Crystal structure, Hirshfeld surface and DFT computations, along with molecular docking investigations of a new pyrazole as a tyrosine kinase inhibitor

Chalkha, Mohammed; Hassani, Anouar Ameziane el; Nakkabi, Asmae; Tüzün, Burak; Bakhouch, Mohamed; Benjelloun, Adil Touimi; Sfaira, M.; Saadi, Mohamed; Ammari, Lahcen El; Yazidi, Mohamed El

doi:10.1016/j.molstruc.2022.134255

Cited by 31 publications

(11 citation statements)

References 65 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Molecular docking of DHFP with EGFR tyrosine kinase was studied. The 3D crystal structure of EGFR tyrosine kinase was taken from Protein Data Bank (PDB ID:1M17) [ 43 , 44 ]. Water molecules were removed, and polar hydrogens and Kollman United charges were added as the biomolecule was prepared for docking.…”

Section: Methodsmentioning

confidence: 99%

Novel N-benzyl-2-oxo-1,2-dihydrofuro [3,4-d]pyrimidine-3(4H)-carboxamide as anticancer agent: Synthesis, drug-likeness, ADMET profile, DFT and molecular modelling against EGFR target

Yılmaz

Uluçam

2023

Heliyon

View full text Add to dashboard Cite

Section: Methodsmentioning

confidence: 99%

Novel N-benzyl-2-oxo-1,2-dihydrofuro [3,4-d]pyrimidine-3(4H)-carboxamide as anticancer agent: Synthesis, drug-likeness, ADMET profile, DFT and molecular modelling against EGFR target

Yılmaz

Uluçam

2023

Heliyon

View full text Add to dashboard Cite

“…Diverse C-C, C-N and C-O bond-formation methods play important roles in organic synthesis. The reaction scopes have also been greatly expanded, employing these methods in different fields of chemistry, in both academia and industry (C ¸elik et al, 2023;Chalkha et al, 2023;Tapera et al, 2022;Gurbanov et al, 2020;Zubkov et al, 2018). The pyridine moiety is a widespread structural motif that can be found in various natural products and pharmacologically active compounds.…”

Section: Chemical Contextmentioning

confidence: 99%

Crystal structure and Hirshfeld surface analysis of 2-amino-6-[(1-phenylethyl)amino]-4-(thiophen-2-yl)pyridine-3,5-dicarbonitrile

Naghiyev¹,

Khrustalev²,

Asadov³

et al. 2023

Acta Cryst E

View full text Add to dashboard Cite

In the title compound, C19H15N5S, the thiophene ring is disordered in a 0.6:0.4 ratio by an approximate 180° rotation of the ring around the C—C bond linking it to the pyridine ring. In the crystal, the molecules are linked by N—H...N hydrogen bonds into dimers with an R 2 2(12) motif, forming chains along the b-axis direction. These chains are connected to each other by further N—H...N hydrogen bonds, forming a three-dimensional network. Furthermore, N—H...π and π–π [centroid–centroid separations = 3.899 (8) and 3.7938 (12) Å] interactions also contribute to the crystal cohesion. A Hirshfeld surface analysis indicated that the most important contributions to the surface contacts are from H...H (46.1%), N...H/H...N (20.4%) and C...H/H...C (17.4%) interactions.

show abstract

“…The various carbon-carbon bond-formation techniques play important roles in organic chemistry (Celik et al, 2023;Chalkha et al, 2023;Tapera et al, 2022). Xanthene derivatives have broad applications in medicine as a result of their antiinflammatory, antibacterial, antiviral, antifungal, anti-depressant, antiplasmodial and anti-malarial activity (Maia et al, 2021).…”

Section: Chemical Contextmentioning

confidence: 99%

Crystal structure and Hirshfeld surface analysis of 2,2′-[(3,5-di-tert-butyl-4-hydroxyphenyl)methanediyl]bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one)

Khalilov¹,

Khrustalev²,

Aleksandrova³

et al. 2023

Acta Cryst E

View full text Add to dashboard Cite

In the title compound, C31H44O5, molecules are connected by O—H...O and C—H...O hydrogen bonds, forming hydrogen-bonded zigzag chains running along the b axis and parallel to the (001) plane. The molecular packing is stabilized by van der Waals interactions between these chains along the a and c axes. The intermolecular interactions in the crystal structure were quantified and analysed using Hirshfeld surface analysis.

show abstract

Crystal structure, Hirshfeld surface and DFT computations, along with molecular docking investigations of a new pyrazole as a tyrosine kinase inhibitor

Cited by 31 publications

References 65 publications

Novel N-benzyl-2-oxo-1,2-dihydrofuro [3,4-d]pyrimidine-3(4H)-carboxamide as anticancer agent: Synthesis, drug-likeness, ADMET profile, DFT and molecular modelling against EGFR target

Novel N-benzyl-2-oxo-1,2-dihydrofuro [3,4-d]pyrimidine-3(4H)-carboxamide as anticancer agent: Synthesis, drug-likeness, ADMET profile, DFT and molecular modelling against EGFR target

Crystal structure and Hirshfeld surface analysis of 2-amino-6-[(1-phenylethyl)amino]-4-(thiophen-2-yl)pyridine-3,5-dicarbonitrile

Crystal structure and Hirshfeld surface analysis of 2,2′-[(3,5-di-tert-butyl-4-hydroxyphenyl)methanediyl]bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one)

Contact Info

Product

Resources

About