QSAR and Molecular Docking Studies of Pyrimidine-Coumarin-Triazole Conjugates as Prospective Anti-Breast Cancer Agents.

ABSTRACT: Cancer is a life-threatening disease and is the second leading cause of death worldwide. Although many drugs are available for the treatment of cancer, survival outcomes are very low. Hence, rapid development of newer anticancer agents is a prime focus of the medicinal chemistry community. Since the recent past, computational methods have been extensively employed for accelerating the drug discovery process. In view of this, in the present study we performed 2D-QSAR (Quantitative Structure-Activity Relationship) analysis of a series of compounds reported with potential anticancer activity against breast cancer cell line MCF7 using QSARINS software. The best four models exhibited a r2 value of 0.99. From the generated QSAR equations, a series of pyrimidine-coumarin-triazole conjugates were

SUBMITTER: Subramani AK 

PROVIDER: S-EPMC8955476 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature