Alternative Derivatives Research Articles

Modifying the Glycocalyx of Melanoma Cells via Metabolic Glycoengineering Using N-Acetyl-d-glucosamine Analogues

Tumor cells are decorated with aberrant glycan structures on cell surfaces. It is well known that the glycocalyx serves as a main cellular regulator, although its role in cancer is still not completely understood. Over recent decades, several non-natural monosaccharides carrying clickable groups have been introduced in melanoma cells. This technique, called Metabolic Glycoengineering (MGE), opens up the possibility of altering the cell’s glycocalyx via click chemistry using a two-step approach. This study expands the field of MGE by showing the successful metabolic incorporation of novel alternative artificial glucosamine derivatives. The latter were either deoxygenated or blocked by methyl ether in position 4 to generate deficient glycosylation patterns, while being extended by an alkyne to enable click chemistry as a one-step approach. As a result, we observed a reduced proliferation rate of melanoma cells. Furthermore, using a lectin array, the decrease in high mannose epitopes was observed. In summary, the successful use of alternative artificial glucosamine derivatives enabled a significant alteration in the glycocalyx, consequently influencing cell behavior.

Comparative in silico and in vitro evaluation of possible toxic effects of bisphenol derivatives in HepG2 cells.

Bisphenols are widely used in the production of polycarbonate plastics and resin coatings. Bisphenol A (BPA) is suggested to cause a wide range of unwanted effects and "low dose toxicity". With the search for alternative substances to BPA, the use of other bisphenol derivatives namely bisphenol F (BPF) and bisphenol S (BPS) has increased. In the current study, we aimed to evaluate the in silico predicted inhibitory concentration 50s (pIC50s) of bisphenol derivatives on immune and apoptotic markers and DNA damage on HepG2 cells. Moreover, apoptotic, genotoxic and immunotoxic effects of BPA, BPF and BPS were determined comparatively. Effects of bisphenols on apoptosis were evaluated by detecting different caspase activities. The genotoxic effects of bisphenols were evaluated by measuring the levels of 8-hydroxy-2'-deoxyguanosine (8-OHdG) and 8-oxoguanine glycosylase (OGG1). To determine the immunotoxic effect of bisphenol derivatives, the levels of interleukin 4 (IL-4) and interleukin 10 (IL-10), transforming growth factor beta (TGF-β) and tumor necrosis factor-alpha (TNF-α), which are known to be expressed by HepG2 cells, were measured. Results: In silico data indicate that all of the bisphenols may cause alterations in immune and apoptotic markers as well as DNA damage at low doses. İn vitro data revealed that all bisphenol derivatives could affect immune markers at inhibitory concentration 30s (IC30s). In addition, BPF and BPS may also have apoptotic immunotoxic effects. Both in silico and in vivo research are needed further to examine the toxic effects of alternative bisphenol derivatives.

A novel adaptive PID controller with new seesaw algorithms using alternative derivatives

ABSTRACT The PID controller is present in at least 90% of industrial applications due to its simplicity and robustness to control linear and non-linear systems. Its main drawbacks include difficulty in achieving proper gains tuning for complex systems and lack of adaptability attributed to its fixed gains when system dynamics change. Despite the emergence of promising controllers like Neural Networks, Fuzzy Logic, Sliding Modes, or Genetic Algorithms, diverse research efforts focus on using these to improve the PID rather than replacing it, aiming for either ideal fixed gains or adaptive gains. Nevertheless, while some require system models, training data, rules establishment, extensive iterations, and demanding computational resources, the PID and the novel APID controller do not. The new seesaw algorithms propose alternative behaviours based on the current error and its derivative, which are dynamic parameters that change over time. These behaviours can be inserted into the PID to imbue it with adaptive characteristics, achieving adaptive PID ( SeesawAPID ) controllers with faster signal rise and stabilization times, reduction of the maximum peak, and less error accumulation compared to conventional PID .

