Superimposition Model Research Articles

Identification of homologous GluN subunits variants accelerates GRIN variants stratification.

The clinical spectrum of GRIN-related neurodevelopmental disorders (GRD) results from gene- and variant-dependent primary alterations of the NMDA receptor, disturbing glutamatergic neurotransmission. Despite GRIN gene variants' functional annotations being dually critical for stratification and precision medicine design, genetically diagnosed pathogenic GRIN variants currently outnumber their relative functional annotations. Based on high-resolution crystal 3D models and topological domains conservation between GluN1, GluN2A, and GluN2B subunits of the NMDAR, we have generated GluN1-GluN2A-GluN2B subunits structural superimposition model to find equivalent positions between GluN subunits. We have developed a GRIN structural algorithm that predicts functional changes in the equivalent structural positions in other GluN subunits. GRIN structural algorithm was computationally evaluated to the full GRIN missense variants repertoire, consisting of 4,525 variants. The analysis of this structure-based model revealed an absolute predictive power for GluN1, GluN2A, and GluN2B subunits, both in terms of pathogenicity-association (benign vs. pathogenic variants) and functional impact (loss-of-function, benign, gain-of-function). Further, we validated this computational algorithm experimentally, using an in silico library of GluN2B-equivalent GluN2A artificial variants, designed from pathogenic GluN2B variants. Thus, the implementation of the GRIN structural algorithm allows to computationally predict the pathogenicity and functional annotations of GRIN variants, resulting in the duplication of pathogenic GRIN variants assignment, reduction by 30% of GRIN variants with uncertain significance, and increase by 70% of functionally annotated GRIN variants. Finally, GRIN structural algorithm has been implemented into GRIN variants Database (http://lmc.uab.es/grindb), providing a computational tool that accelerates GRIN missense variants stratification, contributing to clinical therapeutic decisions for this neurodevelopmental disorder.

Structure, stability, antioxidant activity, and controlled-release of selenium nanoparticles decorated with lichenan from Usnea longissima

Selenium nanoparticles (SeNPs) have attracted widespread attention, but the poor water dispersibility restricted their applications seriously. Herein, Usnea longissima lichenan decorated selenium nanoparticles (L-SeNPs) were constructed. The formation, morphology, particle size, stability, physicochemical characteristics, and stabilization mechanism of L-SeNPs were investigated via TEM, SEM, AFM, EDX, DLS, UV–Vis, FT-IR, XPS, and XRD. The results indicated that the L-SeNPs displayed orange-red, amorphous, zero-valent, and uniform spherical nanoparticles with an average diameter of 96 nm. Due to the formation of CO⋯Se bonds or the hydrogen bonding interaction (OH⋯Se) between SeNPs and lichenan, L-SeNPs exhibited better heating and storage stability, which kept stable for more than one month at 25 °C in an aqueous solution. The decoration of the SeNPs surface with lichenan endowed the L-SeNPs with superior antioxidant capability, and their free radicals scavenging ability exhibited in a dose-dependent manner. Furthermore, L-SeNPs showed excellent selenium controlled-release performance. In simulated gastric liquids, selenium release kinetics from L-SeNPs followed the Linear superimposition model, which was governed by the polymeric network retardation of macromolecular, while in simulated intestinal liquids, it was well fitted to the Korsmeyer-Peppas model and followed a Fickian mechanism controlled by diffusion.

