Conformational, Reactivity Analysis, Wavefunction-Based Properties, Molecular Docking and Simulations of a Benzamide Derivative with Potential Antitumor Activity-DFT and MD Simulations-Reference-Cited by-同舟云学术

Conformational, Reactivity Analysis, Wavefunction-Based Properties, Molecular Docking and Simulations of a Benzamide Derivative with Potential Antitumor Activity-DFT and MD Simulations

Published:2022-02-16 Issue:3 Volume:43 Page:2015-2031
ISSN:1040-6638
Container-title:Polycyclic Aromatic Compounds
language:en
Short-container-title:Polycyclic Aromatic Compounds

Author:

Al-Otaibi Jamelah S.¹,Mary Y. Sheena²,Mary Y. Shyma²,Thirunavukkarasu M.³⁴,Trivedi Ravi⁵,Chakraborty Brahmananda⁶⁷

Affiliation:

1. Department of Chemistry, College of Science, Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia

2. Thushara, Kollam, Kerala, India

3. Department of Physics, Indo-American College, Cheyyar, Tamil Nadu, India

4. Department of Physics, Thiru A. Govindasamy Govt. Arts College, Tindivanam, Tamil Nadu, India

5. Department of Physics, Indian Institute of Technology, Mumbai, India

6. High Pressure and Synchrotron Radiation Physics Division, Bhabha Atomic Research Centre, Mumbai, India

7. Homi Bhabha National Institute, Mumbai, India

Publisher

Informa UK Limited

Subject

Materials Chemistry,Organic Chemistry,Polymers and Plastics

Link

https://www.tandfonline.com/doi/pdf/10.1080/10406638.2022.2039229

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4. Synthesis, DFT calculations and cyclic voltammetry analysis of new heterocyclic green dyes: 2-(5-Hydroxyimino-1-alkyl-4,5-dihydro-1H-4-indazolyliden)-2-arylacetonitriles

5. Pyrazolo[4,3-a]quinindoline as a new highly fluorescent heterocyclic system: Design, synthesis, spectroscopic characterization and DFT calculations

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