Histological validation of in-vivo larvicidal efficacy of marine Streptomyces sp. RD06 secondary metabolites against filariasis causing Culex quinquefasciatus and statistical media optimization for larvicidal derivatives production

Mosquito-borne disease pandemics, such as the Zika virus and chikungunya, have escalated cognizance of how critical it is to implement proficient mosquito vector control measures. The prevention of Culicidae is becoming more difficult these days because of the expeditious imminence of synthetic pesticide resistance and the universal expansion of tremendously invasive mosquito vectors. The present study highlights the insecticidal and larvicidal efficacy of the prospective novel actinobacterium derived from the marine Streptomyces sp. RD06 secondary metabolites against Culex quinquefasciatus mosquito. The pupicidal activity of Streptomyces sp. RD06 showed LC50=199.22 ± 11.54 and LC90= 591.84 ± 55.41 against the pupa. The purified bioactive metabolites 1, 2-Benzenedicarboxylic acid, diheptyl ester from Streptomyces sp. RD06 exhibited an LC50 value of 154.13 ± 10.50 and an LC90 value of 642.84 ± 74.61 tested against Cx. quinquefasciatus larvae. The Streptomyces sp. RD06 secondary metabolites exhibited 100 % non-hatchability at 62.5 ppm, and 82 % of hatchability was observed at 250 ppm. In addition, media optimization showed that the highest biomass production was attained at a temperature of 41.44 °C, pH 9.23, nitrogen source 11.43 mg/ml, and carbon source 150 mg/ml. Compared to control larvae, the histology and confocal microscopy results showed destruction to the anal gill, lumen content, and epithelial layer residues in the treated larvae. Utilizing an eco-friendly method, these alternative inventive insecticidal derivatives from Streptomyces sp. RD06 eradicates Culex quinquefasciatus. This study highlights the promising potential of these Streptomyces sp. RD06 secondary metabolites to develop affordable and efficacious mosquito larvicides to replace synthetic insecticides in the future.

A mathematical model based on ABC fractional order for TB transmission with treatment interruptions in case of Bule Hora town, Ethiopia

In this study, we introduce a novel fractional-order model enriched with the Atangana–Baleanu–Caputo derivative to explore the dynamics of TB transmission in developing nations, where tuberculosis (TB) remains a pressing public health concern requiring urgent attention. We outline the methodology employed, emphasizing key aspects such as solution existence, uniqueness, Hyers-Ulam stability, and numerical simulations. Equilibrium points of the system, including the Disease-Free Equilibrium (DFE) and the Endemic Equilibrium (EE), are revealed through adopted mathematical manipulations. Following rigorous numerical simulations employing the Euler approach and a meticulously crafted scheme, the study illustrates compartmental solutions across a spectrum of fractional orders. This approach provides a comprehensive understanding of the model’s behavior and its responsiveness to different parameter configurations. Remarkably, as the fractional order tends towards one, our findings align closely with those of traditional integer-order models, offering insightful parallels into the model’s dynamics. Additionally, our work emphasizes the pivotal role of vaccination as a preventive measure, elucidating its profound impact on reducing tuberculosis incidence within communities. The promotion of widespread access to TB vaccines emerges as a potent strategy in curtailing the disease’s prevalence, underscoring the significance of proactive vaccination initiatives. As conclusion, this study presents a comprehensive examination of TB dynamics through a fractional-order modeling approach. Our results pave the way for further exploration, including the investigation of alternative fractional-order derivatives and exploration of theoretical and numerical stability. These endeavors will enhance our understanding of TB dynamics and inform more effective strategies for disease control and prevention.

Dual functional roles of nutritional additives in nutritional fortification and safety of thermally processed food: Potential, limitations, and perspectives.

The Maillard reaction (MR) has been established to be a paramount contributor to the characteristic sensory property of thermally processed food products. Meanwhile, MR also gives rise to myriads of harmful byproducts (HMPs) (e.g., advanced glycation end products (AGEs) and acrylamide). Nutritional additives have attracted increasing attention in recent years owing to their potential to simultaneously improve nutritional quality and attenuate HMP formation. In this manuscript, a brief overview of various nutritional additives (vitamins, minerals, fatty acids, amino acids, dietary fibers, and miscellaneous micronutrients) in heat-processed food is provided, followed by a summary of the formation mechanisms of AGEs and acrylamide highlighting the potential crosstalk between them. The main body of the manuscript is on the capability of nutritional additives to modulate AGE and acrylamide formation besides their traditional roles as nutritional enhancers. Finally, limitations/concerns associated with their use to attenuate dietary exposure to HMPs and future perspectives are discussed. Literature data support that through careful control of the addition levels, certain nutritional additives possess promising potential for simultaneous improvement of nutritional value and reduction of AGE and acrylamide content via multiple action mechanisms. Nonetheless, there are some major concerns that may limit their wide applications for achieving such dual functions, including influence on sensory properties of food products, potential overestimation of nutrition enhancement, and introduction of hazardous alternative reaction products or derivatives. These could be overcome through comprehensive assay of dose-response relationships and systematic evaluation of the diverse combinations from the same and/or different categories of nutritional additives to establish synergistic mixtures.

