Nanocrystalline cellulose (NCC) extracted from lignocellulosic materials has been actively investigated as a drug delivery excipients due to its large surface area, high aspect ratio, and biodegradability. In this study, the hydrophobically modified NCC was used as a drug delivery excipient of hydrophobic drug curcumin. The modification of NCC with a cationic surfactant, cetyl trimethylammonium bromide (CTAB) was used to modulate the loading of hydrophobic drugs that would not normally bind to NCC. The FTIR, Elemental analysis, XRD, TGA, and TEM were used to confirm the modification of NCC with CTAB. The effect of concentration of CTAB on the binding efficiency of hydrophobic drug curcumin was investigated. The amounts of curcumin bound onto the CTAB-NCC nanoparticles were analyzed by UV-vis Spectrophotometric. The result showed that the modified CTAB-NCC bound a significant amount of curcumin, in a range from 80% to 96% curcumin added. Nevertheless, at higher concentration of CTAB resulted in lower binding efficiency.
Matched MeSH terms: Hydrophobic and Hydrophilic Interactions
Binding studies between a multi-targeted anticancer drug, sunitinib (SU) and human serum albumin (HSA) were made using fluorescence, UV-vis absorption, circular dichroism (CD) and molecular docking analysis. Both fluorescence quenching data and UV-vis absorption results suggested formation of SU-HSA complex. Moderate binding affinity between SU and HSA was evident from the value of the binding constant (3.04×104M-1), obtained at 298K. Involvement of hydrophobic interactions and hydrogen bonds as the leading intermolecular forces in the formation of SU-HSA complex was predicted from the thermodynamic data of the binding reaction. These results were in good agreement with the molecular docking analysis. Microenvironmental perturbations around Tyr and Trp residues as well as secondary and tertiary structural changes in HSA upon SU binding were evident from the three-dimensional fluorescence and circular dichroism results. SU binding to HSA also improved the thermal stability of the protein. Competitive displacement results and molecular docking analysis revealed the binding locus of SU to HSA in subdomain IIA (Sudlow's site I). The influence of a few common ions on the binding constant of SU-HSA complex was also noticed.
Matched MeSH terms: Hydrophobic and Hydrophilic Interactions
The alkaline cold-active lipase from Pseudomonas fluorescens AMS8 undergoes major structural changes when reacted with hydrophobic organic solvents. In toluene, the AMS8 lipase catalytic region is exposed by the moving hydrophobic lid 2 (Glu-148 to Gly-167). Solvent-accessible surface area analysis revealed that Leu-208, which is located next to the nucleophilic Ser-207 has a focal function in influencing substrate accessibility and flexibility of the catalytic pocket. Based on molecular dynamic simulations, it was found that Leu-208 strongly facilitates the lid 2 opening via its side-chain. The KM and Kcat/KM of L208A mutant were substrate dependent as it preferred a smaller-chain ester (pNP-caprylate) as compared to medium (pNP-laurate) or long-chain (pNP-palmitate) esters. In esterification of ethyl hexanoate, L208A promotes a higher ester conversion rate at 20 °C but not at 30 °C, as a 27% decline was observed. Interestingly, the wild-type (WT) lipase's conversion rate was found to increase with a higher temperature. WT lipase AMS8 esterification was higher in toluene as compared to L208A. Hence, the results showed that Leu-208 of AMS8 lipase plays an important role in steering a broad range of substrates into its active site region by regulating the flexibility of this region. Leu-208 is therefore predicted to be crucial for its role in interfacial activation and catalysis in toluene.
