فلاح شريف الخفاجي ( أستاذ )
كلية الصيدلة - صيدلة عام ( رئيس القسم )
[email protected]
Computational Chemistry Calculation on Stavudine (D4T) and Its Derivatives Activity to predict a new compound with best drug potency
بحث النوع:
علوم التخصص العام:
Falah Shareef Abed Suhail اسم الناشر:
- اسماء المساعدين:
Journal of Computational Methods in Molecular Design, 2016, 6 (3): 1-7 الجهة الناشرة:
ISSN : 2231- 3176 CODEN (USA): JCMMDA  
2016 سنة النشر:


Activity of stavudine and its derivatives as an anti-HIV drug were quantitatively analyzed in terms of molecular structure properties and topological Properties (Log s, Connolly Accessible Area, kPgas, Sum of Degrees, Sum of Valence Degrees and Shape Attribute). by regression analysis using GAMESS software, approximation quantum mechanical PM3 method and then a model quantitative structure activity relationships (QSARs) is obtained for each parameter from physicochemical properties in a general equation:- Log 1/ic50 = -13.99562 + 0.008565888 (logs) + 0.00213801 (Connolly Accessible Area) + 0.806128614 (Henry's Law Constant) + 0.158223372(Sum of Valence Degrees) - 0.2776682 (Sum of Degrees) + 0.339053908 (Shape Attribute)