Identification of bisphenols and derivatives in greenhouse dust as a potential source for human occupational exposure

Bisphenol A (BPA) and alternative bisphenols are widely used in the industrial production of polycarbonates and resin polymers. Adverse effects on human health have been described for BPA and owing to the structural similarity of alternative bisphenols and derivatives, a similar toxicity profile is expectable. Dust can act as a sink for bisphenols owing to the large surface area to mass ratio. Human risk exposure to bisphenols via indoor dust has been widely assessed in the last decade. The environmental conditions inside greenhouses, among other factors, facilitate that chemicals are released from greenhouse building materials to dust. This study aims to explore for the first time the potential of greenhouse dust as a new source of bisphenols for human exposure. For this purpose, a supramolecular solvent-based method was applied to the extraction of twenty-one bisphenols from greenhouse dust, prior to their determination by liquid chromatography–tandem mass spectrometry. Nineteen bisphenols were found in the five greenhouse dust samples analysed, with concentrations ranging from 5275 ng g−1 (BPA) to 0.25 ng g−1 (trichlorobisphenol A). The average daily dose (ADD) via dust ingestion for bisphenol compounds was calculated, in order to estimate the occupational exposure for inadvertent dust ingestion. Despite the calculated ADD value for BPA (47.81 ng kg−1 day−1) being below the tolerable daily intake proposed by EFSA (4·103 ng kg−1 day−1), this value was considerably higher than those previously reported for indoor dust, which brings to light the importance of considering greenhouse dust as bisphenols source of exposure for greenhouse workers.Graphical abstract

Use of Piers-Rubinsztajn Chemistry to Access Unique and Challenging Silicon Phthalocyanines.

Axial functionalization is one mode that enables the solubility of silicon phthalocyanines (SiPcs). Our group observed that the use of typical axial functionalization methodologies on reaction of Cl2SiPc with the chlorotriphenyl silane reagent unexpectedly resulted in the equal formation of triphenyl silyloxy silicon tetrabenzotriazacorrole ((3PS)-SiTbc) and the desired bis(tri-phenyl siloxy)-silicon phthalocyanine ((3PS)2-SiPc). The formation of a (3PS)-SiTbc was unexpected, and the separation of (3PS)-SiTbc and (3PS)2-SiPc was difficult. Therefore, in this study, we investigated the use of Piers–Rubinsztajn (PR) chemistry as an alternative method to functionalize the axial position of a SiPc to avoid the generation of a Tbc derivative. PR chemistry is a novel method to form a Si–O bond starting with a Si–H-based reactant and a −OH-based nucleophile enabled by tris(pentafluorophenyl)borane as a catalyst. The PR chemistry was screened on several fronts on how it can be applied to SiPcs. It was found that the process needs to be run in nitrobenzene at a molar ratio and at a particular temperature. To this end, the triphenylsiloxy derivative (3PS)2-SiPc was produced and fully characterized, without the production of a Tbc derivative. In addition, we explored and outlined that the PR chemistry method can enable the formation of other SiPc derivatives that are inaccessible utilizing other established axial substitution chemistry methods such as (TM3)2-SiPc and (MDM)2-SiPc. These additional materials were also physically characterized. The main conclusion is that the PR chemistry method can be applied to SiPcs and yield several alternative derivatives and has the potential to apply to additional macrocyclic compounds for unique derivative formation.

One-Pot Three-Component Condensations of 2,6-Diaminopyrimidin-4(3H)-one, Aromatic Aldehydes, and Naphthols. Synthesis of Isomeric Benzochromeno[2,3-d]pyrimidines

One-pot three-component reactions of 2,6-diaminopyrimidin-4-(3H)-one with aromatic aldehydes and 1- or 2-naphthol afforded benzo[7,8]chromeno[2,3-d]pyrimidine and benzo[5,6]chromeno[2,3-d]pyrimidine derivatives, respectively. In both cases, the heterocyclization involved substitution of the 6-amino group of 2,6-diaminopyrimidin-4-(3H)-one by hydroxy group of naphthol and closure of 4H-pyran ring, whereas no alternative benzopyrimidoquinoline derivatives were formed.

