DFT calculations and thermodynamic stability of sulfa drugs
کد مقاله : 1026-PHYSCHEM20
حسین نیکوفرد *، محسن سرگلزایی
چکیده مقاله:
A computational study at the density functional theory (DFT) was carried out on the structural and physico-chemical properties of a series of sulfonamide derivatives (SAs) as WHO essential medications in the treatment of basic health system. The B3LYP/6-311++G(d,p) level of theory carried out on sulfadiazine (SDZ), sulfathiazole (STZ), sulfaquinoxaline (SQX), sulfacetamide (SAA), and the reference unsubstituted sulfonamide (SA) was discussed and rationalized in term of the N1-sulfonamide substituent. The geometric structures and the electronic properties related to the bacteriostatic reactivity were revealed to be affected by the steric and "push-pull" characteristics of the substituents. From the molecules studied it is evident that SDZ act as the most electro-active agent, possessing the highest biological activity. DFT computations carried out using the standard molar enthalpies of formation in the gas phase predicted improvements in the thermodynamic stabilization of the SDZ, SQX, and SAA molecules and an unstabilization of STZ with respect to the parent molecule SA.
کلیدواژه ها:
Standard enthalpy of formation; Sulfonamide; Density functional theory; Bacteriostatic
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