Reservoir Architecture in Tide-Dominated Estuary: A Case Study of McMurray Formation Oil Sand Reservoir in the Athabasca Block, Canada

This paper presents a detailed description of the sedimentary characteristics and architecture model of the tidal-dominated estuary reservoir in the Lower Cretaceous McMurray formation. Based on a thorough study of the core data, 13 lithofacies were recognized. The lithofacies associations were divided into nine types of architecture elements, that is channel, salt marsh, fluvial point bar, tidal point bar, mud flat, mixed flat, sand flat, tidal bar and offshore. Through the combination of high resolution seismic data and well data, the architecture model was established. The boundary surfaces of each architecture elements are depicted and the logging characteristics is concluded. The cross-section is constructed to reveal the superimposition model of different architectural elements with the seismic profiles. The plane and vertical distribution of architectural elements are revealed and the sedimentary model is constructed. In the longitudinal section of estuary, the architecture elements is fluvial deposits (channel, fluvial point bar, and salt marsh), tidal flat (mud flat, mixed flat, and sand flat), tidal bar, tidal flat and offshore from land to sea. In the cross section, tidal bar, sand flat, mixed flat, mud flat, tidal point bar and salt marsh are distributed successively from the center to the sides. Tidal bars and sand flats are the best reservoirs in terms of physical properties. We focus on the analysis of their architecture and summarize their stacking patterns. We propose tidal bars as compounds are lateral accretion. Tidal bar has high-angle continued lateral accretion, with a dip angle of 6–12°. Sand flat also has lateral-migrated characteristics, but their dip angle is 2–6° which is smaller than tidal bars. As a result, the dimension and stack of a single tidal bar and sand flat are quantified. The tidal bar was lateral stacking or vertical stacking with lateral-migrated or forward-migrated sand flat and existed vertical and lateral erosion-filling phenomenon. Tidal bars have width of 100–550 m and length of 800–2,400 m, and sand flats are 300–2,500 m long. Tidal bars and sand flats made up the best reservoirs. The study provides some insights for future research of estuarine sedimentary patterns and reservoir architecture.

A study of films based on starch and Na‐montmorillonite designed for prolonged release of oxytetracycline hydrochloride

AbstractFunctional starch‐based nanocomposite films containing Na‐montmorillonite (MMT) and oxytetracycline hydrochloride (OTC) are prepared by the casting method; their structure and transport properties are analyzed. The results of X‐ray difraction and fourier transform infrared spectroscopy measurements show that MMT and OTC participates in the formation of a hydrogen bond network in the starch matrix, leading to a decrease in the film crystallinity degree. The MMT incorporation in the nanocomposites lowers their swelling degree. It is established, that the OTC release from the pure starch film is controlled by the Fickian diffusion mechanism. The MMT particles act as containers capable of holding OTC, as well as crystallite obstacles, limiting the OTC movement within the starch matrix structure. An increase in the MMT concentration from 1 to 5 wt% (based on dry starch) in the films leads to prolonged OTC release. The data on the OTC release from the films with a 3% and 5% MMT content best fits the linear superimposition model. The MMT and OTC have opposite effects on the tensile strength of the starch films.

Numerical Analysis of Wind Wake Superposition and Boundary Layer Interaction

Understanding the wake impacts to a wind farm is critical for layout planning and turbine design. Wind Wake Models estimates wake development through a single turbine which is then aggregated with a wake variety of methods to calculate the combined wake profile for a wind farm. This study considered downstream wake interactions, and the energy content in the wake profile as the wake developed for three rows and five downstream turbines. This study also looks at the influence of different atmospheric stratifications to wind farm wake superposition. Our findings for the wake and boundary superimposition model determine that the streamwise velocity component range from 8.8 to 9.0 m s-1 (98 to 100 %) for the stable ABL ranges and 8.92 to 9.0 m s-1 (99 to 100 %) for the unstable ABL ranges. This study further determines that the minimum streamwise velocity for the stable and unstable ABL are 8.97 and 8.96 m s-1, and the mean normalized velocity deficit for the stable and unstable ABL are 0.972 and 0.975. The wake deficit for the superimposition of a coupled wake boundary model in the stable case surpasses that of the unstable case due to lower turbulence.

