Coordination Compound of Copper(II) with an Isonicotinohydrazide Derivative DOI
Iakov S. Fomenko⧫, I. V. Bakaev,

E. S. Sedykh

et al.

Journal of Structural Chemistry, Journal Year: 2024, Volume and Issue: 65(12), P. 2533 - 2543

Published: Dec. 1, 2024

Language: Английский

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
An extended supramolecular coordination compound produced from PbCl2 and N′-isonicotinoylpicolinohydrazonamide DOI
Isabel García‐Santos,

Tamara Iglesias-Pereiro,

E. Labisbal

et al.

CrystEngComm, Journal Year: 2024, Volume and Issue: 26(9), P. 1252 - 1260

Published: Jan. 1, 2024

Novel complex [Pb( HL′ )Cl 2 ]·MeOH (1·MeOH) was synthesized from an equimolar reaction of N′ -isonicotinoylpicolinohydrazonamide ( HL ) with PbCl , where is a zwitterionic form the protonated 4-pyridyl and deprotonated amide nitrogen atoms.

Language: Английский

Citations

8
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 pyrazinamide-benzenesulfonohydrazide hybrid N'-(phenylsulfonyl)pyrazine-2-carbohydrazonamide: experimental and theoretical insights DOI
Vali Alizadeh, Isabel García‐Santos, A. Castiñeiras

et al.

Tetrahedron, Journal Year: 2024, Volume and Issue: 162, P. 134066 - 134066

Published: May 28, 2024

Language: Английский

Citations

5
Novel 1,2,4-triazolethiol–thiophen Hybrids: Facile Synthesis, Characterization, ADMET Prediction and Molecular Docking DOI
Pelin Koparır,

Rebaz Anwar Omar,

Kamuran Saraç

et al.

Polycyclic aromatic compounds, Journal Year: 2023, Volume and Issue: 44(8), P. 5279 - 5293

Published: Oct. 9, 2023

AbstractIn the present contribution, novel 1,2,4-triazolethiol–thiophene hybrids, namely 4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol (1) and 4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol (2), which were readily fabricated from addition of isothiocyanatoethane or isothiocyanatobenzene, respectively, to thiophene-2-carbohydrazide followed by a KOH solution provoke cyclization 1,2,4-triazole ring. The formation compounds 1 2 was firmly confirmed means elemental analysis, IR, 1H 13C{1H} NMR spectroscopy. DFT-based computations in gas phase additionally applied shed light on structure electronic features title compounds. Theoretical calculations revealed that for both molecules their corresponding thione derivatives, 4-ethyl-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (1') 4-phenyl-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (2'), are 15.00 11.96 kcal/mol, more energetically favorable phase. However, comparison experimental calculated IR spectra testify thiol tautomers solid state DMSO-d6. chemical activity estimated reactivity descriptors MEP surface. ADMET properties reported predicted silico using online services. Potential inhibition series tick-borne encephalitis (TBE) proteins studied molecular docking, which, turn, allowed reveal ligand efficiency scores resulting protein–ligand complexes. It established compound exhibits best against virus Serine protease NS3, while is preferable RNA-stimulated ATPase helicase.Keywords: TriazolethiopheneDFTmolecular docking Disclosure statementNo potential conflict interest authors.

Language: Английский

Citations

11
Methyl- versus ethyl-directed formation of square-planar Cobalt(II) and octahedral Cobalt(III) chelates of the in situ generated schiff bases DOI
Elizaveta V. Panova, Julia К. Voronina, Damir A. Safin

et al.

Polyhedron, Journal Year: 2024, Volume and Issue: 257, P. 117014 - 117014

Published: April 27, 2024

Language: Английский

Citations

4
Interaction of Hydrazonophenylacetaldehyde Oxime with Acetone: Nitrone versus Oxime DOI
Elizaveta V. Panova, Damir A. Safin

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(36)

Published: Sept. 1, 2024

Abstract Detailed experimental and computational studies of the nitrone 3,3‐dimethyl‐6‐phenyl‐2,3‐dihydro‐1,2,4‐triazin‐4‐oxide ( 2 ), which is a cyclized product an open‐chain isomer 2‐phenyl‐2‐(propan‐2‐ylidenehydrazono)acetaldehyde oxime 1 are reported. The isolated compound was characterized by elemental analysis, powder X‐ray diffraction, IR UV‐vis spectroscopy, spectrofluorometry. Electronic properties were elucidated DFT‐based calculations in water, revealed that both compounds pronounced electrophiles. ADMET predicted using SwissADME, includes BOILED‐Egg method, ProTox‐II online tools. Using molecular docking approach, discussed also to actively interact with all studied herein SARS‐CoV‐2 proteins. most activity for established Nonstructural protein 14 (Nsp14_N7‐MTase). Complex Nsp14_N7‐MTase‐ calculated ligand efficiency scores being close Hit.

Language: Английский

Citations

4
Synthesis, characterization and computational studies of a series of the thiazole-thiazolidinone hybrids DOI
Bana Sardar Abdulrahman, Roshna Bahram Nadr, Rebaz Anwar Omer

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 140806 - 140806

Published: Nov. 1, 2024

Language: Английский

Citations

4
Novel N-6-X-3-pyridinoyl-N'-4-chlorophenylthioureas (X = Cl, Me): Synthesis, characterization, computational analysis and in silico biological activity studies DOI
Karzan Mahmood Ahmed,

Rahman Azeez Muhammed,

Rebaz Anwar Omar

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142235 - 142235

Published: March 1, 2025

Language: Английский

Citations

0