Synthesis, characterization, and in vitro evaluation of gamma radiation-induced PEGylated isoniazid

Abstract Background The search for innovative anti-tubercular agents has received increasing attention in tuberculosis chemotherapy because Mycobacterium tuberculosis infection has steadily increased over the years. This underlines the necessity for new methods of preparation for polymer-drug adducts to treat this important infectious disease. The use of poly(ethylene glycol)(PEG) is an alternative producing anti-tubercular derivatives. However, it is not yet known whether PEGylated isonicotinylhydrazide conjugates obtained by direct links with PEG are useful for therapeutic applications. Results Here, we synthesized a PEGylated isoniazid (PEG-g-INH or PEG–INH) by gamma radiation-induced polymerization, for the first time. The new prodrugs were characterized using Raman and UV/Vis spectrometry. The mechanism of PEGylated INH synthesis was proposed. The in vitro evaluation of a PEGylated isonicotinylhydrazide macromolecular prodrug was also carried out. The results indicated that PEG–INH inhibited the bacterial growth above 95% as compared with INH, which showed a lower value (80%) at a concentration of 0.25 μM. Similar trends are observed for 0.1, 1, and 5 μM. Conclusions In summary, the research suggests that it is possible to covalently attach the PEG onto INH by the proposed method and to obtain a slow-acting isoniazid derivative with little toxicity in vitro and higher anti-mycobacterial potency than the neat drug. How to cite: Gonzalez-Torres M, Guzman-Beltran S, Mata-Gomez M, et al. Synthesis, characterization, and in vitro evaluation of gamma radiation-induced PEGylated isoniazid. Electron J Biotechnol 2019; 41. https://doi.org/10.1016/j.ejbt.2019.07.005 .

Evaluation of parylene derivatives for use as biomaterials for human astrocyte cell patterning.

Cell patterning is becoming increasingly popular in neuroscience because it allows for the control in the location and connectivity of cells. A recently developed cell patterning technology uses patterns of an organic polymer, parylene-C, on a background of SiO2. When cells are cultured on the parylene-C/SiO2 substrate they conform to the underlying parylene-C geometry. Parylene-C is, however, just one member of a family of parylene polymers that have varying chemical and physical properties. In this work, we investigate whether two commercially available mainstream parylene derivatives, parylene-D, parylene-N and a more recent parylene derivative, parylene-HT to determine if they enable higher fidelity hNT astrocyte cell patterning compared to parylene-C. We demonstrate that all parylene derivatives are compatible with the existing laser fabrication method. We then demonstrate that parylene-HT, parylene-D and parylene-N are suitable for use as an hNT astrocyte cell attractive substrate and result in an equal quality of patterning compared to parylene-C. This work supports the use of alternative parylene derivatives for applications where their different physical and chemical properties are more suitable.

Synthesis of lactate derivatives via reductive radical addition to α-oxyacrylates

Lactate derivatives are important synthetic precursors to a variety of pharmaceutical products. Previously reported methods to prepare lactates require multiple steps or have limited scopes. Herein, we report a Ni-catalyzed reductive addition of a variety of alkyl iodides to α-oxyacrylates to afford substituted lactates. Exploring the scope of radical acceptors reveals that electron-deficient alkenes, ranging from cyclohexenone to para-caboxystyrene, undergo efficient coupling with alkyl iodides. This method represents an alternative strategy access lactate derivatives.

Are the S&P 500 index and crude oil, natural gas and ethanol futures related for intra-day data?

The energy sector is one of the most important in the world, so that time series fluctuations in leading energy sources have been analysed widely. Much of the empirical analysis in the literature has concentrated on using daily, weekly or monthly data, with little research based on intra-day data. The intention of the paper is to analyse the relationships among the S&P 500 Index and futures prices, returns and volatility of three leading energy commodities, namely crude oil, natural gas and ethanol, using intra-day data. The detailed analysis of intra-day temporal aggregation in examining returns relationships and volatility spillovers across the equity and energy futures markets, and the effects of day-night returns, volume, realized volatility, asymmetry, and spillovers across the four financial markets, leads to interesting and useful empirical results for decision making and hedging strategies. The empirical results relating to alternative models of mean and variance feedback and asymmetry for intra-daily returns, asymmetry and volatility spillovers, and dynamic conditional correlations and covariances, show that the relationships between the stock market and alternative energy financial derivatives, specifically futures prices and returns, can and do vary according to the trading range, whether daily or day-night effects are considered, and the temporal aggregation and time frequencies that are used.

