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 DOI Creative Commons

Tigba Taskin-Toka,

Damir A. Safin

Research Square (Research Square), Journal Year: 2023, Volume and Issue: unknown

Published: July 18, 2023

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 Pym-2-cia TPymT, were computationally studied. The strcutures of all the reported compounds optimized by DFT calculations reveal their fine features (electronic optical). ADMET properties 2-CN-Pym, TPymT also predicted using a set on-line tools (SwissADME, BOILED-Egg ProTox-II). Potential inhibition activity toward series SARS-CoV-2 proteins was studied molecular docking approach, revealed that both best inhibitors RdRp-RNA, while exhibits nonstructural protein 14 (N7-MTase).

Language: Английский

A novel coumarin-triazole-thiophene hybrid: synthesis, characterization, ADMET prediction, molecular docking and molecular dynamics studies with a series of SARS-CoV-2 proteins DOI Open Access

Rebaz Anwar Omar,

Pelin Koparır, Kamuran Saraç

et al.

Journal of Chemical Sciences, Journal Year: 2023, Volume and Issue: 135(1)

Published: Jan. 18, 2023

Language: Английский

Citations

46
Synthesis, Characterization and Computational Analysis of Thiophene-2,5-Diylbis((3-Mesityl-3-Methylcyclobutyl)Methanone) DOI
Pelin Koparır,

Rebaz Anwar Omar,

Kamuran Saraç

et al.

Polycyclic aromatic compounds, Journal Year: 2022, Volume and Issue: 43(7), P. 6107 - 6125

Published: Aug. 22, 2022

Language: Английский

Citations

39
A novel cyclobutane-derived thiazole–thiourea hybrid with a potency against COVID-19 and tick-borne encephalitis: synthesis, characterization, and computational analysis DOI

Rebaz Anwar Omar,

Pelin Koparır, Metin Koparır

et al.

Journal of Sulfur Chemistry, Journal Year: 2023, Volume and Issue: 45(1), P. 120 - 137

Published: Sept. 22, 2023

AbstractIn the present contribution, a novel cyclobutane-derived thiazole–thiourea hybrid 1-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)−3-(p-tolyl)thiourea (1), which was readily fabricated from addition of p-isothiocyanatotoluene to 4-(3-methyl-3-phenylcyclobutyl)thiazol-2-amine, is reported. The formation 1 firmly confirmed by means elemental analysis, and IR 1H NMR spectroscopy. Theoretical DFT-based computations were additionally applied reveal structure electronic features title compound. chemical activity estimated reactivity descriptors MEP surface. ADMET properties reported compound predicted in silico using online services. Potential inhibition series SARS-CoV-2 tick-borne encephalitis proteins studied molecular docking, which, turn, allowed ligand efficiency scores for resulting protein–1 complexes. It established that exhibits best against Nonstructural protein 14 (N7-MTase) virus (TBEV) glycoprotein amongst TBE proteins, respectively.KEYWORDS: Cyclobutanethiazolethioureasynthesiscomputational studymolecular docking Disclosure statementNo potential conflict interest author(s).

Language: Английский

Citations

27
In silico analyses of betulin: DFT studies, corrosion inhibition properties, ADMET prediction, and molecular docking with a series of SARS-CoV-2 and monkeypox proteins DOI Open Access
Tatyana M. Burkhanova,

Alena I. Krysantieva,

Maria G. Babashkina

et al.

Structural Chemistry, Journal Year: 2022, Volume and Issue: 34(4), P. 1545 - 1556

Published: Oct. 27, 2022

Language: Английский

Citations

36
DFT, ADMET, molecular docking and molecular dynamics studies of pyridoxal DOI Open Access

Nadezhda A. Garkusha,

Oksana P. Anikeeva,

İmren Bayıl

et al.

Journal of the Indian Chemical Society, Journal Year: 2023, Volume and Issue: 100(3), P. 100926 - 100926

Published: Jan. 31, 2023

Language: Английский

Citations

22
N'-isonicotinoylpicolinohydrazonamide: Synthesis, crystal structure, DFT and ADMET studies, and in silico inhibition properties toward a series of COVID-19 proteins DOI Open Access
Isabel García‐Santos, A. Castiñeiras, Bagher Eftekhari‐Sis

et al.

