MODELING THE RELATIONSHIP BETWEEN NET ATOMIC CHARGE  AND THE ACTIVITY OF 4-HYDRAZINYL-6-PHENYLPYRIMIDINE-5 CARBONITRILE DERIVATIVES AS ANTI-BREAST CANCER AGENTS

Fitria Eka Putri; Fajriah Azra

doi:10.21580/wjc.v8i1.23867

Authors

Fitria Eka Putri Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Indonesia
Fajriah Azra Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Indonesia

DOI:

https://doi.org/10.21580/wjc.v8i1.23867

Keywords:

breast cancer, QSAR, anticancer, AM1

Abstract

A quantitative structure-activity relationship (QSAR) analysis was conducted on 15 derivatives of
4-hydrazinyl-6-phenylpyrimidine-5-carbonitrile to investigate the relationship between atomic
charge and anti-breast cancer activity (MCF-7 cell line) based on experimental log IC₅₀ values.
Descriptor data were obtained through AM1 semi-empirical quantum mechanical calculations
using HyperChem. A multiple linear regression model with the backward elimination method was
employed to establish the quantitative relationship between net atomic charge and log IC₅₀,
yielding the following QSAR model: log IC₅₀ = -415.573 − 224.759(qC2) + 175.860(qC5) +
1307.672(qC6) + 1251.123(qC8) + 1142.590(qC9) − 3606.800(qC10) + 3.840(qC13); with n = 15, R
= 0.899, R² = 0.808, Fₒ/Fₜ = 1.002, and PRESS = 0.043. The results indicate a statistically significant
correlation between atomic charge and biological activity.

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Author Biographies

Fitria Eka Putri, Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang

Department of Chemistry, Faculty of Mathematics and Natural Sciences

Fajriah Azra, Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang

Department of Chemistry, Faculty of Mathematics and Natural Sciences

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