Molecular docking and ADMET prediction of Quinazoline derivates as potential anti cancer

Dewi, Tanaya Jati Dharma, Nastiti, Ginanjar Putri and Muchlashi, Luthfi Ahmad (2025) Molecular docking and ADMET prediction of Quinazoline derivates as potential anti cancer. Presented at Annual Symposium on Hajj and Umrah Medicine.

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Abstract

ABSTRACT
Objective: The objective of this study is to design some dimethyl amino
substituent quinazoline derivatives as an anticancer with a computational method
to obtain the interaction of the compound with tyrosine kinase as a protein target,
as well as data related to ADMET of the compounds. Methods: A set of
Compounds are designed and stabilized using ChemDraw and Chembio3D,
docking and visualization using Molegro Virtual Docker, ADME prediction using
pkCSm Tool online. Toxixcity prediction using Protox Online II. Molecular
Docking Studies Were Carried Out On Tyrosine Kinase Protein In Order To
Assesses Binding Affinity Results: Sixteen compounds of dimethyl amino
substituent quinazolin derivatives docked with tyrosine kinase receptor (PDB ID:
1M17).Compound DAQ-2, DAQ-3 and DAQ-6 have rerank score at -99,70; -
96,30;-99,30 lower than erlotinib which rerank score at -95,62. Compunds
additionally evaluated from ADME predition and toxicity Conclusion: This study
indicates that dimethyl amino quinazoline-3 (DAQ-3) has potential Tyrosine
kinase inhibitor as anti cancer activity with lower toxicity

Item Type:	Conference (Paper)
Keywords:	Keywords: Molecular Docking, Tyrosine kinase, Molegro Virtual Docker, Rerank Score
Subjects:	11 MEDICAL AND HEALTH SCIENCES > 1115 Pharmacology and Pharmaceutical Sciences > 111504 Pharmaceutical Sciences
Divisions:	Faculty of Medical and Health Sciences > Department of Pharmacy
Depositing User:	Tanaya Jati Dharma Dewi
Date Deposited:	22 Jul 2026 10:46

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