Sharp indentation stress fields in fused silica: Finite element analysis and Yoffe analytic model

AbstractThe closed‐form Yoffe analytic model (1982), which superimposes two linear‐elastic stress fields, was developed as a first approximation to quantify the mechanical response of silicate glasses to sharp indentation. However, a detailed study with both experimental validation and numerical verification has yet to be published. This paper presents such a study, wherein experimental observation of crack systems in fused silica and numerical results from finite element analysis (FEA) are used to demonstrate the limitations of this analytic superimposition model. Specifically, analytic stress fields deviate from FEA numerical results and are inconsistent with several commonly observed crack systems. In contrast, FEA generated stress fields are entirely consistent with experimentally observed crack systems. Upon further investigation, it was found that the analytic model, with one tunable parameter, could not be adjusted to correlate with FEA and experimental evidence.

Suitability of β-lactoglobulin micro- and nanostructures for loading and release of bioactive compounds

β-lactoglobulin (β-Lg) has the ability to form three-dimensional networks when heated above denaturation temperature (ca. 76 °C), since it undergoes conformational changes followed by subsequent protein-protein interactions, which allows designing stable micro- and nanostructures with affinity to bind to a wide range of molecules. In this sense, β-Lg micro (with particle size from 200 to 300 nm) and nano (with particle size ≤ 100 nm) structures were developed as a delivery system for the controlled release of hydrophilic and hydrophobic model compounds. Several concentrations of bioactive compounds were incorporated into β-Lg micro- and nanostructures and their association efficiency (AE) and loading capacity (LC) were determined. β-Lg structures were characterized in terms of structural properties, morphology, binding mechanisms, conformational changes and secondary structure. The impact of several conditions (e.g., pH, thermal processing, ionic strength and storage temperature) on the stability of β-Lg structures was also investigated. The release profile of bioactive compounds from β-Lg structures was determined in vitro using two food simulants with different hydrophobicities under different temperature conditions (at 4 °C and 25 °C). Data recorded showed that β-Lg nanostructures had the highest AE and LC comparing with β-Lg microstructures, for both bioactive compounds tested. β-Lg micro- and nanostructures with or without association of bioactive compounds showed to be stable under acidic (pH 2 to 3), neutral (pH 6) or alkaline (pH 10) conditions, thermal treatments up to 70 °C and during storage for 50 and 90 days at 25 °C and 4 °C, maintaining their particle size, PDI and surface charge (p > 0.05). The release kinetics of bioactive compounds from micro- and nanostructures fitted well the Linear Superimposition Model, being the relaxation the main release mechanism. Both compounds showed an initial burst effect followed by a slow release. All these findings provide new insights on which conditions the β-Lg micro- and nanostructures are more stable, and therefore more suitable to act as potential delivery systems for hydrophilic and hydrophobic bioactive compounds.

Behaviour of steel tube reinforced-concrete short bridge columns under cyclic loading

The results of an experimental study focused on the cyclic shear behaviour of steel tube reinforced-concrete (STRC) short bridge columns are presented. Seven STRC column specimens were tested under constant axial load and cyclic-reversed lateral displacement to investigate the effects of the axial load ratio, volumetric stirrup ratio, longitudinal steel ratio, sectional steel tube ratio and shear span ratio. An additional reinforced-concrete (RC) short column was also tested to evaluate the effectiveness of the steel tube at enhancing the column behaviour. Damage progression and failure modes of the specimens are described, along with a detailed discussion on their seismic indexes with regard to shear strength, ductility, stiffness degradation and energy dissipation. The test results demonstrated improved seismic resistance and mitigated damage extent for the STRC specimens relative to the RC counterpart. It was also found that the STRC short bridge columns with rational structural configurations possessed satisfactory deformability, ductility and energy dissipation capacity and can thus be utilised in regions of moderate to high seismicity. Based on the test results, a simplified superimposition model and the corresponding expressions are developed for shear strength prediction of STRC short bridge columns.

