Quantitative structure–activity relationship of the thymidylate synthase inhibitors of Mus musculus in the series of quinazolin-4-one and quinazolin-4-imine derivatives

Khairullina, V. R.; Gimadieva, A. R.; Gerchikov, A. Ya.; Мустафин, А. Г.; Zarudii, F. S.

doi:10.1016/j.jmgm.2018.09.002

Cited by 5 publications

(8 citation statements)

References 49 publications

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“…The QSPR modeling of the derivatives of the sulfur-containing alkylphenols, natural phenols, chromane and lupane acids, betulonic and betulinic acids, and 20-hydroxyecdysone with general structural formulas I – VIII ( Figure 1 ) was performed using the GUSAR2019 (General Unrestricted Structure Activity Relationships) software [ 54 , 55 , 56 , 57 , 58 , 59 , 60 , 61 , 62 ].…”

Section: Methodsmentioning

confidence: 99%

“…The M1–M6 QSPR models were built based on two types of substructural descriptors of atomic neighborhoods: QNA (quantitative neighbourhoods of atoms) and MNA (multilevel neighbourhoods of atoms) [ 11 , 12 , 17 , 54 , 55 , 56 , 57 , 58 , 59 , 60 , 61 , 62 ]. The calculation of these types of descriptors in the GUSAR2019 program was performed automatically from the structural formulas of chemical compounds, taking into account the valence and partial charges of all atoms.…”

Section: Methodsmentioning

confidence: 99%

“…One of the programs used to calculate the physico-chemical and structural descriptors, to select the most significant of them, and to build consensus QSPR models based on them is the GUSAR2019 (General Unrestricted Structure Activity Relationships) program and its earlier versions GUSAR2013 and GUSAR2011 [ 11 , 12 , 17 , 54 , 55 , 56 , 57 , 58 , 59 , 60 ]. This program has proven efficient in the modeling of various types of biological activities for some heterogeneous organic compounds [ 54 , 55 , 56 , 57 , 61 , 62 ]. In our pioneering work [ 62 , 63 , 64 , 65 , 66 ], we reported the use of an earlier version of the program, GUSAR2013, for the QSPR modeling of antioxidants in the series of some phenols, amines, uracils, benzopyrans, and benzofurans.…”

Section: Introductionmentioning

confidence: 99%

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QSPR Modeling and Experimental Determination of the Antioxidant Activity of Some Polycyclic Compounds in the Radical-Chain Oxidation Reaction of Organic Substrates

et al. 2022

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The present work addresses the quantitative structure–antioxidant activity relationship in a series of 148 sulfur-containing alkylphenols, natural phenols, chromane, betulonic and betulinic acids, and 20-hydroxyecdysone using GUSAR2019 software. Statistically significant valid models were constructed to predict the parameter logk7, where k7 is the rate constant for the oxidation chain termination by the antioxidant molecule. These results can be used to search for new potentially effective antioxidants in virtual libraries and databases and adequately predict logk7 for test samples. A combination of MNA- and QNA-descriptors with three whole molecule descriptors (topological length, topological volume, and lipophilicity) was used to develop six statistically significant valid consensus QSPR models, which have a satisfactory accuracy in predicting logk7 for training and test set structures: R2TR > 0.6; Q2TR > 0.5; R2TS > 0.5. Our theoretical prediction of logk7 for antioxidants AO1 and AO2, based on consensus models agrees well with the experimental value of the measure in this paper. Thus, the descriptor calculation algorithms implemented in the GUSAR2019 software allowed us to model the kinetic parameters of the reactions underlying the liquid-phase oxidation of organic hydrocarbons.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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QSPR Modeling and Experimental Determination of the Antioxidant Activity of Some Polycyclic Compounds in the Radical-Chain Oxidation Reaction of Organic Substrates

et al. 2022

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“…Thymidylate synthase (TS); drug target suitable for TS inhibitors, play a necessary role in DNA and deoxythymidine monophosphate (dTMP) synthesis, is a protein that contained genes of the nucleotide polymorphism which influenced cancer development, and commonly referred to as bi-substrate nucleotide enzyme (Khairullina et al, 2018;Karunaratne et al, 2017;Feng et al, 2019). Researchers derived cancer drug target from detection of gene(s) that changes without modification; epigenetic study, of which most studies indited Histone lysine and histone demethylase in human cancer (Yang et al, 2019;Ma QS et al, 2019).…”

