The effect of cationic and anionic phthalocyanines on the adenosine deaminase structure, molecular dynamics and docking studies

Phthal ocyanines (Pcs), both metalated (MPcs) an d metal-fre e (H۲Pc), are metal-organic semiconductors t hat have been applied as chemiresistive sens ors [۱-۳] M Pcsensitivity to vapor -phase molecules may b e tuned by manipulation of the metal center an d by substitution of fun ctional groups on the organic rin g [۱-۴]. It h as been re ported the o ptical abso rption spectra of phthalocyanine fil ms are insensitive to sub stitutions f or the centra l metal ato m [۵].Adeno sine deaminase (ADA ) is a cytosolic enzyme , which has been the object of n otable intere st, mainly because a congenital defect in the enzym e causes severe combined immunodeficienc y disease (SCID) in hum ans. ADA is an amino hydrolase (E C ۳.۵.۴.۴) which partici pates in the purine met abolism whe re it degrades either ad enosine or ۲'-deoxyaden osine producing inosine or ۲'-deoxy inosine, respectively [۶]. The crystal structure also revealed that ADA is a metalloenzyme that complexes one mole of Zn۲+ per mole of pro tein [۷]. A DA is involv ed in some diseases such as: tuberc ulosis [۸], b rain tumor [ ۹].

کلیدواژه ها:

Docking energy ، Molecular dynamics sim ulation ، Structural parameters