Synthesis, Crystals Structures, Dft and Anticancer Activities of Polycyclic Heterocyclic Quinones DOI

Zhiyong Huang,

Yao Cheng,

Jiaohong Xu

et al.

Published: Jan. 1, 2024

Six polycyclic heterocyclic quinones (PHQs) and one unexpected product (compound 6) are synthesized in this work their structures all approved by 1HNMR, 13CNMR HRMS. Four crystal of the seven products obtained. In work, weak interactions these crystals divided as hydrogen bond, n-π interaction, π-π stacking σ-π interaction halogen bond interaction. Since various often co-occur interactions, "Hydrogen atom substitution" method is used to separate calculate energies mechanisms based on NBO analysis. Although both electrostatic orbital important it seems that plays key role. Whether an electrons donor or acceptor, orientation most determines extent overlap. Both energy level electron population number play role bonds interactions. Among have largest least energies, respectively. addition, negative hyperconjugation effects nitrogen atoms significant calculated PHQs, disappear with disappearance lone pair atom. The (or oxygen) compress length covalent nearby, but usually does not destroy conjugative system nearby. However, steric repulsive effect N-H opposite

Language: Английский

Designing Dpp-4 Inhibitors: Synthesis, Characterization, in Silico & in Vitro Evaluation, and Theoretical Calculation of Flexible Compounds Linked Via Ortho Xylyl Spacers DOI
Ashish Kumar Tewari,

Vipin Kumar,

Manisha Nidhar

et al.

Published: Jan. 1, 2025

Language: Английский

Citations

0
Comprehensive Computational and Spectroscopic Investigation of Amide-Functionalized Aminomethylferrocene: A Promising Antiproliferative Agent, Dft, Molecular Docking, and Molecular Dynamics Simulations Profiling DOI

Bhaveshkumar B. Makwana,

Heena A. Parmar,

Umesh P. Tarpada

et al.

Published: Jan. 1, 2025

Language: Английский

Citations

0
Synthesis, crystals structures, DFT, and anticancer activities of polycyclic heterocyclic quinones DOI

Zhiyong Huang,

Yao Cheng,

Jiaohong Xu

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1321, P. 139788 - 139788

Published: Aug. 24, 2024

Language: Английский

Citations

1
Ultrasound-assisted ring opening of epoxides in HFIP: THF: Synthesis, characterization, computational studies and molecular docking of novel 2‑hydroxy dithiocarbamates DOI
Vishal Sharma,

Manisha Nidhar,

Muhammad Sheraj

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1318, P. 139212 - 139212

Published: July 6, 2024

Language: Английский

Citations

1
Synthesis, Crystals Structures, Dft and Anticancer Activities of Polycyclic Heterocyclic Quinones DOI

Zhiyong Huang,

Yao Cheng,

Jiaohong Xu

et al.

Published: Jan. 1, 2024

Six polycyclic heterocyclic quinones (PHQs) and one unexpected product (compound 6) are synthesized in this work their structures all approved by 1HNMR, 13CNMR HRMS. Four crystal of the seven products obtained. In work, weak interactions these crystals divided as hydrogen bond, n-π interaction, π-π stacking σ-π interaction halogen bond interaction. Since various often co-occur interactions, "Hydrogen atom substitution" method is used to separate calculate energies mechanisms based on NBO analysis. Although both electrostatic orbital important it seems that plays key role. Whether an electrons donor or acceptor, orientation most determines extent overlap. Both energy level electron population number play role bonds interactions. Among have largest least energies, respectively. addition, negative hyperconjugation effects nitrogen atoms significant calculated PHQs, disappear with disappearance lone pair atom. The (or oxygen) compress length covalent nearby, but usually does not destroy conjugative system nearby. However, steric repulsive effect N-H opposite

Language: Английский

Citations

0