DFT-based de novo QSAR of Phenoloxidase Inhibitors

Chemical Biology & Drug Design
F A PashaSeung Joo Cho

Abstract

The phenoloxidase or tyrosinase is a key enzyme in insects, which is responsible for hydroxylation of tyrosine into o-quinones via o-diphenols. A series of benzaldehyde thiosemicarbazone, benzaldehyde and benzoic acid families were taken with their pragmatic pIC(50) values against phenoloxidase from pieris rapae (Lepidoptera) larvae. Density functional theory-based quantitative structure-activity relationship (QSAR) analyses were performed to speculate the key interaction. The most fitted four different QSAR models were identified and discussed. The softness, electrophilicity index, molar refractivity and log P were identified as best descriptors; however, the atomic values of softness and philicity obtained from Fukui function are more significant than global values. The study reveals that electrostatic and steric fields jointly contribute to activity. To gain further insight, the three-dimensional quantitative structure-activity relationship (3D-QSAR) analyses were performed using two molecular field techniques: comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). The successful 3D-QSAR models were obtained from CoMFA (q(2)= 0.94, r(2)= 0.99, r(2)(pred)= 0.92) and CoMSIA...Continue Reading

References

Jul 19, 2000·Insect Biochemistry and Molecular Biology·M R ChaseM Sugumaran
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Citations

Oct 23, 2012·Journal of Molecular Modeling·Farhan Ahmad Pasha, Mohammad Morshed Neaz
May 19, 2009·Journal of Molecular Graphics & Modelling·F A PashaSeung Joo Cho
Mar 28, 2009·Chemical Biology & Drug Design·Farhan Ahmad PashaSharvan Tiwari
Aug 26, 2009·Chemical Biology & Drug Design·Si Yan LiaoKang Cheng Zheng
Feb 12, 2009·Chemical Biology & Drug Design·Fahran Ahmad PashaSeung Joo Cho
Oct 5, 2018·International Journal of Molecular Sciences·Tengjiao FanRugang Zhong
Jan 22, 2020·Journal of Computational Chemistry·Igor Barden GrilloGerd Bruno Rocha

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