Concepedia

An <i>in-silico</i> analysis of ivermectin interaction with potential SARS-CoV-2 targets and host nuclear importin α

Faizul Azam, Ismail M. Taban, Eltayeb E. M. Eid, Muzaffar Iqbal, Ozair Alam, Shamshir Khan, Danish Mahmood, Md Jamir Anwar, Habibullah Khalilullah, Mohd Masih Uzzaman Khan

Journal of Biomolecular Structure and Dynamics · 2020 · 44 citations · 49 references

DOIFull text

Open access

Concepts

Abstract

exploration of the potential targets and their interaction profile with IVM can assist experimental studies as well as designing of COVID-19 drugs. Communicated by Ramaswamy H. Sarma.

References

49

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

Oleg Trott, Arthur J. Olson · Journal of Computational Chemistry · 2009 · 37.1K citations · Full text

, , +17

Canonical dynamics: Equilibrium phase-space distributions

William G. Hoover · Physical review. A, General physics · 1985 · 23.3K citations

, , +14

Open Babel: An open chemical toolbox

Noel M. O’Boyle, Michael Banck, Craig A. James et al. · Journal of Cheminformatics · 2011 · 11.1K citations · Full text

, , +9

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

Constant pressure molecular dynamics algorithms

Glenn Martyna, Douglas J. Tobias, Michael L. Klein · The Journal of Chemical Physics · 1994 · 5.9K citations

, , +13