Effect of Cationic and Anionic Porphyrins on the Structure and Activity of Adenosine Deaminase

Ajloo, Davood; Hajipour, Samaneh; Saboury, Ali Akbar; Zakavi, Saeed

doi:10.5012/bkcs.2011.32.9.3411

Cited by 5 publications

(3 citation statements)

References 40 publications

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“…On the other hand simulation methods are relatively more available and less expensive than experimental methods for investigation of drug and receptor interac-tion. Molecular dynamics and docking are widely used in macromolecular structure and drug design [30][31][32][33][34][35][36].…”

Section: Introductionmentioning

confidence: 99%

Interaction of Cationic and Anionic Phthalocyanines with Adenosine Deaminase, Molecular Dynamics Simulation and Docking Studies

Ajloo¹,

Fazeli²,

Amirani³

2013

CMB

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Interactions of anionic, cationic and metal phthalocyanine with adenosine deaminase were studied by molecular dynamics and docking simulation. Structural parameters such as solvent accessible surface area (SAS), mid-point of transition temperature (T m ), radial distribution function (RDF) and hydrogen bond, helix, coil, beta percentage and other physical parameters were obtained. The denaturation of adenosine deaminase (ADA) by heat, anionic and cationic phthalocyanines was compared. A series of 20 ns simulation performed at temperatures ranging from 275 to 450 K, starting from the ADA native structure. Results of radial distribution functions (RDFs) showed that metallic derivative at low concentration behaves the same as osmolytes that increases the beta form and increases the enzyme stability. Molecular docking studies have been carried out to confirm the simulation results. Investigation of binding site and free energy confirmed that the efficiency of interaction with adenosine deaminase depends on metal core. Binding energy of non-metallic form is more negative than metallic form and it significantly decreases for phthalocyanine. Self-aggregation of anionic phthalocyanine decreases in comparison with cationic derivative, therefore enzyme denaturation in the presence of anionic form is higher than the other. Furthermore, thermal stability of the enzyme also depends on temperature in presence of phthalocyanine. Binding site of phthalocyanine on the enzyme has been identified by docking analysis.

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Section: Introductionmentioning

confidence: 99%

Interaction of Cationic and Anionic Phthalocyanines with Adenosine Deaminase, Molecular Dynamics Simulation and Docking Studies

Ajloo¹,

Fazeli²,

Amirani³

2013

CMB

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“…This approach is too simplistic and is typically used to determine the temporal characteristics of pyrolysis and ignition insulation overload cable lines. The disadvantage is described in [5] model is that it ignores the conditions when the heat exchange with the environment is difficult (cable immured in a wall or placed in a box). So far, there are no methods to predict fire hazard cable lines with limited heat and overload.…”

Section: Introductionmentioning

confidence: 99%

Forecasting investigation of mode fire hazard of electrical overload of cable lines

Grigorieva

Иванова

Стрижак

2015

EPJ Web of Conferences

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Abstract. The physical and predictive mathematical models of heat and mass transfer, phase transformations and chemical reaction have been developed to determine the necessary and sufficient conditions of inflammation and fire nascence at typical cable lines electrical overloads. The integral characteristics of study process complex -ignition delay times have been established according to cable lines electrical overloads modes. The temperature distributions in typical cable lines at overloads have been determined. The concentration variation characteristic ranges (which are sufficient for gas-phase ignition) of thermal decomposition components of cable sheaths at overloads have been adduced. The two-dimensional heat-and-mass transfer problem for a three-layer cable in the area of limited heat sink is solved. Thermal decomposition of the cable sheath and diffusion of thermal decomposition components and air were taken into account. Fire risk assessment of cable lines on overload in conditions of limited heat transfer is carried out. The dependence of ignition time delay for mixture of oxidized and thermal decomposition components from intensity of a current.

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“…In our previous works, QSAR, MD simulation and effect of porphyrins and phthalocyanines on enzyme activity and structure were investigated. [33][34][35][36][37] In this paper, monomer formation of the CoTSP is reported and kinetic pathway is obtained by applied MCR method to UV spectrophotometric data. This work reports the effect of various co-solvents on the absorption spectra of Co(II)-phthalocyanine.…”

mentioning

confidence: 99%

Absorbtion Spectroscopy, Molecular Dynamics Calculations, and Multivariate Curve Resolution on the Phthalocyanine Aggregation

Ajloo¹,

Ghadamgahi²,

Shaheri³

et al. 2014

Bulletin of the Korean Chemical Society

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Co(II)-tetrasulfonated phthalocyanine (CoTSP) is known to be aggregated to dimer at high concentration levels in water. A study on the aggregation of CoTSP using multivariate curve resolution analysis of the visible absorbance spectra over a concentration range of 30, 40 and 50 µM in the presence of dimethyl sulfoxide (DMSO), dimethyl formamide (DMF), acetonitrile (AN) and ethanol (EtOH) in the concentration range of 0 to 3.57 M is conducted. A hard modeling-based multivariate curve resolution method was applied to determine the dissociation constants of the CoTSP aggregates at various temperatures ranging from 25, 45 and 65°C and in the presence of various co-solvents. Dissociation constant for aggregation was increased and then decrease by temperature and concentration of phthalocyanine, respectively. Utilizing the vant Hoff relation, the enthalpy and entropy of the dissociation equilibriums were calculated. For the dissociation of both aggregates, the enthalpy and entropy changes were positive and negative, respectively. Molecular dynamics simulation of cosolvent effect on CoTSP aggregation was done to confirm spectroscopy results. Results of radial distribution function (RDF), root mean square deviation (RMSD) and distance curves confirmed more effect of polar solvent to decrease monomer formation.

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Effect of Cationic and Anionic Porphyrins on the Structure and Activity of Adenosine Deaminase

Cited by 5 publications

References 40 publications

Interaction of Cationic and Anionic Phthalocyanines with Adenosine Deaminase, Molecular Dynamics Simulation and Docking Studies

Interaction of Cationic and Anionic Phthalocyanines with Adenosine Deaminase, Molecular Dynamics Simulation and Docking Studies

Forecasting investigation of mode fire hazard of electrical overload of cable lines

Absorbtion Spectroscopy, Molecular Dynamics Calculations, and Multivariate Curve Resolution on the Phthalocyanine Aggregation

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