Design of 2-Phenylamino Benzothiopyrano [4,3-D] Pyrimidines Compound as an Anticancer

Jufrizal Syahri, Rahmadini Syafri, Hasmalina Nasution, Della Pratiwi, Emmy Yuanita, Beta Achromi Nurohmah
2019 Proceedings of the International Conference of CELSciTech 2019 - Science and Technology track (ICCELST-ST 2019)   unpublished
In this study, the design of benzothiopyrano pyrimidine derivatives as an anticancer was carried out using the Quantitative Structure-Activity Relationship (QSAR) method. The method used for calculation of the properties was semiempirical Austin Model 1 (AM1), and the activity data (GI 50 ) was obtained from the literature. The statistical analysis of the QSAR result using Multiple Linear Regression (MLR) gave the best descriptors that affect the anticancer activity, i.e. qC10, qC11, E HOMO , E
more » ... LUMO with the best QSAR equation: Log GI 50 = 57.601 (qC11) -63.343 (qC10) + 28.470 (E HOMO ) -37.374 (E LUMO ) -2.528. The molecular docking analysis to anticancer protein 3L3M revealed that the proposed compound with the best predicted anticancer activity has a hydrogen bond with amino acids TYR246, HIS201, and TYR235.
doi:10.2991/iccelst-st-19.2019.14 fatcat:ifiqxgsyxrbsfjstpsjesf7paa