetin, gallic acid, and ascorbic acid in R. hastatus extracts. The findings revealed that the methanol extract exhibited the highest total flavonoid content (TFC) and total tannin content (TTC), and confirmed significant antioxidant activity in both DPPH and RPA assays. In addition, the methanol extract showed the greatest inhibition of both the enzymes α-amylase and urease as compared to the other extracts. All extracts showed potent antimicrobial activity against various tested microbes using both the disk diffusion method and the resazurin broth microdilution method.

Spatiotemporal gating in signal transduction and corresponding activation or inhibition of a biochemical pathway is the hallmark of biological functionality. Herein, through both experimental and computational approaches, we developed a synthetic system to mimic one of the key biological signaling events - local inhibition and distal (long-range) activation (LIDA). The basis of our system lies in the differential diffusivity of – (i) injected dormant activator or pro-activator (Pro-A, urea, fast to diffuse due to non-binding with nanoparticle (NP) in gel matrix) that converts to activator (A, ammonium bicarbonate) via an enzyme (urease) embedded in the hydrogel) and (ii) inhibitor (IN, adenosine triphosphate (ATP), diffusion restricted due to interaction with NP). Here A and IN act as the activator and inhibitor of a base-catalyzed proton transfer reaction in the gel matrix, respectively. The indispensability of ProA to A conversion during diffusion for efficient time-regulated LIDA effect has also been demonstrated. The ability to input spatial gating of pH and reaction activation can potentially be extrapolated to develop neuromorphic self-assembled systems with distal programmability.

Proteus mirabilis is a predominant cause of catheter associated urinary tract infection (CAUTI), and a key virulence factor is its urease enzyme which can increase urine pH and form urinary stones, causing catheter blockage and facilitating bacteremia. The only FDA approved urease inhibitor, acetohydroxamic acid (AHA), has side effects that limit its clinical use, necessitating new approaches to target urease activity. We previously discovered that common urinary tract colonizers modulate P. mirabilis urease activity via secreted small molecules. In this study, we conduct a metabolomics analysis of six modulatory bacterial species to reveal urease-dampening metabolites. Of 31 candidate metabolites, seven reproducibly decrease P. mirabilis urease activity. All seven metabolites dampen urease activity in other urease-positive bacterial species, suggesting conserved targets. Six of the metabolites act via mixed inhibition of the urease enzyme. One metabolite, D-imidazole lactate, exhibits a non-competitive mechanism of urease inhibition along with antimicrobial activity and repression of the urease operon in P. mirabilis. Metabolite combinations with AHA demonstrate synergistic activity and prevent catheter encrustation in an in vitro model for CAUTI. Prophylactic use of urease dampening metabolites with AHA could improve the efficacy of antimicrobial treatment against catheter biofilms.

Effects of some 7-hydroxy coumarin compounds on coagulation factor Xa, urease and antidiabetic enzymes.

Biochar amendment has been widely recognized for its potential to promote soil carbon sequestration and improve crop productivity; however, the microbial mechanisms underlying carbon sequestration at varying biochar application rates remain insufficiently understood. In this study, a field experiment was conducted in a typical fluvo-aquic soil region of the North China Plain under a maize–wheat rotation, with one-time biochar application at four levels: CK (0 t ha−1), B5 (5 t ha−1), B10 (10 t ha−1), and B20 (20 t ha−1). The effects of these treatments on soil physicochemical properties, organic carbon fractions, microbial community structure, and enzyme activities were systematically examined. The results showed that soil total nitrogen (TN) and pH increased consistently with higher biochar application rates, reaching maximum values under B20 treatment, where TN and pH rose by 35.56% and 7.00% relative to CK, respectively. In contrast, the contents of NH4+-N, available phosphorus (AP), and available potassium were mostly enhanced under B5 during the maize season, while in the wheat season, NH4+-N peaked under B10 and AP peaked under B5. Biochar addition significantly increased soil organic carbon fractions and the carbon pool management index (CMI). In the maize season, soil organic carbon (SOC), microbial biomass carbon (MBC), particulate organic carbon (POC), and CMI under B20 rose by 55.99%, 39.67%, 79.69% and 180.54% over CK, respectively, whereas dissolved organic carbon (DOC) peaked under B5. Throughout the wheat season, SOC, MBC, and POC contents under B20 were 53.70%, 64.31% and 147.81% higher than CK, while DOC peaked under B5 (+56.98%). Soil enzyme activities, including catalase, urease, invertase and alkaline phosphatase, were strongly stimulated by biochar, with B20 increasing their activities by 4.49–18.18%, 3.19–19.77%, 6.14–26.14% and 12.25–33.19%, respectively. Biochar also reshaped microbial community structure: the during maize season, it reduced the relative abundance of Glomeromycetes (65.31%) and Oligohymenophorea (51.64%) while enhancing Deltaproteobacteria (46.15%) and Gammaproteobacteria (29.03%); during wheat season; it enhanced Eurotiomycetes (85.77%) and Dothideomycetes (16.28%) but suppressed Deinococci (74.08%) and Alphaproteobacteria (4.39%). Pathway analysis further indicated that biochar amendments indirectly increased SOC fractions and CMI by simultaneously altering nutrient availability, regulating microbial community structure, and stimulating soil enzyme activities. Collectively, these findings highlight that the effects of biochar are dosage-specific: moderate rates (e.g., 5 t ha −1) are more suitable for the short-term improvement of soil fertility, while higher rates (e.g., 20 t ha−1) are more effective for long-term carbon sequestration; depending on the objective, biochar application can thus substantially modify soil physicochemical and biological processes to promote agroecosystem sustainability in the North China Plain.

