3D-Qsar Analysis of Mcd Inhibitors by Comfa and Comsia

3D-Qsar Analysis of Mcd Inhibitors by Comfa and Comsia Publisher Pubmed

Pourbasheer E¹ ; Aalizadeh R² ; Ebadi A³ ; Ganjali MR^{4, 5}

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1. Department of Chemistry, Payame Noor University (PNU), P. O. Box 19395-3697, Tehran, Iran
2. Laboratory of Analytical Chemistry, Department of Chemistry, University of Athens, Panepistimiopolis Zografou, Athens, 15771, Greece
3. Department of Chemistry, Kazerun Branch, Islamic Azad University, Kazerun, Iran
4. Center of Excellence in Electrochemistry, University of Tehran, Tehran, Iran
5. Biosensor Research Center, Endocrinology and Metabolism Molecular-Cellular Sciences Institute, Tehran University of Medical Sciences, Tehran, Iran

Source: Combinatorial Chemistry and High Throughput Screening Published:2015

Abstract

Three-dimensional quantitative structure-activity relationship was developed for series of compounds such as malonyl-CoA decarboxylase antagonists (MCD) using the CoMFA and CoMSIA methods. The statistical parameters for CoMFA (q2=0.558, r2=0.841) and CoMSIA (q2= 0.615, r2 = 0.870) models were derived based on 38 compounds as training set on the basis of the selected alignment. The external predictive abilities of the built models were evaluated by using the test set of nine compounds. From obtained results, the CoMSIA method was found to have highly predictive capability in comparison with CoMFA method. Based on the given results by CoMSIA and CoMFA contour maps, some features that can enhance the activity of compounds as MCD antagonists were introduced and used to design new compounds with a better inhibition activity. © 2015 Bentham Science Publishers.

2. 3D-Qsar and Docking Studies on Adenosine A2a Receptor Antagonists by the Comfa Method, SAR and QSAR in Environmental Research (2015)

3. 3D-Qsar, Molecular Docking, and Molecular Dynamic Simulations for Prediction of New Hsp90 Inhibitors Based on Isoxazole Scaffold, Journal of Biomolecular Structure and Dynamics (2018)

4. Qsar Study of Ck2 Inhibitors by Ga-Mlr and Ga-Svm Methods, Arabian Journal of Chemistry (2019)

Experts (# of related papers)

Massoud Amanlou (1)

Style	Citing Format
MLA	Pourbasheer E, et al.. "3D-Qsar Analysis of Mcd Inhibitors by Comfa and Comsia." Combinatorial Chemistry and High Throughput Screening, vol. 18, no. 8, 2015, pp. 751-766.
APA	Pourbasheer E, Aalizadeh R, Ebadi A, Ganjali MR (2015). 3D-Qsar Analysis of Mcd Inhibitors by Comfa and Comsia. Combinatorial Chemistry and High Throughput Screening, 18(8), 751-766.
Chicago	Pourbasheer E, Aalizadeh R, Ebadi A, Ganjali MR. "3D-Qsar Analysis of Mcd Inhibitors by Comfa and Comsia." Combinatorial Chemistry and High Throughput Screening 18, no. 8 (2015): 751-766.
Harvard	Pourbasheer E et al. (2015) '3D-Qsar Analysis of Mcd Inhibitors by Comfa and Comsia', Combinatorial Chemistry and High Throughput Screening, 18(8), pp. 751-766.
Vancouver	Pourbasheer E, Aalizadeh R, Ebadi A, Ganjali MR. 3D-Qsar Analysis of Mcd Inhibitors by Comfa and Comsia. Combinatorial Chemistry and High Throughput Screening. 2015;18(8):751-766.
BibTex	@article{ author = {Pourbasheer E and Aalizadeh R and Ebadi A and Ganjali MR}, title = {3D-Qsar Analysis of Mcd Inhibitors by Comfa and Comsia}, journal = {Combinatorial Chemistry and High Throughput Screening}, volume = {18}, number = {8}, pages = {751-766}, year = {2015} }
RIS	TY - JOUR AU - Pourbasheer E AU - Aalizadeh R AU - Ebadi A AU - Ganjali MR TI - 3D-Qsar Analysis of Mcd Inhibitors by Comfa and Comsia JO - Combinatorial Chemistry and High Throughput Screening VL - 18 IS - 8 SP - 751 EP - 766 PY - 2015 ER -

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Abstract