GPU-Accelerated Massively Parallel Computation of Electromagnetic Scattering of a Time-Evolving Oceanic Surface Model I: Time-Evolving Oceanic Surface Generation

The development of a time-evolving oceanic surface model (TOSM) is important for the accuracy of determining electromagnetic scattering properties from the sea surface in oceanic remote sensing, target detection, and synthetic aperture radar imagery at arbitrary incident angles, especially small grazing angles. The double superimposition model (DSM) is a well-known approach for TOSM, which is composed of large-scale gravity waves and small-scale capillary ripples superimposed on them. However, due to the real-time dynamic complexity and dimensionality of the TOSM, the traditional DSM algorithm may be very time consuming and hardly meet the real-time requirements. In this paper, the feasibility of using graphics processing units (GPUs) with diverse compute unified device architecture optimization techniques to increase the speed of the generation of the TOSM is investigated. The entirely GPU-based TOSM implemented in this study includes the most effective use of temporary arrays, fast-math compiler options, shared memory, more L1 cache use than shared memory, and page-locked host memory. With respect to single-threaded C programs running on Intel(R) Core(TM) i7-2600K CPU, optimization on the GPU-based generated TOSM can achieve a speedup of $791 \times $ by using a single NVIDIA Tesla K80 GPU model. This new GPU-based TOSM implemented shows great potential for studying the scattering characteristics of electromagnetic backscattered echoes from dynamic sea surfacess.

Developing Customized Dental Miniscrew Surgical Template from Thermoplastic Polymer Material Using Image Superimposition, CAD System, and 3D Printing.

This study integrates cone-beam computed tomography (CBCT)/laser scan image superposition, computer-aided design (CAD), and 3D printing (3DP) to develop a technology for producing customized dental (orthodontic) miniscrew surgical templates using polymer material. Maxillary bone solid models with the bone and teeth reconstructed using CBCT images and teeth and mucosa outer profile acquired using laser scanning were superimposed to allow miniscrew visual insertion planning and permit surgical template fabrication. The customized surgical template CAD model was fabricated offset based on the teeth/mucosa/bracket contour profiles in the superimposition model and exported to duplicate the plastic template using the 3DP technique and polymer material. An anterior retraction and intrusion clinical test for the maxillary canines/incisors showed that two miniscrews were placed safely and did not produce inflammation or other discomfort symptoms one week after surgery. The fitness between the mucosa and template indicated that the average gap sizes were found smaller than 0.5 mm and confirmed that the surgical template presented good holding power and well-fitting adaption. This study addressed integrating CBCT and laser scan image superposition; CAD and 3DP techniques can be applied to fabricate an accurate customized surgical template for dental orthodontic miniscrews.

Analysis and modelling of non-Fickian diffusion behaviour for antimicrobial agent in composite protein films

The migration mechanism of potassium sorbate release from Gelatin–NaCas and WPI–NaCas antimicrobial films to the food simulant system was investigated. The diffusion coefficients and migration types were determined, which contributed to the creation of a highly nonlinear model for hydrophilic composite films. It was observed that non-Fickian diffusion represented the diffusion process in the film–food simulant system, which was dependent upon matrix relaxation kinetics. The negative exponential regression model was found to excellently describe both the diffusion behaviour of potassium sorbate and the swelling phenomenon of matrix. In addition, it is advantageous in regard to the diffusion range and the sustained release compared to the well-known power law model. The improved linear superimposition model related to Brownian motion-swelling relaxation combined Fick’s second law with a first-order kinetic type equation that could satisfactorily explain the relaxation behaviour to a varying degree in the diffusion of hydrophilic films quantitatively.

