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

DOI

10.2991/iccelst-st-19.2019.14How to use a DOI?

Keywords

Anticancer, Austin model 1 (AM1), Benzothiopyrano Pyrimidines, docking, QSAR

Abstract

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 (GI50) 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, EHOMO, ELUMO with the best QSAR equation: Log GI50 = 57.601 (qC11) – 63.343 (qC10) + 28.470 (EHOMO) – 37.374 (ELUMO) – 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.

Copyright

© 2019, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Jufrizal Syahri
AU  - Rahmadini Syafri
AU  - Hasmalina Nasution
AU  - Della Pratiwi
AU  - Emmy Yuanita
AU  - Beta Achromi Nurohmah
PY  - 2019/12
DA  - 2019/12
TI  - Design of 2-Phenylamino Benzothiopyrano [4,3-D] Pyrimidines Compound as an Anticancer
BT  - Proceedings of the International Conference of CELSciTech 2019 - Science and Technology track (ICCELST-ST 2019)
PB  - Atlantis Press
SP  - 70
EP  - 74
SN  - 2352-5401
UR  - https://doi.org/10.2991/iccelst-st-19.2019.14
DO  - 10.2991/iccelst-st-19.2019.14
ID  - Syahri2019/12
ER  -