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2D QSAR STUDIES OF FLAVONOID ANALOGUES FOR VASCULAR RELAXANT ACTIVITY IN CORONARY HEART DISEASE

Prajakta N. Dongare
Department of Pharmacognosy and Phytochemistry, Government college of Pharmacy, Kathora Naka, Amravati– 444604, Maharashtra, India
Rupali H. Tiple
Shree Babasaheb Gharfalkar college of Pharmacy, Pulgaon, District Wardha-442301, Maharashtra, India
Vaishali P. Wasnik
Shree Babasaheb Gharfalkar college of Pharmacy, Pulgaon, District Wardha-442301, Maharashtra, India
Priya G. Shete
Shree Babasaheb Gharfalkar college of Pharmacy, Pulgaon, District Wardha-442301, Maharashtra, India
Flavonoids ,vascular relaxant activity ,2D QSAR , Multiple Linear regression (MLR) ,Partial least square (PLS) ,Principle Component Regression(PCR) ,Hydrophobicity ,

With flavone as a structural template, two dimensional (2D) QSAR studies were performed on 17 flavonoids analogues. A reasonable model was built through MLR, PLS and PCR method for vascular relaxant activity using software QSAR plus (V-Life Science). Statistically significant QSAR models were developed. Among them most significant model, PLS giving r2 = 0.9835, q2 = 0.8854 and pred_r2 = 0.9517 respectively. This QSAR model indicates that the descriptors SK Hydrophobic Area, SA Most Hydrophobic positively contributing to vascular relaxant activity while SA Average Hydrophilicity, SA Most Hydrophobic Hydrophilic distance, X Average Hydrophilicity negatively contributing to the vascular relaxant activity

7 , 2 , 2017

42 - 49

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