Encapsulation and controlled release of bioactive compounds in lactoferrin-glycomacropeptide nanohydrogels: Curcumin and caffeine as model compounds

Curcumin and caffeine (used as lipophilic and hydrophilic model compounds, respectively) were successfully encapsulated in lactoferrin-glycomacropeptide (Lf-GMP) nanohydrogels by thermal gelation showing high encapsulation efficiencies (>90%). FTIR spectroscopy confirmed the encapsulation of bioactive compounds in Lf-GMP nanohydrogels and revealed that according to the encapsulated compound different interactions occur with the nanohydrogel matrix. The successful encapsulation of bioactive compounds in Lf-GMP nanohydrogels was also confirmed by fluorescence measurements and confocal laser scanning microscopy. TEM images showed that loaded nanohydrogels maintain their spherical shape with sizes of 112 and 126 nm for curcumin and caffeine encapsulated in Lf-GMP nanohydrogels, respectively; in both cases a polydispersity of 0.2 was obtained.The release mechanisms of bioactive compounds through Lf-GMP nanohydrogels were evaluated at pH 2 and pH 7, by fitting the Linear Superimposition Model to the experimental data. The bioactive compounds release was found to be pH-dependent: at pH 2, relaxation is the governing phenomenon for curcumin and caffeine compounds and at pH 7 Fick's diffusion is the main mechanism of caffeine release while curcumin was not released through Lf-GMP nanohydrogels.

Encapsulation of resveratrol into Ca-alginate submicron particles

Resveratrol-loaded alginate submicron particles were prepared by emulsification followed by external gelation. Scanning electron microscopy analysis of the air-dried and freeze-dried submicron particles demonstrated their spherical shape, from 100nm to 600nm in size. The encapsulation efficiency and loading for resveratrol were 24.5% (±1.6%) and 0.3% (±0.05%), respectively. The interactions between the encapsulated resveratrol and alginate were characterised by Fourier transform infrared spectroscopy and differential scanning calorimetry. The release from the alginate submicron particles was successfully described by the linear superimposition model, which allowed concluding that resveratrol transport is governed by Fick’s diffusion. The alginate submicron particles were prepared from materials that are considered as generally recognized as safe, and thus have good potential for use as a resveratrol delivery system in food products.

Hollow chitosan/alginate nanocapsules for bioactive compound delivery

This work aimed at the development of biodegradable nanocapsules as carriers of two bioactive compounds, 5-aminosalycilic acid and glycomacropeptide. Nanocapsules were produced through layer-by-layer (LbL) deposition of chitosan (CH) and alginate (ALG) layers on polystyrene nanoparticles. The bioactive compounds were incorporated on the third layer of the nanocapsules being its encapsulation efficiency and release behaviour evaluated.The LbL deposition process, stability, morphology and size of the multilayer nanocapsules were monitored by means of zeta potential and transmission electron microscopy (TEM). The bioactive compounds release from the CH/ALG nanocapsules was successfully described by a mathematical model (linear superimposition model – LSM), which allowed concluding that bioactive compounds release is due to both Brownian motion and the polymer relaxation of the CH/ALG layers.Final results demonstrated that the synthesized LbL hollow nanocapsules presented spherical morphology and a good capacity to encapsulate different bioactive compounds, being the best results obtained for the system containing 5-aminosalycilic acid (with an encapsulation efficiency of approximately 70%).CH/ALG multilayer nanocapsules could be a promising carrier of bioactive compounds for applications in food and pharmaceutical industries.

Physical and mass transfer properties of electrospun ɛ-polycaprolactone nanofiber membranes

Determination of material properties and functions is a crucial step toward optimization of fabrication methods as well as the development of electrospun nanofibers for use in, e.g. food engineering applications. This work focused in evaluating physical and mass transfer properties of simple poly ɛ-caprolactone nanofibers (PCL membrane), and poly ɛ-caprolactone nanofibers with encapsulated trypsin (E-PCL membrane), in view of their future use in a catalytic filter reactor.PCL membranes registered high hydrophobicity values, while E-PCL membranes revealed stronger mechanical properties and an increase of mass due to water incorporation. A decrease of average pore size in the range of 30–40% was observed for E-PCL membranes and an average pore diameter of 1/3 of the size was registered when compared to the PCL membrane; this difference was shown to be significant enough to influence the transport of larger molecules (e.g. bovine serum albumin).Release experiments of active compounds (lysozyme, bovine serum albumin and lactoferrin) were successfully described by a model which accounts for both Fick and case II transport – the linear superimposition model. Results show that the transport mechanism is influenced by the type of active compound and by membranes’ physical properties.