Section: Introductionmentioning

confidence: 99%

Reseasrch Pogress for Thymidylate Synthase and Inhibitors in Cancers Couple in Chemical Structures

Kamara¹,

Wang²,

Li³

et al. 2019

Int. J. Drug Res. Tech

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Cancer new drug development and testing mostly rely on existing drug which plays a great role as templates, and the biomarkers. Thymidylate Synthase Inhibitors (TSI) tabulated below are available for the diseases conditions like cancer which encircle the thymidylate synthase (TS). Sparse data are available for TS involvement in cancer. TS is prudent in the synthesis of thymidylate which is useful for body functionalities, and its production pathways are observed to contain supportive proteins. The loss of thymine in cancerous cells couple in abnormal DNA synthesis influenced cell apoptosis. An increased TS protein expression seen in many cancers, serving as aggressive phenotype. Cancers is TS disease, still without a cure, taking away the lives of at least 8 million people every year irrespective of nationality, remained a burden that let world health organization to request for urgent treatment. The trouble encompassing cancer in general and that which generated from TS is the principal base of this review. Although, it has been used in other disease and have not yield total cure in cancer yet, TSI potentially utilized to offset the problem responsible for low circulated thymidine in human plasma, is useful to manage cancer disease. Members of TSI bears five or six cycle ring in their structure. The pterine and pyrimidine are compounds which are incorporation with another compound by utilizing the technique of nucleophilic displacement, multicomponent condensation and ultimate combination principle, molecular hybridization strategy and the structural activity relationship mechanism to develop new small TS inhibitors. Through the available English articles about TS related cancer and TSI in ScienceDirect database are utilized here. The search was made by key in the keywards singularly and in pairs to present this comprehensive knowledge about TSI inhibitors, and evaluate TS enzyme mechanisms which contributes to cancer and how the TSI can

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“…10, 11 One of the programs that allow the calculation of the physicochemical and structural descriptors, selection of the most signifi cant descriptors, and construction of consensus QSAR/QSPR models from them is the GUSAR 2013 program (General Unrestricted Structure Activity Relationships). [12][13][14][15][16][17][18][19][20] This program well Russ. Chem.…”

mentioning

confidence: 99%

Determination of the chain termination rate constants of the radical chain oxidation of organic compounds on antioxidant molecules by the QSPR method

et al. 2020

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A quantitative analysis of the structure-antioxidant activity relationship was performed for 128 derivatives of phenols, amines, uracil, benzopyrane, and benzofuran using the GUSAR 2013 program. Nine statistically signifi cant QSAR consensus models characterized by a high accuracy of prediction of the chain termination rate constant of oxidation on the antioxidant molecules were constructed. The results of the structural analysis performed in the GUSAR 2013 program are in good agreement with the literature data.

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Quantitative structure–activity relationship of the thymidylate synthase inhibitors of Mus musculus in the series of quinazolin-4-one and quinazolin-4-imine derivatives

Cited by 5 publications

References 49 publications

QSPR Modeling and Experimental Determination of the Antioxidant Activity of Some Polycyclic Compounds in the Radical-Chain Oxidation Reaction of Organic Substrates

QSPR Modeling and Experimental Determination of the Antioxidant Activity of Some Polycyclic Compounds in the Radical-Chain Oxidation Reaction of Organic Substrates

Reseasrch Pogress for Thymidylate Synthase and Inhibitors in Cancers Couple in Chemical Structures

Determination of the chain termination rate constants of the radical chain oxidation of organic compounds on antioxidant molecules by the QSPR method

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