Human serum and platelet lysate are appropriate xeno-free alternatives for clinical-grade production of human MuStem cell batches

BackgroundCanine MuStem cells have demonstrated regenerative efficacy in a dog model of muscular dystrophy, and the recent characterization of human counterparts (hMuStem) has highlighted the therapeutic potential of this muscle-derived stem cell population. To date, these cells have only been generated in research-grade conditions. However, evaluation of the clinical efficacy of any such therapy will require the production of hMuStem cells in compliance with good manufacturing practices (GMPs). Because the current use of fetal bovine serum (FBS) to isolate and expand hMuStem cells raises several ethical, safety, and supply concerns, we assessed the use of two alternative xeno-free blood derivatives: human serum (HS) and a human platelet lysate (hPL).MethodshMuStem cells were isolated and expanded in vitro in either HS-supplemented or hPL-supplemented media and the proliferation rate, clonogenicity, myogenic commitment potential, and oligopotency compared with that observed in FBS-supplemented medium. Flow cytometry and high-throughput 3′-digital gene expression RNA sequencing were used to characterize the phenotype and global gene expression pattern of hMuStem cells cultured with HS or hPL.ResultsHS-supplemented and hPL-supplemented media both supported the isolation and long-term proliferation of hMuStem cells. Compared with FBS-based medium, both supplements enhanced clonogenicity and allowed for a reduction in growth factor supplementation. Neither supplement altered the cell lineage pattern of hMuStem cells. In vitro differentiation assays revealed a decrease in myogenic commitment and in the fusion ability of hMuStem cells when cultured with hPL. In return, this reduction of myogenic potential in hPL-supplemented cultures was rapidly reversed by substitution of hPL with HS or fibrinogen-depleted hPL. Moreover, culture of hMuStem cells in hPL hydrogel and fibrinogen-depleted hPL demonstrated that myogenic differentiation potential is maintained in heparin-free hPL derivatives.ConclusionsOur findings indicate that HS and hPL are efficient and viable alternatives to FBS for the preparation of hMuStem cell batches in compliance with GMPs.

Novel Tadalafil Derivatives Ameliorates Scopolamine-Induced Cognitive Impairment in Mice via Inhibition of Acetylcholinesterase (AChE) and Phosphodiesterase 5 (PDE5).

On the basis of the drug-repositioning and redeveloping strategy, first-generation dual-target inhibitors of acetylcholinesterase (AChE) and phosphodiesterase 5 (PDE5) have been recently reported as a potentially novel therapeutic method for the treatment of Alzheimer's disease (AD), and the lead compound 2 has proven this method was feasible in AD mouse models. In this study, our work focused on exploring alternative novel tadalafil derivatives (3a-s). Among the 19 analogues, compound 3c exhibited good selective dual-target AChE/PDE5 inhibition and good blood-brain barrier (BBB) permeability. Moreover, its citrate (3c·Cit) possessed improved water solubility and good effects against scopolamine-induced cognitive impairment with inhibition of cortical AChE activities and enhancement of cAMP response element-binding protein (CREB) phosphorylation ex vivo.

Arachidonic Acid Metabolism by Human Cardiovascular CYP2J2 Is Modulated by Doxorubicin.

Doxorubicin (DOX) is a chemotherapeutic that is used in the treatment of a wide variety of cancers. However, it causes cardiotoxicity partly because of the formation of reactive oxygen species. CYP2J2 is a human cytochrome P450 that is strongly expressed in cardiomyocytes. It converts arachidonic acid (AA) into four different regioisomers of epoxyeicosatrienoic acids (EETs). Using kinetic analyses, we show that AA metabolism by CYP2J2 is modulated by DOX. We show that cytochrome P450 reductase, the redox partner of CYP2J2, metabolizes DOX to 7-deoxydoxorubicin aglycone (7-de-aDOX). This metabolite then binds to CYP2J2 and inhibits and alters the preferred site of metabolism of AA, leading to a change in the ratio of the EET regioisomers. Furthermore, molecular dynamics simulations indicate that 7-de-aDOX and AA can concurrently bind to the CYP2J2 active site to produce these changes in the site of AA metabolism. To determine if these observations are unique to DOX/7-de-aDOX, we use noncardiotoxic DOX analogues, zorubicin (ZRN) and 5-iminodaunorubicin (5-IDN). ZRN and 5-IDN inhibit CYP2J2-mediated AA metabolism but do not change the ratio of EET regioisomers. Altogether, we demonstrate that DOX and 7-de-aDOX inhibit CYP2J2-mediated AA metabolism and 7-de-aDOX binds close to the active site to alter the ratio of cardioprotective EETs. These mechanistic studies of CYP2J2 can aid in the design of new alternative DOX derivatives.

