Concepedia

Synthesis, crystal structure, DFT calculations, Hirshfeld surface analysis, energy frameworks, molecular dynamics and docking studies of novel isoxazolequinoxaline derivative (IZQ) as anti-cancer drug

Nadeem Abad, Hamdi Hamid Sallam, Fares Hezam Al-Ostoot, Hussien Ahmed Khamees, Sultan A. Al-horaibi, Sridhar M.A., Shaukath Ara Khanum, M. Mahendra, Mohamed El Hafi, Joel T. Mague,

Journal of Molecular Structure · 2021 · 81 citations · 49 references

DOI

Concepts

References

49

<i>SHELXT</i>– Integrated space-group and crystal-structure determination

George M. Sheldrick · Acta Crystallographica Section A Foundations and Advances · 2014 · 28.6K citations · Full text

, , +16

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

Garrett M. Morris, Ruth Huey, William Lindstrom et al. · Journal of Computational Chemistry · 2009 · 25K citations · Full text

, , +13

Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function

Garrett M. Morris, David S. Goodsell, Robert S. Halliday et al. · Journal of Computational Chemistry · 1998 · 10.8K citations

, , +17

<i>Mercury CSD 2.0</i>– new features for the visualization and investigation of crystal structures

Clare F. Macrae, Ian Bruno, James A. Chisholm et al. · Journal of Applied Crystallography · 2008 · 8.8K citations

, , +14

Patterns in Hydrogen Bonding: Functionality and Graph Set Analysis in Crystals

Joel Bernstein, R. Davis, Liat Shimoni et al. · Angewandte Chemie International Edition in English · 1995 · 8.2K citations

, , +16