1st International and 10th National Iranian Conference on Bioinformatics

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Hologram quantitative structure-activity relationship (HQSAR) study for anticancer activities of 2H-chromen-2-one derivatives

Paper ID : 1300-ICB10

Authors:

Tooba Abdizadeh *

Clinical Biochemistry Research Center, Basic Health Sciences Institute, Shahrekord University of Medical Sciences, Shahrekord, Iran

Abstract:

Cancer is one of the deadliest diseases and the second-leading cause of death in the world and remains a significant health problem worldwide [1-2]. The numerous drugs have been used for the cancer treatment but have severe side effects [3]. The current status in the fight against cancer suggests that there is a critical demand of more potent anticancer agents with the lowest toxicity and resistance profile [4]. Consequently; increasing interest has been devoted to the design and discovery of more effective anticancer agents in current medicinal chemistry [5]. In this work, Hologram quantitative structure-activity relationship (HQSAR) models using 2H-chromen-2-one derivatives were generated to discover the relationship between the different chemical structures and the anti-cancer activity of agents. In the proposed HQSAR model, three fragment parameters, fragment distinction, fragment size and fragment length, were set to “A, C and H”, “4-7” and “53” respectively. Conventional validation techniques, internal and external validations such as, non-cross-validated correlation coefficient (r_ncv^2), cross-validated correlation coefficient (q2) and predicted correlation coefficient (r_pred^2), were utilized to evaluate the forecasting accuracy of proposed model. The HQSAR model (q2, 0.851; r_ncv^2, 0.974; r_pred^2, 0.841) for data set (training and test set) of anticancer agents yielded significant statistical results. The HQSAR contribution maps generated from these models illustrated that the yellow, blue, green-blue and green fields played key roles for improve the anti-proliferative activity of anticancer agents. The final QSAR models could be useful for rational design and development of novel potent anticancer agents in cancer treatment.

Keywords:

HQSAR, anti-Cancer, 2H-Chromen-2-one, Fragment Size, Fragment Distinction

Status : Paper Accepted (Poster Presentation)