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Computational studies of closely related 2-cyanopyrimidine, pyrimidine-2-carboximidamide and 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine with a potency against SARS-CoV-2. / Taskin-Tok, Tugba; Safin, Damir.
In: Monatshefte fur Chemie, Vol. 155, No. 1, 2024, p. 57-71.

Research output: Contribution to journal › Article › peer-review

Harvard

Taskin-Tok, T & Safin, D 2024, 'Computational studies of closely related 2-cyanopyrimidine, pyrimidine-2-carboximidamide and 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine with a potency against SARS-CoV-2', Monatshefte fur Chemie, vol. 155, no. 1, pp. 57-71. https://doi.org/10.1007/s00706-023-03133-9

APA

Taskin-Tok, T., & Safin, D. (2024). Computational studies of closely related 2-cyanopyrimidine, pyrimidine-2-carboximidamide and 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine with a potency against SARS-CoV-2. Monatshefte fur Chemie, 155(1), 57-71. https://doi.org/10.1007/s00706-023-03133-9

Vancouver

Taskin-Tok T, Safin D. Computational studies of closely related 2-cyanopyrimidine, pyrimidine-2-carboximidamide and 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine with a potency against SARS-CoV-2. Monatshefte fur Chemie. 2024;155(1):57-71. doi: 10.1007/s00706-023-03133-9

Author

Taskin-Tok, Tugba ; Safin, Damir. / Computational studies of closely related 2-cyanopyrimidine, pyrimidine-2-carboximidamide and 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine with a potency against SARS-CoV-2. In: Monatshefte fur Chemie. 2024 ; Vol. 155, No. 1. pp. 57-71.

BibTeX

@article{398f0a17510e4bb88d7249b09c4faf4b,
title = "Computational studies of closely related 2-cyanopyrimidine, pyrimidine-2-carboximidamide and 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine with a potency against SARS-CoV-2",
abstract = "2-Cyanopyrimidine (2-CN-Pym), pyrimidine-2-carboximidamide (Pym-2-cia) and 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine (TPymT), which are related to each other through chemical transformations from 2-CN-Pym through Pym-2-cia to TPymT, were computationally studied. The structures of all the reported compounds were optimized by the DFT calculations to reveal their fine features (electronic and optical). ADMET properties of 2-CN-Pym, Pym-2-cia and TPymT were also predicted using a set of online tools (SwissADME, BOILED-Egg and ProTox-II). Potential inhibition activity of 2-CN-Pym, Pym-2-cia and TPymT toward a series of the SARS-CoV-2 proteins was studied using a molecular docking approach, which revealed that for the applied proteins, both 2-CN-Pym and Pym-2-cia are the best inhibitors of RdRp-RNA, while TPymT exhibits the best activity toward nonstructural protein 14 (N7-MTase).",
author = "Tugba Taskin-Tok and Damir Safin",
year = "2024",
doi = "10.1007/s00706-023-03133-9",
language = "English",
volume = "155",
pages = "57--71",
journal = "Monatshefte fur Chemie",
issn = "0026-9247",
publisher = "Springer",
number = "1",

}

RIS

TY - JOUR

T1 - Computational studies of closely related 2-cyanopyrimidine, pyrimidine-2-carboximidamide and 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine with a potency against SARS-CoV-2

AU - Taskin-Tok, Tugba

AU - Safin, Damir

PY - 2024

Y1 - 2024

N2 - 2-Cyanopyrimidine (2-CN-Pym), pyrimidine-2-carboximidamide (Pym-2-cia) and 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine (TPymT), which are related to each other through chemical transformations from 2-CN-Pym through Pym-2-cia to TPymT, were computationally studied. The structures of all the reported compounds were optimized by the DFT calculations to reveal their fine features (electronic and optical). ADMET properties of 2-CN-Pym, Pym-2-cia and TPymT were also predicted using a set of online tools (SwissADME, BOILED-Egg and ProTox-II). Potential inhibition activity of 2-CN-Pym, Pym-2-cia and TPymT toward a series of the SARS-CoV-2 proteins was studied using a molecular docking approach, which revealed that for the applied proteins, both 2-CN-Pym and Pym-2-cia are the best inhibitors of RdRp-RNA, while TPymT exhibits the best activity toward nonstructural protein 14 (N7-MTase).

AB - 2-Cyanopyrimidine (2-CN-Pym), pyrimidine-2-carboximidamide (Pym-2-cia) and 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine (TPymT), which are related to each other through chemical transformations from 2-CN-Pym through Pym-2-cia to TPymT, were computationally studied. The structures of all the reported compounds were optimized by the DFT calculations to reveal their fine features (electronic and optical). ADMET properties of 2-CN-Pym, Pym-2-cia and TPymT were also predicted using a set of online tools (SwissADME, BOILED-Egg and ProTox-II). Potential inhibition activity of 2-CN-Pym, Pym-2-cia and TPymT toward a series of the SARS-CoV-2 proteins was studied using a molecular docking approach, which revealed that for the applied proteins, both 2-CN-Pym and Pym-2-cia are the best inhibitors of RdRp-RNA, while TPymT exhibits the best activity toward nonstructural protein 14 (N7-MTase).

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UR - https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=tsmetrics&SrcApp=tsm_test&DestApp=WOS_CPL&DestLinkType=FullRecord&KeyUT=001092132400001

U2 - 10.1007/s00706-023-03133-9

DO - 10.1007/s00706-023-03133-9

M3 - Article

VL - 155

SP - 57

EP - 71

JO - Monatshefte fur Chemie

JF - Monatshefte fur Chemie

SN - 0026-9247

IS - 1

ER -

ID: 52284396