p-Index From 2021 - 2026
10.012
P-Index
Claim Missing Document
Check
Articles

Found 1 Documents
Search
Journal : Walisongo Journal of Chemistry

MODELING THE RELATIONSHIP BETWEEN NET ATOMIC CHARGE AND THE ACTIVITY OF 4-HYDRAZINYL-6-PHENYLPYRIMIDINE-5 CARBONITRILE DERIVATIVES AS ANTI-BREAST CANCER AGENTS Putri, Fitria Eka; Azra, Fajriah
Walisongo Journal of Chemistry Vol. 8 No. 1 (2025): Walisongo Journal of Chemistry
Publisher : Department of Chemistry Faculty of Science and Technology UIN Walisongo

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21580/wjc.v8i1.23867

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.
Co-Authors Adelina Fitri Adelina Putri Adila Solida Ahmad Hidayat Ainun Afifah Aisyah Rahmadiah Ajeng Tri Yani Safitri Alesia Epra Sopia Alfita Sari Ameliza Qamara Dinda Ameliza Qamara Dinda Andi Subandi Andika Rahmat Andika Rahmat Andree Aulia Rahmat Andy Amir Arnild Augina Mekarisce Ashar Nuzulul Putra Budi Aswin Butar Butar, Marta Butar, Marta Butar Butar-butar, Marta Chatarina Chatarina Cindy Syah Putri Delta Intan Putri Desi Ramadani dwi ayu lestari, dwi ayu Dwi Noerjoedianto Emilia Septina Evy Wisudariani Fadzlul Fajriah Azra Fajrina Hidayati Fajrina Hidayati Fajrina Hidayati Fefi Tri Yuzela Fefi Tri Yuzela Fiona Syahri Fedhila Fitriyani Fitriyani Freety Septika Rahayu Guspianto Guspianto Halim, Rd Halim, Rd. Hendra Dhermawan Sitanggang Herwansyah, Herwansyah Hubaybah Hubaybah Hubaybah, Hubaybah Husni, Virra Indah Tyandi, Chairunnisa Indriani, Friska Intan Tri Thursina isabella josita baringbing Kasya, Yorri Maulina La Ode Reskiaddin Lesmana S, Oka Lia Nurdini Lilis Sulistyorini Lista Oktarina Lucky Herawati M. Dody Izhar M. Ridwan M. Ridwan M. Ridwan Ridwan Maijon Jumpatua Purba Manurung, Mellina mellina Maria Fransiska Choagolan Maulidya Istiqomah, Nuralifah Mochammad Dzikri Andiatama Muhammad Agung Perdana Muhammad Agung Perdana Muhammad Izzan Naser Muhammad Izzan Naser Muhammad Rifqi Azhary Muhammad Syukri Naser, Mhd. Izzan Nasution, Helmi Suryani Ningsih , Vinna Rahayu Ningsih, Vina Rahayu Nuralifah Maulidya Istiqomah Oka Lesmana Oka Lesmana S Oka Lesmana, Oka Puspita Sari Puspita Sari Puspita Sari Puspita Sari R Azizah Rahma Puja Afdilla Rahma, Izza Annisa Rd. Halim Reza Mutholib Richard Aprialdy Sipahutar Richard Aprialdy Sipahutar Rika Gusna Dewi Rini, Willia Novita Eka Risty Ivanti Rodhiyah, Zuli S, Oka Lesmana Salsabila Nur Ramadhan Samsidar Samsidar Setia Dinanti, Putri Simarmata, Theresia Hot Sarina Simatupang, Nanda Agustian Siti Nurizati N A Siti Nurizati N A Sitti Rahmah Umniyati Solihin Sayuti Solihin Sayuti Umi Fathonah Umi Fathonah Usi Lanita Vinna Rahayu Ningsih Vinna Rahayu Ningsih Vinna Rahayu Ningsih Vinna Rahayu Ningsih, Vinna Rahayu Yudhastuti Yudhastuti Yuliana . Yuliana Yuliana