Matched MeSH terms: Hydrophobic and Hydrophilic Interactions
Lipid membranes serve as effective barriers allowing cells to maintain internal composition differing from that of extracellular medium. Membrane permeation, both natural and artificial, can take place via appearance of transversal pores. The rearrangements of lipids leading to pore formation in the intact membrane are not yet understood in details. We applied continuum elasticity theory to obtain continuous trajectory of pore formation and closure, and analyzed molecular dynamics trajectories of pre-formed pore reseal. We hypothesized that a transversal pore is preceded by a hydrophobic defect: intermediate structure spanning through the membrane, the side walls of which are partially aligned by lipid tails. This prediction was confirmed by our molecular dynamics simulations. Conversion of the hydrophobic defect into the hydrophilic pore required surmounting some energy barrier. A metastable state was found for the hydrophilic pore at the radius of a few nanometers. The dependence of the energy on radius was approximately quadratic for hydrophobic defect and small hydrophilic pore, while for large radii it depended on the radius linearly. The pore energy related to its perimeter, line tension, thus depends of the pore radius. Calculated values of the line tension for large pores were in quantitative agreement with available experimental data.
Matched MeSH terms: Hydrophobic and Hydrophilic Interactions
Tuberculosis (TB) is a chronic, potentially fatal disease caused by Mycobacterium tuberculosis (Mtb). The dihyrofolate reductase in Mtb (mt-DHFR) is believed to be an important drug target in anti-TB drug development. This enzyme contains a glycerol (GOL) binding site, which is assumed to be a useful site to improve the selectivity towards human dihyrofolate reductase (h-DHFR). There have been previous attempts to design drugs targeting the GOL binding site, but the designed compounds contain a hydrophilic group, which may prevent the compounds from crossing the cell wall of Mtb to function at the whole cell level. In the current study, we designed and synthesized a series of mt-DHFR inhibitors that contain a 2,4-diaminopyrimidine core with side chains to occupy the glycerol binding site with proper hydrophilicity for cell entry, and tested their anti-tubercular activity against Mtb H37Ra. Among them, compound 16l showed a good anti-TB activity (MIC = 6.25 μg/mL) with a significant selectivity against vero cells. In the molecular simulations performed to understand the binding poses of the compounds, it was noticed that only side chains of a certain size can occupy the glycerol binding site. In summary, the novel synthesized compounds with appropriate side chains, hydrophobicity and selectivity could be important lead compounds for future optimization towards the development of future anti-TB drugs that can be used as monotherapy or in combination with other anti-TB drugs or antibiotics. These compounds can also provide much information for further studies on mt-DHFR. However, the enzyme target of the compounds still needs to be confirmed by pure mt-DHFR binding assays.
Matched MeSH terms: Hydrophobic and Hydrophilic Interactions
This deals with fabrication of macromolecular prodrugs (MPDs) of salicylic acid (SA) and aspirin (ASP) based on a hydrophilic cellulose ether, hydroxyethyl cellulose (HEC). Degrees of substitution (DS) of SA and ASP per HEC repeating unit (HEC-RU) were achieved ranging from 0.60 to 2.18 and 0.53 to1.50, respectively. The amphiphilic HEC-SA conjugate 2 assembled into nanowire-like structures, while HEC-ASP conjugate 6 formed nanoparticles (diameter 300-00nm) at a water/DMSO interface. After oral administration in rabbit models, conjugates 2 and 6 showed plasma half-life of 6.96 and 7.01h with maximum plasma concentration (Cmax) of 15.27 and 23.01μg L-1, respectively, and each reached peak plasma concentration (tmax) at 4.0h. Immunomodulatory assays (interleukin 6 and tumor necrosis factor-α values) revealed that anti-inflammatory properties of SA and ASP were unaltered in conjugates. Swelling inhibition of 61 and 71% was observed for conjugates 2 and 6, respectively, in a carrageenan induced paw edema test. Cytotoxic profiling (MTT assay) showed that conjugates were safe for administration in the concentration range of 2-10mM up to 24h. Thermal analyses revealed that Tdm values of SA and ASP conjugates were increased by 99 and 154̊C, respectively, indicating extraordinary thermal stability imparted to drugs after MPD formation.
