eprintid: 7880
rev_number: 7
eprint_status: archive
userid: 46
dir: disk0/00/00/78/80
datestamp: 2024-07-03 06:20:23
lastmod: 2024-07-03 06:20:23
status_changed: 2024-07-03 06:20:23
type: thesis
metadata_visibility: show
creators_name: Aulia, Syafana Zahra
creators_name: Lohita Sari, Bina
creators_name: Agus Setiani, Lusi
creators_NPM: 066118271
contributors_name: Aulia, Syafana Zahra
contributors_name: Lohita Sari, Bina
contributors_name: Agus Setiani, Lusi
contributors_NIDN: 0403086301
contributors_NIDN: 0326018803
corp_creators: Universitas Pakuan
corp_creators: Fakultas Matematika dan Ilmu Pengetahuan Alam
corp_creators: Program Studi Farmasi
title: Hubungan Kuantitaf Struktur Aktivitas Dan Penambatan Molekul Senyawa Analog O-Metil Kuersetin Sebagai Inhibitor Epidermal Growth Factor Receptor-Tyrosine Kinase (EGFR-TK)
ispublished: pub
subjects: QL
divisions: sch_che
full_text_status: public
abstract: Quantitative Structure-Activity Relationship and Molecular Docking of O�methyl Quercetin Analogues Compounds as EGFR-TK Inhibitor
Bina Lohita Sari*, Lusi Agus Setiani, and Shafana Zahra Aulia
Department of Pharmacy, Faculty of Mathematics and Natural Sciences, Universitas Pakuan, Bogor, 
West Java, Indonesia.
Abstract: Epidermal Growth Factor Receptor-Tyrosine Kinase (EGFR-TK) is a growth factor 
regulating cell proliferation. Cancer arises from the uncontrolled proliferation of cells. Lung cancer 
stands as one example among the diverse array of cancer types. O-methyl quercetin analogs can be 
potential drug candidate for treating lung cancer. The activity of new compounds can be predicted using 
a Quantitative Structure-Activity Relationship (QSAR) model. The structures were optimized using the 
parameterized method 3 (PM3) and analyzed through multiple linear regression (MLR). Structures of 
new compounds were modified with O-alkylamino and then docked to the EGFR-TK receptor using 
molecular docking. The best QSAR model is expressed as LogIC50 = 23.059 + (7.397 × log P) + (0.273 
× dipole moment) – (0.005 × heat of formation) – (0.733 × ELUMO) – (0.501 × EHOMO) with statistical 
parameters: R = 0.966; R2 = 0.933; Fcount/Ftable = 3.830; and Q2 = 0.752. The molecular docking results, 
in the form of grid scores for the new compounds (QC6_7 and QC6_8), were superior to quercetin base 
don the validated QSAR model, specifically -77.699 kcal/mol and -79.458 kcal/mol, respectively. Both 
compounds interact with a key residue of the EGFR-TK receptor, Met769, suggesting their potential as 
drugs for lung cancer.
A R T I C L E H I S T O R Y
Received: 
Revised: 
Accepted: 
DOI: 
Keywords: QSAR, Quercetin Analogs, Molecular Docking, EGFR-TK, Lung Cancer
date: 2023-05-19
date_type: published
pages: 27
institution: Universitas Pakuan
department: Fakultas Matematika dan Ilmu Pengetahuan Alam
thesis_type: Skripsi
thesis_name: Sarjana
citation:   Aulia, Syafana Zahra and Lohita Sari, Bina and Agus Setiani, Lusi  (2023) Hubungan Kuantitaf Struktur Aktivitas Dan Penambatan Molekul Senyawa Analog O-Metil Kuersetin Sebagai Inhibitor Epidermal Growth Factor Receptor-Tyrosine Kinase (EGFR-TK).  Skripsi thesis, Universitas Pakuan.   
document_url: http://eprints.unpak.ac.id/7880/1/SKRIPSI_Shafana%20Zahra%20Aulia_066118270.pdf