3D-QSAR, Molecular Docking and Molecular Dynamics Studies of 2,4- Diarylaminopyrimidine Analogues (DAAP Analogues) as Potent ALK Inhibitors

Wu, Fulong; Lv, Qianqian; Wang, Zhonghua; Li, Dandan; Peng, Peng; Yin, Yan; Cui, Siheng; Wu, Fanhong

doi:10.2174/1570180813666160930162831

Cited by 3 publications

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“…In the chiral biosystems, van der Waals’ interaction may be a main contribution to intermolecular interaction between chiral chemicals and biomolecules, [25a,26] The disparities of van der Waals energy using chiral metal complexes could help to disclose the different effects on polymerase reaction systems. The result showed that the van der Waals energies of the enantiomeric complexes were significantly different for K[Co(edta)] ⋅ 2H 2 O (Λ‐K[Co(edta)] ⋅ 2H 2 O: −7.284 kcal/mol, Δ‐K[Co(edta)] ⋅ 2H 2 O: −20.088 kcal/mol) and [Co(en) 3 ]I 3 ⋅ H 2 O (Λ‐[Co(en) 3 ]I 3 ⋅ H 2 O: −13.884 kcal/mol, Δ‐[Co(en) 3 ]I 3 ⋅ H 2 O: −32.109 kcal/mol), whereas the energies of the chiral complexes of cis‐[CoBr(NH 3 )(en) 2 ]Br 2 were approximate (Λ‐ cis‐[CoBr(NH 3 )(en) 2 ]Br 2 : −17.740 kcal/mol, Δ‐cis‐[CoBr(NH 3 )(en) 2 ]Br 2 : −16.444 kcal/mol) (Table 2).…”

Section: Resultsmentioning

confidence: 99%

Insight into the Stereocontrol of DNA Polymerase‐Catalysed Reaction by Chiral Cobalt Complexes

et al. 2022

Adv Synth Catal

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Enantiomers of chiral substances typically have distinct biological activities, thus, the explorations of biochemical processes at the enantiomeric level has very high significance. This study investigated DNA polymerase-catalyzed reaction modulated by various types of chiral cobalt complexes. The experimental data showed that polymerase reactions were inhibited or accelerated in the presence of KMore importantly, the stereocontrol of bioreactivity was found to be different for the enantiomers, which was reflected in their ability to bind to the polymerase reaction system. The docking simulation illustrated that the acceleration or inhibition of polymerase reaction could be correlated with diverse electrostatic energy induced by the attached metal chelates, whereas the different stereocontrol of bioreactivity for the enantiomers was attributed to a discrepancy of Van der Waals interactions between the enantiomer and polymerase catalytic sites.

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Section: Resultsmentioning

confidence: 99%

Insight into the Stereocontrol of DNA Polymerase‐Catalysed Reaction by Chiral Cobalt Complexes

et al. 2022

Adv Synth Catal

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Synthesis, crystal and molecular structure, vibrational spectroscopic, DFT and molecular docking of 4-(2-chlorobenzyl)-1-(4‑hydroxy-3- ((4-hydroxypiperidin-1-yl) methyl-5-methoxyphenyl)-[1,2,4] triazolo [4,3-a] quinazolin-5(4H)-one

Zheng

et al. 2022

Journal of Molecular Structure

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Latest perspectives of orally bioavailable 2,4-diarylaminopyrimidine analogues (DAAPalogues) as anaplastic lymphoma kinase inhibitors: discovery and clinical developments

et al. 2018

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3D-QSAR, Molecular Docking and Molecular Dynamics Studies of 2,4- Diarylaminopyrimidine Analogues (DAAP Analogues) as Potent ALK Inhibitors

Cited by 3 publications

References 0 publications

Insight into the Stereocontrol of DNA Polymerase‐Catalysed Reaction by Chiral Cobalt Complexes

Insight into the Stereocontrol of DNA Polymerase‐Catalysed Reaction by Chiral Cobalt Complexes

Synthesis, crystal and molecular structure, vibrational spectroscopic, DFT and molecular docking of 4-(2-chlorobenzyl)-1-(4‑hydroxy-3- ((4-hydroxypiperidin-1-yl) methyl-5-methoxyphenyl)-[1,2,4] triazolo [4,3-a] quinazolin-5(4H)-one

Latest perspectives of orally bioavailable 2,4-diarylaminopyrimidine analogues (DAAPalogues) as anaplastic lymphoma kinase inhibitors: discovery and clinical developments

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