Matched MeSH terms: Hydrophobic and Hydrophilic Interactions
A promising method of Carbon dioxide (CO2) valorization is to use green microalgae photosynthesis to process biofuel. Two Phase Partitioning Bioreactors (TPPBR) offer the possibility to use non-aqueous phase liquids (NAPL) to enhance CO2 solubility; thus making CO2 available to maximize algae growth. This requires relatively less toxic hydrophobic Ionic Liquids (ILs) that comprise a new class of ionic compounds with remarkable physicochemical properties and thus qualifies them as NAPL candidates. This paper concerns the synthesis of ILs with octyl and butyl chains as well as different cations containing aromatic (imidazolium, pyridinium) and non-aromatic (piperidinum, pyrrolidinium) rings for CO2 absorption studies. The authors measured their respective toxicity levels on microalgae species, specifically, Scenedesmus quadricauda, Chlorella vulgaris and Botryococcus braunii. Results revealed that octyl-based ILs were more toxic than butyl-based analogues. Such was the case for bmim-PF6 at double saturation with an absorbance of 0.11, compared to Omim-PF6 at 0.17, bmim-NTf2 at 0.02, and Omim-NTf2 at 0.14, respectively. CO2 uptake results for ILs bearing octyl-based chains compared to the butyl analog were 54% (nCO2/nIL) (i.e., moles of CO2 moles of IL) and 38% (nCO2/nIL), respectively. Conclusively, 1-butyl-1-methylpiperidinium absorbed 13% (nCO2/nIL) and appeared the least toxic, having an absorbance of 0.25 at 688 nm (double saturation at 7 d) compared to 1-butyl-3-methylimidazolium, which showed the highest toxicity with zero absorbance. Accordingly, these findings suggest that 1-butyl-1-methylpiperidinium is capable of transporting CO2 to a system containing green microalgae without causing significant harm; thus allowing its use in TPPBR technology.
Matched MeSH terms: Hydrophobic and Hydrophilic Interactions
Conventional delivery of anticancer drugs is less effective due to pharmacological drawbacks such as lack of aqueous solubility and poor cellular accumulation. This study reports the increased drug loading, therapeutic delivery, and cellular accumulation of silibinin (SLB), a poorly water-soluble phenolic compound using a hydrophobically-modified chitosan nanoparticle (pCNP) system. In this study, chitosan nanoparticles were hydrophobically-modified to confer a palmitoyl group as confirmed by 2,4,6-Trinitrobenzenesulfonic acid (TNBS) assay. Physicochemical features of the nanoparticles were studied using the TNBS assay, and Attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) analyses. The FTIR profile and electron microscopy correlated the successful formation of pCNP and pCNP-SLB as nano-sized particles, while Dynamic Light Scattering (DLS) and Field Emission-Scanning Electron Microscopy (FESEM) results exhibited an expansion in size between pCNP and pCNP-SLB to accommodate the drug within its particle core. To evaluate the cytotoxicity of the nanoparticles, a Methylthiazolyldiphenyl-tetrazolium bromide (MTT) cytotoxicity assay was subsequently performed using the A549 lung cancer cell line. Cytotoxicity assays exhibited an enhanced efficacy of SLB when delivered by CNP and pCNP. Interestingly, controlled release delivery of SLB was achieved using the pCNP-SLB system, conferring higher cytotoxic effects and lower IC50 values in 72-h treatments compared to CNP-SLB, which was attributed to the hydrophobic modification of the CNP system.
Matched MeSH terms: Hydrophobic and Hydrophilic Interactions
Novel polyethersulfone (PES) membranes blended with 0.1-3.0 wt. % of Acacia gum (AG) as a pore-former and antifouling agent were fabricated using phase inversion technique. The effect of AG on the pore-size, porosity, surface morphology, surface charge, hydrophilicity, and mechanical properties of PES/AG membranes was studied by scanning electron microscopy (SEM), Raman spectroscopy, contact angle and zeta potential measurements. The antifouling -properties of PES/AG membranes were evaluated using Escherichia coli bacteria and bovine serum albumine (BSA). The use of AG as an additive to PES membranes was found to increase the surface charge, hydrophilicity (by 20%), porosity (by 77%) and permeate flux (by about 130%). Moreover, PES/AG membranes demonstrated higher antifouling and tensile stress (by 31%) when compared to pure PES membranes. It was shown that the prepared PES/AG membranes efficiently removed lead ions from aqueous solutions. Both the sieving mechanism of the membrane and chelation of lead with AG macromolecules incorporated in the membrane matrix contributed to lead removal. The obtained results indicated that AG can be used as a novel pore-former, hydrophilizing and antifouling agent, as well as an enhancer to the mechanical and rejection properties of the PES membranes.
