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Title : Hydrogen Bond Stability of Quinazoline Derivatives Compounds in Complex against EGFR using Molecular Dynamics Simulation
Author :

HERLINA RASYID (1) Prof. Drs. Bambang Purwono, M.Sc., Ph.D. (2) Thomas S. Hofer (3) Prof. Dr.rer.nat. Harno Dwi Pranowo, M.Si. (4)

Date : 0 2019
Keyword : hydrogen bond; quinazoline; MD simulations; MM/GB(PB)SA hydrogen bond; quinazoline; MD simulations; MM/GB(PB)SA
Abstract : Lung cancer was a second common cancer case due to the high cigarette smoking activity both in men and women. One of protein receptor which plays an important role in the growth of the tumor is Epidermal Growth Factor Receptor (EGFR). EGFR protein is the most frequent protein mutation in cancer and promising target to inhibit the cancer growth. In this work, the stability of the hydrogen bond as the main interaction in the inhibition mechanism of cancer will be evaluated using molecular dynamics simulation. There were two compounds (A1 and A2) as new potential inhibitors that were complexed against the EGFR protein. The dynamic properties of each complexed were compared with respect to pirlotinib against EGFR. The result revealed that both compounds had an interaction in the main catalytic area of protein receptor which is at methionine residue. Inhibitor A1 showed additional interactions during simulation time, but the interactions tend to be weak. Inhibitor A2 displayed a more stable interaction. Following dynamics simulation, binding free energy calculation was performed by two scoring techniques MM/GB(PB)SA method and gave a good correlation with the stability of the complex. Furthermore, potential inhibitor A2 had a lower binding free energy as a direct consequence of the stability of hydrogen bond interaction.
Group of Knowledge : Kimia
Original Language : English
Level : Internasional
Status :
Published
Document
No Title Document Type Action
1 2019-Herlina.pdf
Document Type : [PAK] Full Dokumen
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2 PEER REVIEW_ Bambang Purwono 3.pdf
Document Type : [PAK] Peer Review
[PAK] Peer Review View
3 PEER REVIEW_ Bambang Purwono R3.pdf
Document Type : [PAK] Peer Review
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4 Herlina Hydrogen IJC jurnal_2049952_8303df21909123d719b6cd0e6d8c9a6b.pdf
Document Type : [PAK] Cek Similarity
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5 Herlina Hydrogen IJC jurnal_2049952_8303df21909123d719b6cd0e6d8c9a6b.pdf
Document Type : [PAK] Bukti Korespondensi Penulis
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