Nitrogen management in wheat is becoming important to counteract the adverse effect of excess application of N on environment as well as on economics of the farmers. We examined the effect of different N recommendation approaches on available N fraction in the soil, urease activity at different growth stages of wheat and nutrient use efficiencies in South-West Haryana. Results showed that the available N content varied significantly during the different crop growth stages of wheat. The highest N content was reported in treatment where N was applied on the basis of STCR approach. However, the available N content in leaf color chart (LCC) based treatment was equivalent to RDN treatment at the harvest of the crop, showing 30% N fertilizer saving without sacrificing the grain yield. The trend of urease enzyme activity was followed the N availability. The activity of urease was found significantly maximum in the treatment where N was applied on the basis of STCR equation in all growth stages except at 20 and 40 days after sowing (DAS). Urease activity in LCC based treatment noticed almost equivalent as observed under RDN application after harvest of the wheat. The significantly highest amount of available P and K was recorded in the treatment where LCC guided one split of N was applied.

Nickel (Ni) is essential heavy metal (HMs), it is required for plant growth and metabolism in trace amount, but it becomes toxic threat for plants in higher concentration. Ni is indeed a transition element that mainly exists in +2 oxidation state (Ni²⁺) and occurs in various salt forms such as NiSO₄, NiCl₂, and Ni(II)-EDTA, which exhibiting different levels of toxicity. Nickel contamination in the environment originates from both natural and anthropogenic sources; however, industrial activities such as mining, smelting, and alloy production are the primary contributors. These processes have led to widespread nickel pollution, posing a significant global environmental threat due to the extensive use of nickel in industrial and consumer products. Ni is a part of metabolically important enzyme urease, but in excess leads to its toxicity. Excess Ni shows some visible symptoms like chlorosis, wilting and bleaching (after long exposure of excess Ni) and it checked plant growth, decreased photosynthesis, and altered enzyme activity, initially due to its competition with other elements (such as Fe) for uptake. In some research it is found that Ni initially accumulates in plant roots, also found in low concentration in plant stems and leaves. Understanding the impact of Ni on plant physiological and biochemical processes—especially its role in nutrient imbalance and oxidative stress—is crucial for developing strategies to mitigate its detrimental effects on plants, the environment, and agricultural productivity.

A nanoliter-scale fabrication method was applied to construct a colorimetric lateral flow strip for urea detection (Urea-CLFS). The device involves two main papers: a nitrocellulose membrane (NC-Mb) for urease enzyme immobilization and chromatography paper (CH-PP) containing a phenol red indicator. Urea-CLFS is a tool for detecting urea that is based on enzyme catalysis and the change in color of phenol red when urea is present. The Urea-CLFS fabrication was made possible by the minimal amount of nanoliters used in reagent consumption. The use of small arrays of phenol red dots provides a higher response result compared to single dots applied on CH-PP. To find the most effective design, it analyzed how urease was aligned on NC-Mb horizontally and vertically. According to our findings, the vertical alignment of the urease enzyme on NC-Mb leads to a prolonged reaction time, which leads to higher product production. The optimization process included optimizing various parameters, including the layer number of phenol red on CH-PP, phenol red concentration, urease concentration, reaction time, and sample volume. Under optimal conditions, the Urea-CLFS provided a linear range of 0.25–8.0 mmol L−1 with an LOD of 0.34 mmol L−1, which is sufficient for human health diagnostics. The accuracy of the Urea-CLFS was demonstrated by the recovery of the human urine sample between 95 ± 3% and 103 ± 3% (n = 3).

A new electrophilewas synthesized and merged with 1,2,4-triazoleand piperidine to avail the aimed library of compounds, 10ai‑v and 10bi‑v. Various 4-(substituted)­benzenesulfonyl chlorides(1i‑v) were treated withethyl piperidin-4-carboxylate (2a) and ethyl piperidin-3-carboxylate(2b) to acquire 3ai‑v and 3bi‑v estersbearing a sulfamoyl moiety. These esters were converted to different1,2,4-triazoles 6ai‑v and 6bi‑v through the formationof carbohydrazides and thiosemicarbazides as intermediates. A newelectrophile, compound 9, was synthesized by reactionof bromoacetyl bromide (7) with an aromatic amine (8) under basic conditions. This electrophile was treated with 6ai‑v and 6bi‑v to avail the aimed library of compounds, 10ai‑v and 10bi‑v. The structural confirmation ofall of the synthesized compounds was performed through 1D NMR data.The whole library of synthesized compounds was evaluated for theirpharmacological potential against acetylcholinesterase (AChE), butyrylcholinesterase(BChE), alpha glucosidase, and urease enzymes. Compound 10aiii showed better % inhibition (63.37 ±1.25) against the AChE enzyme, while 10bi showed better % inhibition (72.38 ± 1.21) against theBChE enzyme as compared to the reference standards, Eserine and Pyridostigmine. 10bv showed best activity againstthe alpha-glucosidase enzyme with 64.7 ± 1.84% inhibition andthe best activity against the urease enzyme was presented by compound 10biii with the present inhibitionpotential of 49.3 ± 1.5. The best biofilm inhibition activitywas shown by compound 10bii witha % inhibition of 84.03141361 against bacterium, Escherichiacoli. Molecular docking was performed to check theactive sites of enzymes giving different values of binding affinity.The physicochemical properties and bioactivity values of synthesizedcompounds rendered them as active drugs. DFT was performed to studythe electronic characteristics including molecular electrostatic potential(MEP), structural optimization, and HOMO–LUMO energy gap toevaluate reactivity or stability of the synthesized compounds. Furthermore,full insight evaluation may lead us to find the best antienzymaticdrug candidates in the future.