Analysis on the Effect of Price Discovery in Mini Derivatives : The Case of KOSPI200 Mini Options

The KOSPI200 mini options market, introduced in July 2015, is a market where the trading multiplier is reduced to one-fifth of the regular options. This study shows that the price discovery effect of the original options and the mini options estimated by the vector error correction model (VECM) and Hasbrouck's information share (1995, 2003), based on the regular options-mini options arbitrage and the options-spot arbitrage. The results of the empirical analysis are summarized as follows. First, in the price discovery between the regular options and the mini options, regular options dominate mini options at a statistically significant level. Second, mini options tend to lead the spot, which is stronger than the regular options. Therefore, the regular options and the mini options show asymmetrical behavior in the price discovery process of the spot, opposite to each other and are interpreted as alternative derivatives in terms of investment strategy. Considering the immaturity of mini options market established during the sample period, the price discovery is efficient even though the trading activity in the mini options is lower than that of the regular options.

Green biofuels and bioproducts: bases for sustainability analysis.

Currently the chemical industry is largely petroleum based and although the number of ongoing large‐scale biocatalytic processes are relatively low, a trend in growth is expected and the Organization for Economic Co‐operation and Development (OECD) and other agencies aim to have 30% of the total chemical industry based on renewable sources by 2050 (Philp et al., 2013). At present a good number of bio‐based products (bioethanol, acids such as lactic, succinic, itaconic and others) are derived from corn syrup and other sugar sources (Geiser et al., 2016; Ramos et al., 2016a); however, because of the food v fuel controversy new trends have been directed towards the production of bioproducts/biofuels from lignocellulosic biomass—the most abundant and important renewable source for alternative petrol derivatives. We discuss here the bases for sustainable bioenergy production.

Alternative direct stem cell derivatives defined by stem cell location and graded Wnt signalling.

SUMMARYAdult stem cells provide a renewable source of differentiated cells for a wide variety of tissues and generally give rise to multiple cell types. Basic principles of stem cell organization and regulation underlying this behavior are emerging. Local niche signals maintain stem cells, while different sets of signals act outside the niche to diversify initially equivalent stem cell progeny. Here we show that Drosophila ovarian Follicle Stem Cells (FSCs) produced two distinct cell types directly. This cell fate choice was determined by the A/P position of an FSC and by the magnitude of spatially graded Wnt pathway activity. These findings reveal a paradigm of immediate diversification of stem cell derivatives according to stem cell position within a larger population, guided by a graded niche signal. We also found that FSCs strongly resemble mammalian intestinal stem cells in many aspects of their organization, including population asymmetry and dynamic heterogeneity.

Structural insights into ligand binding of PGRP1 splice variants in Chinese giant salamander (Andrias davidianus) from molecular dynamics and free energy calculations.

Peptidoglycan (PGN) recognition proteins (PGRPs) are important pattern recognition receptors of the innate immune system. A number of PGRP splicing variants produced by alternative splicing of PGRP genes have been reported. However, several important aspects of interactions between PGRP splice variants and their ligands are still unclear. In the present study, three dimensional models of salamander PGRP1 (adPGRP1) and its splice variant (adPGRP1a) were constructed, and their key amino acids involved in interacting with PGNs were analyzed. The results revealed that adPGRP1a has a typical PGRPs structure containing five β-sheets and four α-helices, while adPGRP1 contained five β-sheets and only one α-helix due to the lack of 51 amino acids at its C-terminus. Molecular docking revealed that van der Waals and Coulombic interactions contributed to interactions in the protein-ligand complex. Further binding energy of adPGRP-PGNs computed by the MM-PBSA method revealed that adPGRP1a and adPGRP1 might selectively bind to different PGNs; the former might selectively bind Dap-type PGNs and the latter both types of PGNs. In addition, the binding energy of each residue of adPGRP1a and adPGRP1 was also calculated, revealing that residues involved in the interaction of protein-ligand complexes were different in adPGRP1a and adPGRP1. These results provided a first insight into the potential basis for interaction between PGRPs generated by alternative splicing and PGN derivatives.