Molecular dy namics sim ulation study on t he interaction of metalated tetera sulp honated phthalocyanine wit h adenosi ne deaminase

The aromatic macrocycles phthalocyanines (Pcs) [ ۱] are one of the best known synthetic porphyrin analogues. They are highly versatile and stable chromophores with uniquephysic ochemical properties that make them ideal building blocks in the constructi on of molecular materia ls having special electronic and optical properties. Interestingly, owing to their extended flat hydropho bic aromati c surface, th ese macrocycles can i nteract with each other by attractive ʌ-ʌstacking interactio ns [۲], leading to aggre gation in solution. Aden osine deaminase (ADA ) is a cytoso lic enzyme, which has been the ob ject of con siderable interest, mainl y because a congenital defect in the enzyme causes severe combined i mmunodeficiency disease (SCID) in humans. ADA is an a minohydrolase (EC ۳.۵. ۴.۴) which participates in the purine metabolism where it d egrades either adenosine or ۲'-deox yadenosine producing in osine or ۲'-deoxyinosine, respectiv ely [۳]. T he product of human ADA gene consists o f ۳۶۳ aminoacids (۴۱ k Da) and there is a high degree of amino acids sequence conservation amongst species. The enzyme contains a parallel Į/ȕ barrel m otif with eight central ȕ strands and eight periph eral Į helices, which i s a common structure found in ۱/۱۰ of all kno wn enzymes [۴]. ADA is involved in some diseases such as : tuberculosis [۵].

کلیدواژه ها:

Mole cular dynamics simulati on ، Phthalocyanie ، Ther mal stability