Matched MeSH terms: Hydrophobic and Hydrophilic Interactions
The excretion of cyclodextrin glucanotransferase (CGTase) into the culture medium offers significant advantages over cytoplasmic expression. However, the limitation of Escherichia coli is its inability to excrete high amount of CGTase outside the cells. In this study, modification of the hydrophobic region of the N1R3 signal peptide using site-saturation mutagenesis improved the excretion of CGTase. Signal peptide mutants designated M9F, V10L and A15Y enhanced the excretion of CGTase three-fold and demonstrated two-fold higher secretion rate than the wild type. However, high secretion rate of these mutants was non-productive for recombinant protein production because it caused up to a seven-fold increase in cell death compared to the wild type. Our results indicated that the excretion of CGTase is highly dependent on hydrophobicity, secondary conformation and the type and position of amino acids at the region boundary and core segment of the h-region.
Matched MeSH terms: Hydrophobic and Hydrophilic Interactions*
Synthetic fibers such as glass fiber and carbon fiber are traditionally used as reinforcement in engineering composites. The increasing of environmental concerns has led to the use of natural fibers as renewable alternatives reinforcement. Among them, coconut meat husk fiber which abundant availability can be used as reinforcement fiber. However, the coconut meat husk fiber, same as other natural fibers, has the issues of fiber/matrix bonding and moisture absorption. Chemical treatments are needed to modify the surface of fiber, aiming at improving the adhesion with polymer matrix and reducing the hydrophilicity of the fiber. Alkalization was used in this study to treat the coconut meat husk fiber. The effects of chemical treatments for 1hr and 24 hr treatment time on the coconut meat husk fibers reinforced composites were investigated. A result showed that the 24 hr alkali treatment gave the highest tensile stenght compared to the 1hr treatment and RO water.
Matched MeSH terms: Hydrophobic and Hydrophilic Interactions
The dynamics and conformational landscape of proteins in organic solvents are events of potential interest in nonaqueous process catalysis. Conformational changes, folding transitions, and stability often correspond to structural rearrangements that alter contacts between solvent molecules and amino acid residues. However, in nonaqueous enzymology, organic solvents limit stability and further application of proteins. In the present study, molecular dynamics (MD) of a thermostable Geobacillus zalihae T1 lipase was performed in different chain length polar organic solvents (methanol, ethanol, propanol, butanol, and pentanol) and water mixture systems to a concentration of 50%. On the basis of the MD results, the structural deviations of the backbone atoms elucidated the dynamic effects of water/organic solvent mixtures on the equilibrium state of the protein simulations in decreasing solvent polarity. The results show that the solvent mixture gives rise to deviations in enzyme structure from the native one simulated in water. The drop in the flexibility in H2O, MtOH, EtOH and PrOH simulation mixtures shows that greater motions of residues were influenced in BtOH and PtOH simulation mixtures. Comparing the root mean square fluctuations value with the accessible solvent area (SASA) for every residue showed an almost correspondingly high SASA value of residues to high flexibility and low SASA value to low flexibility. The study further revealed that the organic solvents influenced the formation of more hydrogen bonds in MtOH, EtOH and PrOH and thus, it is assumed that increased intraprotein hydrogen bonding is ultimately correlated to the stability of the protein. However, the solvent accessibility analysis showed that in all solvent systems, hydrophobic residues were exposed and polar residues tended to be buried away from the solvent. Distance variation of the tetrahedral intermediate packing of the active pocket was not conserved in organic solvent systems, which could lead to weaknesses in the catalytic H-bond network and most likely a drop in catalytic activity. The conformational variation of the lid domain caused by the solvent molecules influenced its gradual opening. Formation of additional hydrogen bonds and hydrophobic interactions indicates that the contribution of the cooperative network of interactions could retain the stability of the protein in some solvent systems. Time-correlated atomic motions were used to characterize the correlations between the motions of the atoms from atomic coordinates. The resulting cross-correlation map revealed that the organic solvent mixtures performed functional, concerted, correlated motions in regions of residues of the lid domain to other residues. These observations suggest that varying lengths of polar organic solvents play a significant role in introducing dynamic conformational diversity in proteins in a decreasing order of polarity.