Polyhedron, Journal Year: 2023, Volume and Issue: 235, P. 116362 - 116362

Published: March 1, 2023

Language: Английский

Citations

18
Structural and in silico studies of 2-pyridyl-decorated 2-amino-1,3,5-triazine with a potency against SARS-CoV-2 proteins DOI Creative Commons
Damir A. Safin

Comptes Rendus Chimie, Journal Year: 2024, Volume and Issue: 27(G1), P. 153 - 166

Published: June 24, 2024

Computational studies of 2-amino-4,6-bis(2-pyridyl)-1,3,5-triazine (NH2Py2T), which is interest both as a ligand for coordination chemistry and precursor further functionalization due to the presence NH2 functionality, are reported. Three isomeric structures were considered. Descriptors potential corrosion inhibition properties series metals used in implants examined by DFT calculations. ADMET estimated using set online tools. Potential toward number SARS-CoV-2 proteins investigated molecular docking, showed best binding score with Nsp3-MES. Stability complexes NH2Py2T considered was also studied dynamics simulations, that complex Mpro most stable, while PLpro unstable. Supplementary Materials: material this article supplied separate file: crchim-290-suppl.pdf Des études silico du qui est intéressant à la fois comme pour chimie de et précurseur une fonctionnalisation ultérieure en raison présence fonction NH2, sont rapportées. Trois isomériques ont été considérées. Les descripteurs les propriétés potentielles d'inhibition série métaux utilisés dans examinés par des calculs DFT. estimées l'aide d'un ensemble d'outils ligne. potentielle l'égard certain nombre protéines étudiées amarrage moléculaire, donné le meilleur liaison avec protéine non structurale 3 (Nsp3_range 207-379-MES). La stabilité concernées également étudiée simulations dynamique montré que complexe plus tandis instable. Compléments : compléments fournis cet fichier séparé

Citations

7
A novel tetrazole–1,8-naphthyridine–amide hybrid: First structurally characterized tetrazolo[1,5-a]-derivative of naphthyridines with a luminescence activity, potency against COVID-19, and anticancer activity DOI
Suman Adhikari,

Sourav Nath,

Tanushree Sen

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1321, P. 139803 - 139803

Published: Aug. 27, 2024

Language: Английский

Citations

6
A Novel Ambroxol-Derived Tetrahydroquinazoline with a Potency against SARS-CoV-2 Proteins DOI Open Access

Alena I. Krysantieva,

Julia К. Voronina, Damir A. Safin

et al.

International Journal of Molecular Sciences, Journal Year: 2023, Volume and Issue: 24(5), P. 4660 - 4660

Published: Feb. 28, 2023

We report synthesis of a novel 1,2,3,4-tetrahydroquinazoline derivative, named 2-(6,8-dibromo-3-(4-hydroxycyclohexyl)-1,2,3,4-tetrahydroquinazolin-2-yl)phenol (1), which was obtained from the hydrochloride 4-((2-amino-3,5-dibromobenzyl)amino)cyclohexan-1-ol (ambroxol hydrochloride) and salicylaldehyde in EtOH. The resulting compound produced form colorless crystals composition 1∙0.5EtOH. formation single product confirmed by IR 1H spectroscopy, single-crystal powder X-ray diffraction, elemental analysis. molecule 1 contains chiral tertiary carbon 1,2,3,4-tetrahydropyrimidine fragment crystal structure 1∙0.5EtOH is racemate. Optical properties were revealed UV-vis spectroscopy MeOH it established that absorbs exclusively UV region up to about 350 nm. exhibits dual emission spectra bands at 340 446 nm upon excitation 300 360 nm, respectively. DFT calculations performed verify as well electronic optical 1. ADMET R-isomer evaluated using SwissADME, BOILED-Egg, ProTox-II tools. As evidenced blue dot position BOILED-Egg plot, both human blood-brain barrier penetration gastrointestinal absorption are positive with PGP effect on molecule. Molecular docking applied examine influence structures S-isomer series SARS-CoV-2 proteins. According analysis results, isomers found be active against all proteins best binding affinities Papain-like protease (PLpro) nonstructural protein 3 (Nsp3_range 207-379-AMP). Ligand efficiency scores for inside sites also compared initial ligands. dynamics simulations evaluate stability complexes complex highly unstable, while other stable.

Language: Английский

Citations

13
Ligand-dictated planar versus bent nickel(II) chelates of the Schiff bases: Synthesis, crystal structures, optical properties, DFT and molecular docking studies DOI
Elizaveta V. Panova, Julia К. Voronina, Damir A. Safin

et al.

Inorganic Chemistry Communications, Journal Year: 2024, Volume and Issue: 166, P. 112407 - 112407

Published: April 9, 2024

Language: Английский

Citations

4