ACADSTAFF UGM

CREATION
Title : Quantitative Structure Activity Relationship (QSAR) Based on Electronic Descriptors and Docking Studies of Quinazoline Derivatives for Anticancer Activity
Author :

HERLINA RASYID (1) Prof. Drs. Bambang Purwono, M.Sc., Ph.D. (2) Dr.rer.nat. Ria Armunanto, S.Si, M.Si. (3)
Date : 0 2018
Keyword : Docking Molecule,Electronic Descriptor,QSAR,Quinazoline Docking Molecule,Electronic Descriptor,QSAR,Quinazoline
Abstract : Quantitative structure-activity relationship (QSAR) based on electronic descriptors had been conducted on 2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline analogues as anticancer using DFT/B3LYP method. The best QSAR equation described as follow: Log IC50 = -11.688 + (-35.522×qC6) + (-21.055×qC10) + (-85.682×qC12) + (-32.997×qO22) + (-85.129 EHOMO) + (19.724×ELUMO). Statistical value of R2 = 0.8732, rm2 = 0.7935, r2-r02/r2 = 0.0118, PRESS = 1.5727 and Fcalc/Ftable = 2.4067 used as external validation. Atomic net charge showed as the most important descriptor to predict activity and design new molecule. Following QSAR analysis, Lipinski rules was applied to filter the design compound due to physicochemical properties and resulted that all filtered compounds did not violate the rules. Docking analysis was conducted to determine interaction between proposed compounds and EGFR protein. Critical hydrogen bond was found in Met769 residue suggesting that proposed compounds could be used to inhibit EGFR protein.
Group of Knowledge : Kimia
Original Language : English
Level : Internasional
Status :
Published
Document
No Title Document Type Action
1 2018-Oriental Journal of Chemistry-Herlina.pdf
Document Type : [PAK] Full Dokumen
[PAK] Full Dokumen View
2 PEER REVIEW_ Bambang Purwono 5.pdf
Document Type : [PAK] Peer Review
[PAK] Peer Review View
3 CS_Quantitative Structure Activity Relationship (QSAR) based on Electronic Descriptors and Docking Studies of Quinazoline Derivatives for Anticancer Activity.pdf
Document Type : [PAK] Cek Similarity
[PAK] Cek Similarity View
4 PEER REVIEW_ Bambang Purwono R5.pdf
Document Type : [PAK] Peer Review
[PAK] Peer Review View