Matched MeSH terms: Hydrophobic and Hydrophilic Interactions
Pacifier nipples are in permanent contact with saliva and with the oral microflora therefore, act as a favoured site for the growth of biofilms. This research was conducted to identify the bacterial biofilms that has been found on the pacifiers that collected from local child nursery and to analyse the formation of biofilms by Cronobacter sp. during growth in infant formula milk. Pacifiers collected were analysed to obtain colony forming unit (CFU) and isolated bacteria were identified using several biochemical tests according to Bergey's Manual. Biofilm assay of three Cronobacter sp. were conducted using 24 wells microtiter plate and stained with 1% of crystal violet solution at different time interval: 6, 12, 18 and 24 h. The hydrophobicity of the bacterial cell suspension was evaluated using bacterial adhesion to hydrocarbons (BATH) method. Extracellular polymeric substances (EPS) analysis was done to identify percentage of carbohydrate and protein content by using phenol sulphuric acid method and Bradford method, respectively. The results obtained showed that the normal microflora bacteria were the most abundant microorganisms that were found on the pacifier with the main genus isolated was Staphylococcus sp., Enterobacteriaceae sp. and Clostridium sp. Based on biofilm and EPS analysis, Cronobacter sakazakii formed a strong biofilms after 18 h, with carbohydrate was identified as main component of EPS.
Matched MeSH terms: Hydrophobic and Hydrophilic Interactions
Mineral composition of rock has a very important influence on the physical and mechanical properties of tunnel surrounding rock. Take Dangjianshan tunnel in cold regions for example, the rock specimens in different parts of tunnel were taken to carry out the detection test of mineral composition. By the detail qualitative and quantitative analysis, the relationship between mineral composition and surrounding rock engineering properties was explored. First of all, the composition and content of minerals contained in in the rock specimens were detected by X ray fluorescence spectrometer and X ray powder diffraction. The detection results show that rock of tunnel contains high hardness minerals such as quartz and feldspar which were proven by initial engineering geological investigation report, in addition, it also contains several kinds of low hardness minerals including inclined chlorite and illite which may exhibit large deformation characteristic of soft rock after the tunnel excavation in case of meeting water and weathering conditions. The total content of inclined chlorite and illite accounted for a considerable component in main tunnel, inclined shaft and parallel pilot respectively and the influence on surrounding rock engineering properties cannot be ignored. Therefore, mineral composition detection must be paid attention to after tunnel excavation. Secondly, the effects of mineral composition on surrounding rock were analyzed in aspects of rock strength, weathering resistance, water softening property and excavation deformation through comparing the rock samples in different parts of tunnel. The comparative results showed that when the mineral contents is high with high hardness and poor hydrophilicity, tunnel surrounding rock plays a better performance of physical and mechanical properties, vice versa. Finally, according to the specific geological and construction parameters of the tunnel, the correlation analysis was studied about the vault settlement after tunnel excavation and the hydrophilicity mineral content in main cave. The logarithmic relationship between them was found and the correlation coefficient was 0.98. It can provide a useful reference for the settlement prediction of Dangjinshan tunnel construction.
