A COMPARATIVE QSAR ANALYSIS, MOLECULAR DOCKING AND PLIF STUDIES OF SOME N-ARYLPHENYL-2, 2-DICHLOROACETAMIDE ANALOGUES AS ANTICANCER AGENTS

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Fereidoonnezhad Masood; FAGHIH ZEINAB; MOJADDAMI AYYUB; REZAEI ZAHRA; SAKHTEMAN AMIRHOSSEIN

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Journal: Iranian Journal of Pharmaceutical Research Year:2017 | Volume:16 | Issue:3 Page(s): 981-998

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Title

A COMPARATIVE QSAR ANALYSIS, MOLECULAR DOCKING AND PLIF STUDIES OF SOME N-ARYLPHENYL-2, 2-DICHLOROACETAMIDE ANALOGUES AS ANTICANCER AGENTS

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Keywords

DCA

QSAR

IN SILICO SCREENING

DESCRIPTOR ANALYSIS

DOCKING

PLIF STUDIES

Abstract

Dichloroacetate (DCA) is a simple and small anticancer drug that arouses the activityof the enzyme pyruvate dehydrogenase (PDH) through inhibition of the enzyme pyruvatedehydrogenase kinases (PDK1-4). DCA can selectively promote mitochondria-regulatedapoptosis, depolarizing the hyperpolarized inner mitochondrial membrane potential to normallevels, inhibit tumor growth and reduce proliferation by shifting the glucose metabolism incancer cells from anaerobic to aerobic glycolysis. In this study, a series of DCA analogueswere applied to quantitative structure– activity relationship (QSAR) analysis. A collectionof chemometrics methods such as multiple linear regression (MLR), factor analysis– basedmultiple linear regression (FA-MLR), principal component regression (PCR), and partial leastsquared combined with genetic algorithm for variable selection (GA-PLS) were applied tomake relations between structural characteristics and cytotoxic activities of a variety of DCAanalogues. The best multiple linear regression equation was obtained from genetic algorithmspartial least squares, which predict 90% of variances. Based on the resulted model, an in silicoscreeningstudy was also conducted and new potent lead compounds based on new structuralpatterns were designed. Molecular DOCKING as well as protein ligand interaction fingerprints(PLIF) studies of these compounds were also investigated and encouraging results wereacquired. There was a good correlation between QSAR and DOCKING results.

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APA: Copy

Fereidoonnezhad, Masood, FAGHIH, ZEINAB, MOJADDAMI, AYYUB, REZAEI, ZAHRA, & SAKHTEMAN, AMIRHOSSEIN. (2017). A COMPARATIVE QSAR ANALYSIS, MOLECULAR DOCKING AND PLIF STUDIES OF SOME N-ARYLPHENYL-2, 2-DICHLOROACETAMIDE ANALOGUES AS ANTICANCER AGENTS. IRANIAN JOURNAL OF PHARMACEUTICAL RESEARCH (IJPR), 16(3), 981-998. SID. https://sid.ir/paper/288985/en

Vancouver: Copy

Fereidoonnezhad Masood, FAGHIH ZEINAB, MOJADDAMI AYYUB, REZAEI ZAHRA, SAKHTEMAN AMIRHOSSEIN. A COMPARATIVE QSAR ANALYSIS, MOLECULAR DOCKING AND PLIF STUDIES OF SOME N-ARYLPHENYL-2, 2-DICHLOROACETAMIDE ANALOGUES AS ANTICANCER AGENTS. IRANIAN JOURNAL OF PHARMACEUTICAL RESEARCH (IJPR)[Internet]. 2017;16(3):981-998. Available from: https://sid.ir/paper/288985/en

IEEE: Copy

Masood Fereidoonnezhad, ZEINAB FAGHIH, AYYUB MOJADDAMI, ZAHRA REZAEI, and AMIRHOSSEIN SAKHTEMAN, “A COMPARATIVE QSAR ANALYSIS, MOLECULAR DOCKING AND PLIF STUDIES OF SOME N-ARYLPHENYL-2, 2-DICHLOROACETAMIDE ANALOGUES AS ANTICANCER AGENTS,” IRANIAN JOURNAL OF PHARMACEUTICAL RESEARCH (IJPR), vol. 16, no. 3, pp. 981–998, 2017, [Online]. Available: https://sid.ir/paper/288985/en

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