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primary topic: Hubungan Kuantitaf Struktur Aktivitas Dan Penambatan Molekul Senyawa Analog O-Metil Kuersetin Sebagai Inhibitor Epidermal Growth Factor Receptor-Tyrosine Kinase (EGFR-TK)

Hubungan Kuantitaf Struktur Aktivitas Dan Penambatan Molekul Senyawa Analog O-Metil Kuersetin Sebagai Inhibitor Epidermal Growth Factor Receptor-Tyrosine Kinase (EGFR-TK)
type: Thesis
type: Article
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
status: published
author list: authors
type: EPrint
type: ThesisEPrint
is part of: repository
has document: Hubungan Kuantitaf Struktur Aktivitas Dan Penambatan Molekul Senyawa Analog O-Metil Kuersetin Sebagai Inhibitor Epidermal Growth Factor Receptor-Tyrosine Kinase (EGFR-TK) (Text)
subject: Farmasi

Hubungan Kuantitaf Struktur Aktivitas Dan Penambatan Molekul Senyawa Analog O-Metil Kuersetin Sebagai Inhibitor Epidermal Growth Factor Receptor-Tyrosine Kinase (EGFR-TK) (Text)
type: Document
has file: SKRIPSI_Shafana Zahra Aulia_066118270.pdf
has part: SKRIPSI_Shafana Zahra Aulia_066118270.pdf

Universitas Pakuan
type: Organization

Fakultas Matematika dan Ilmu Pengetahuan Alam, Universitas Pakuan
type: Organization

Bina Lohita Sari
type: Person
given name: Bina
family name: Lohita Sari

Syafana Zahra Aulia
type: Person
given name: Syafana Zahra
family name: Aulia

Lusi Agus Setiani
type: Person
given name: Lusi
family name: Agus Setiani

Fakultas Matematika dan Ilmu Pengetahuan Alam
type: Organization

Program Studi Farmasi
type: Organization

HTML Summary of #7880 Hubungan Kuantitaf Struktur Aktivitas Dan Penambatan Molekul Senyawa Analog O-Metil Kuersetin Sebagai Inhibitor Epidermal Growth Factor Receptor-Tyrosine Kinase (EGFR-TK)
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primary topic: Hubungan Kuantitaf Struktur Aktivitas Dan Penambatan Molekul Senyawa Analog O-Metil Kuersetin Sebagai Inhibitor Epidermal Growth Factor Receptor-Tyrosine Kinase (EGFR-TK)

Farmasi
type: Concept