Simulation Experimental Study on Aeolotropism Affects the Recovery of Low Permeable Sub Layer Reservoir

In order to reveal the impact of reservoir heterogeneity on its recovery and by taking the interlayer heterogeneous and inner layer sand superimposition model (two forms of complexity situation) into account, water flooding experiments have been conducted on parallel connected rock cores, which are selected and artificially casted cores with different permeability, at different injection rates. Experimental results suggested that water displacement recovery is kept decreasing with the increasing of interlayer heterogeneity. when the interlayer permeability ratio (ratio of high permeability versus low permeability) is at about 6.5 and water displacement rate is set at 0.5ml/min, 1ml/min, 1.5ml/min, 2ml/min, respectively, the water flooding experiments indicated that the low permeability recovery increased significantly and low permeability layer became main producer with the increasing of water displacement rate, on the opposite, the high permeability recovery showed no little big change. Laboratory experiments on the model of layer sand body superimposition revealed that the recovery rate of FTRLPTPL model is about 5%~10% higher than that of FTPLPTRL model.(FTRLPTPL is briefed from that flooding from the thick and rich in oil layer and produced from the thin and poor in oil layer. FTPLPTRL is briefed from that flooding from the thin and poor in oil layer and produced from the thick and rich in oil layer.) Analysis on the experiments in different reservoir inner situation told us that recovery enhancement of low permeability layer can play a significant role in increasing the overall recovery rate.

Molecular recognition of CYP26A1 binding pockets and structure–activity relationship studies for design of potent and selective retinoic acid metabolism blocking agents

All-trans-retinoic acid (ATRA), the biologically most active metabolite of vitamin A, plays a major role in the regulation of cellular differentiation and proliferation, and it is also an important pharmacological agent particularly used in the treatment of cancer, skin, neurodegenerative and autoimmune diseases. However, ATRA is very easy to be metabolized into 4-hydroxyl-RA in vivo by CYP26A1, an inducible cytochrome P450 enzyme, eventually into more polar metabolites. Therefore, it is vital to develop specific retinoic acid metabolism blocking agents (RAMBAs) to inhibit the metabolic enzyme CYP26A1 in the treatment of relevant diseases aforementioned.In this study, CYP26A1 and its interactions with retinoic acid-competitive metabolism blocking agents were investigated by a combined ligand- and structure-based approach. First, since the crystal structure of CYP26A1 protein has not been determined, we constructed the 3D structure of CYP26A1 using homology modeling. In order to achieve a deeper insight into the mode of action of RAMBAs in the active site, the molecular superimposition model and the common feature pharmacophore model were constructed, and molecular docking was performed. The molecular superimposition model is composed of three features: the main chain groups, side chain groups, and azole groups. The common feature pharmacophore model consists of five chemical features: four hydrophobic groups and one hydrogen acceptor (HHHHA). The results of molecular docking show that the characteristic groups of RAMBAs were mapped into three different active pockets, respectively.A structure–activity relationship (SAR) was obtained by a combination of the molecular superimposition and docking results with the pharmacophore model. This study gives more insight into the interaction model inside the CYP26A1 active site and provides guidance for the design of more potent and possibly more selective RAMBAs.

