Theoretically Predicted Descriptors Based Quantitative Structure Activity Relationship Study of the Activity of Acridines Against B-16 Melanoma | Science Publications

American Journal of Applied Sciences

Bahjat A. Saeed¹  Kawkab A. Hussain¹  Rita S. Elias¹  Sadiq M.-H. Ismael¹ 

关键词: Biological activity;    single point calculations;    quantitative structure;    relationship study;    quantum chemical;    molecular descriptors;    biological properties;    chemical structures;    biological activities;    predicted activities;   

DOI  :  10.3844/ajassp.2011.773.776

学科分类：自然科学（综合）

来源: Science Publications

【 摘 要 】

Problem statement: The probability of success and reducing time and coast in drug discovery process could be increased on the basis of QSAR techniques. The study involves the QSAR investigation of 20 bioactive acridines that have activity against Approach: Molecular descriptors, total energy, van der Waals volume, molecular volume, HOMO energy, HOMO-LUMO energy gap, polarizability, refractivity, bond angle of C8-N9-C2 and bond length of C14-N6 were calculated. Initial geometry optimizations were carried out with RM1 Hamiltonian. Lowest energy conformers were subjected to single point calculations by DFT method. Several models for the prediction of biological activity have been drawn up by using the multiple regression technique. Results: Four models with R2 ranges from 0.88-0.93 were predicted. A model with hepta-parametric equation with R2 0.93 was used to predict the biological activities, the agreement between the observed and the predicted values was up to 93%. Conclusion: The biological activity of the studied acridines can be modeled with quantum chemical molecular descriptors.

【 授权许可】

Unknown