Matched MeSH terms: Hydrophobic and Hydrophilic Interactions
In clinical studies, drugs with hydrophobic characteristic usually reflect low bioavailability, poor drug absorption, and inability to achieve the therapeutic concentration in blood. The production of poor solubility drugs, in abundance, by pharmaceutical industries calls for an urgent need to find the alternatives for resolving the above mentioned shortcomings. Poor water solubility drugs loaded with polymeric micelle seem to be the best alternative to enhance drugs solubility and bioavailability. Polymeric micelle, formed by self-assembled of amphiphilic block copolymers in aqueous environment, functioned as solubilizing agent for hydrophobic drug. This review discusses the fundamentals of polymeric micelle as drug carrier through representative literature, and demonstrates some applications in various clinical trials. The structure, characteristic, and formation of polymeric micelle have been discussed firstly. Next, this manuscript focuses on the potential of polymeric micelles as drug vehicle in oral, transdermal routes, and anti-cancer agent. Several results from previous studies have been reproduced in this review in order to prove the efficacy of the micelles in delivering hydrophobic drugs. Lastly, future strategies to broaden the application of polymeric micelles in pharmaceutical industries have been highlighted.
Matched MeSH terms: Hydrophobic and Hydrophilic Interactions
The study aims to determine the optimized condition of eel protein hydrolysate (EPH)
produced using alcalase. The proximate compositions of eel flesh were determined as well.
Enzymatic hydrolysis conditions were optimized using response surface methodology (RSM)
by applying four factors, 3-levels Central Composite Design (CCD) with six centre points. The
model equation was proposed with regards to the time (60min, 120min, 180min), temperature
(40°C, 50°C, 60°C), pH (7, 8, 9) and enzyme concentration (1%, 2%, 3%). The optimum of
hydrolysis condition that be suggested to obtain the optimum yield, degree of hydrolysis (DH)
and antioxidant activity were 84.02 min, 50.18°C, pH 7.89 and 2.26% [enzyme]. The predicted
response values using quadratic model were 10.03% for yield, 83.23% for DH and 89.24%
for antioxidant activity. The chemical composition determination showed that the protein
content increased by more than 5-fold (16.88% to 98.53%) while the fat content was decreased
by 96.48% after hydrolysis. Hydrolysis process had significantly increased the amount of
both hydrophilic (serine and threonine) and hydrophobic amino acids (valine, isoleucine,
phenylalanine, methionine) which contributed to the antioxidant activity of hydrolyzed eel
protein. The enzymatic hydrolysis of eel protein had improved the protein content of EPH with
potential as new natural antioxidant.
Matched MeSH terms: Hydrophobic and Hydrophilic Interactions
Mung bean is considered a ‘green pearl’ for its relatively high protein content; however, it has limited application as a raw material for industrial food products. As the potential use of mung beans relies on its protein behavior, this study characterized the functional properties of mung bean protein isolates and the results were compared with soy protein isolates. The protein isolates were prepared from mung bean and soy bean flours via extraction with 1 N NaOH, precipitated at pH 4, and subsequently freeze-dried. The amino acid profile as well as the hydrophilic and hydrophobic ratio of mung bean protein isolate, had been comparable with soy protein isolate. The water and oil absorption capacities as well as the denaturation temperature of mung bean protein isolate, were found to be similar with those of soy bean protein isolate. However, foaming capacity (89.66%) of mung bean protein isolate was higher than that of soy protein isolate (68.66%). Besides, least gelation concentration (LGC) of mung bean protein isolate (12%) was also close to LGC of soy protein isolate (14%), while the protein solubility was comparable between both the isolated proteins. The physical features of the textured mung bean were close to the commercial textured soy protein, which showed a heterogeneous and porous network like matrix when the mung bean flour was extruded to measure its potentiality to produce textured vegetable protein.all seaweed extracts. Results showed that extraction parameters had significant effect (p < 0.05) on the antioxidant compounds and antioxidant capacities of seaweed. Sargassum polycystum portrayed the most antioxidant compounds (37.41 ± 0.01 mg GAE/g DW and 4.54 ± 0.02 mg CE/g DW) and capacities (2.00 ± 0.01 μmol TEAC/g DW and 0.84 ± 0.01 μmol TEAC/g DW) amongst four species of seaweed.
