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Hubungan Kuantitaf Struktur Aktivitas Dan Penambatan Molekul Senyawa Analog O-Metil Kuersetin Sebagai Inhibitor Epidermal Growth Factor Receptor-Tyrosine Kinase (EGFR-TK)
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
Fakultas Matematika dan Ilmu Pengetahuan Alam, Universitas Pakuan
Fakultas Matematika dan Ilmu Pengetahuan Alam
Hubungan Kuantitaf Struktur Aktivitas Dan Penambatan Molekul Senyawa Analog O-Metil Kuersetin Sebagai Inhibitor Epidermal Growth Factor Receptor-Tyrosine Kinase (EGFR-TK) (Text)
SKRIPSI_Shafana Zahra Aulia_066118270.pdf
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