Chitosan/fucoidan multilayer nanocapsules as a vehicle for controlled release of bioactive compounds

Hollow multilayer nanocapsules were successfully prepared through layer-by-layer assembly of two bioactive polysaccharides, chitosan and fucoidan. The stepwise adsorption of 10 chitosan/fucoidan layers and the consequent formation of a multilayer film on polystyrene nanoparticles (used as templates) were followed through ζ-potential measurement and the removal of the polystyrene core was confirmed by FTIR analysis. The chitosan/fucoidan nanocapsules morphology and size were evaluated by SEM and TEM, which showed that after the core removal, the nanocapsules maintained their spherical shape and a decrease of size occurred. A cationic bioactive compound, poly-L-lysine (PLL), was chosen to evaluate the loading and release behaviour of the nanocapsules. The chitosan/fucoidan nanocapsules showed a good capacity for the encapsulation and loading of PLL, which shows to be influenced by the initial PLL concentration and the method of encapsulation used. The results of fitting the linear superimposition model to the experimental data of PLL release suggest an anomalous behaviour, with one main polymer relaxation. The PLL release was found to be pH-dependent: at pH 2 relaxation is the governing phenomenon and at pH 7 Fick's diffusion is the main mechanism of PLL release.Chitosan/fucoidan nanocapsules is a promising delivery system for water soluble bioactive compounds, such as PLL, showing a great potential of application in food and pharmaceutical industries

Transport mechanism of macromolecules on hydrophilic bio-polymeric matrices – Diffusion of protein-based compounds from chitosan films

The transport mechanism of protein-based bioactive compounds (a peptide fraction from whey protein concentrate, glycomacropeptide and lactoferrin), from chitosan films to liquid medium, was studied. Mathematical models were used to discuss the transport mechanism. Data from release experiments was successfully described by a model which accounts for both Fick and Case II transport – the linear superimposition model. Results show that the mechanism of transport and the effect of temperature and peptide type could be related with physical properties of chitosan films where the tested bioactive compounds were incorporated. The approach presented here allows interpretation of the phenomena involved in mass transport in the systems studied and, once extended to other systems, may contribute to an understanding of transport in hydrophilic bio-polymeric matrices.

Predicting the catalytic sites of isopenicillin N synthase (IPNS) related non-haem iron-dependent oxygenases and oxidases (NHIDOX) through a structural superimposition and molecular docking approach

Isopenicillin N synthase (IPNS) related Non-haem iron-dependent oxygenases and oxidases (NHIDOX) demonstrated a striking structural conservativeness, even with low protein sequence homology. It is evident that these enzymes have an architecturally similar catalytic centre with active ligands lining the reactive pocket. Deacetoxycephalosporin C synthase (DAOCS), isopenicillin N synthase (IPNS), deacetylcephalosporin C synthase (DACS), clavaminate synthase 1 and 2 (CAS1 and 2) are important bacterial enzymes that catalyze the formation of β-lactam antibiotics belonging to this enzyme family. Most plant enzyme members within this subfamily namely flavonol synthase (FLS), leucoanthocyanidin dioxygenase (LDOX), anthocyanidin synthase (ANS), 1-aminocyclopropane-1-carboxylic acid oxidase (ACCO), gibberellin 20-oxidase (G 20 O), desacetoxyvindoline-4-hydroxylase (D4H), flavanone 3β-hydroxylase (F3H), and hyoscyamine 6β-hydroxylase (H6H) are involved in catalyzing the biosyntheses of plant secondary metabolites. With the advancement of protein structural analysis software, it is possible to predict the catalytic sites of protein that shared a structural resemblance. By exploiting the superimposition model of DAOCS-IPNS, DAOCS-IPNS-CAS, G 20 O-LDOX, FLS-LDOX, ACCO-LDOX, D4H-LDOX, F3H-LDOX and H6H-LDOX model; a computational protocol for predicting the catalytic sites of proteins is now made available. This study shows that without the crystallized or nuclear magnetic resonance (NMR) structures of most NHIDOX enzyme, the plausible catalytic sites of protein can be forecasted using this structural bioinformatics approach. Keywords: Enzyme, catalytic sites, isopenicillin N synthase, ligands