Matched MeSH terms: Hydrophobic and Hydrophilic Interactions
The aim of this study was to investigate the functional properties of chicken skin gelatin films with varied concentrations of a hydrophilic plasticizer. Gelatin film solutions with different glycerol concentrations A(control), B(5%), C(10%), D(15%) and E(20%), were stirred at 45°C for 20min and oven dried at 45°C. Film characterization determination were included, tensile strength (TS), elongation at break (EAB), water vapor permeability (WVP), solubility, transparency, moisture content, Fourier Transform Infrared Spectroscopy (FTIR), and X-ray Diffraction (X-RD). Glycerol added resulted in improvement of TS and WVP properties. Film B (5% glycerol) demonstrated low EAB (106%), WVP (0.0175 g.mm/h.m2.k.Pa) and solubility (58.64%), but with high TS (3.64 MPa), moisture content (16.0%), UV light transmission (0.04%) and transparency (0.81) compared to films C, D and E. FTIR spectrum analyses demonstrated an aliphatic alcohol group only for Film E (20% glycerol). Hence, chicken skin gelatin film at 5% glycerol concentration showed the most promising potential for industrial food processing applications.
Matched MeSH terms: Hydrophobic and Hydrophilic Interactions
Annona muricata Linn or usually identified as soursop is a potential anticancer plant that has been widely reported to contain valuable chemopreventive agents known as annonaceous acetogenins. The antiproliferative and anticancer activities of this tropical and subtropical plant have been demonstrated in cell culture and animal studies. A. muricata L. exerts inhibition against numerous types of cancer cells, involving multiple mechanism of actions such as apoptosis, a programmed cell death that are mainly regulated by Bcl-2 family of proteins. Nonetheless, the binding mode and the molecular interactions of the plant's bioactive constituents have not yet been unveiled for most of these mechanisms. In the current study, we aim to elucidate the binding interaction of ten bioactive phytochemicals of A. muricata L. to three Bcl-2 family of antiapoptotic proteins viz. Bcl-2, Bcl-w and Mcl-1 using an in silico molecular docking analysis software, Autodock 4.2. The stability of the complex with highest affinity was evaluated using MD simulation. We compared the docking analysis of these substances with pre-clinical Bcl-2 inhibitor namely obatoclax. The study identified the potential chemopreventive agent among the bioactive compounds. We also characterized the important interacting residues of protein targets which involve in the binding interaction. Results displayed that anonaine, a benzylisoquinoline alkaloid, showed a high affinity towards the Bcl-2, thus indicating that this compound is a potent inhibitor of the Bcl-2 antiapoptotic family of proteins.
Matched MeSH terms: Hydrophobic and Hydrophilic Interactions
A new salting-out assisted liquid-liquid extraction (SALLE) sample preparation method for the determination of the polar anti-diabetic biguanide drugs (metformin, buformin and phenformin) in blood plasma, urine and lake water samples were developed. The SALLE was performed by mixing samples (plasma (0.2mL), urine or lake water (1.0mL)) with acetonitrile (0.4mL for plasma, 0.5mL for urine or lake water), sodium hydroxide powder was then added for the phase separation. The effects of type of salting-out reagent, type of extraction solvent, volumes of acetonitrile and sample, amount of sodium hydroxide, vortexing and centrifugation times on the extraction efficiency were investigated. The upper layer, containing the biguanides, was directly injected into a HPLC unit using ZIC-HILIC column (150mm×2.1mm×3.5μm) and was detected at 236nm. The method was validated and calibration curves were linear with r2>0.99 over the range of 20-2000μgL-1for plasma and 5-2000μgL-1for urine and lake water samples. The limits of detection were in the range (3.8-5.6)μgL-1, (0.8-1.5)μgL-1and (0.3-0.8)μgL-1for plasma, urine and lake water, respectively. The accuracies in the three matrices were within 87.3-103%, 87.4-109%, 82.2-109% of the nominal concentration for metformin, buformin and phenformin, respectively. The relative standard deviation for inter- and intra -day precision were in the range of 1.0-17% for all analytes in the three matrices.
Matched MeSH terms: Hydrophobic and Hydrophilic Interactions