Molecular Docking and Molecular Dynamics Simulations Discover Curcumin Analogue as a Plausible Dual Inhibitor for SARS-CoV-2
Rampogu et al.
, Molecular Docking and Molecular Dynamics Simulations Discover Curcumin Analogue as a Plausible Dual Inhibitor..
, International Journal of Molecular Sciences, doi:10.3390/ijms23031771
In Silico molecular dynamics simulation study finding a curcumin analogue (curA) as a promising dual inhibitor for SARS-CoV-2.
Rampogu et al., 4 Feb 2022, peer-reviewed, 5 authors.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
Abstract: International Journal of
Molecular Docking and Molecular Dynamics Simulations
Discover Curcumin Analogue as a Plausible Dual Inhibitor
Shailima Rampogu 1,2,† , Gihwan Lee 1,† , Jun Sung Park 2,† , Keun Woo Lee 1, * and Myeong Ok Kim 2, *
Citation: Rampogu, S.; Lee, G.; Park,
J.S.; Lee, K.W.; Kim, M.O. Molecular
Docking and Molecular Dynamics
Simulations Discover Curcumin
Analogue as a Plausible Dual
Inhibitor for SARS-CoV-2. Int. J. Mol.
Sci. 2022, 23, 1771. https://doi.org/
Division of Life Sciences, Division of Applied Life Science (BK21 Plus), Research Institute of Natural
Science (RINS), Gyeongsang National University (GNU), 501 Jinju-daero, Jinju 52828, Korea;
firstname.lastname@example.org (S.R.); email@example.com (G.L.)
Division of Life Science and Applied Life Science (BK21 FOUR), College of Natural Sciences, Gyeongsang
National University, Jinju 52828, Korea; firstname.lastname@example.org
Correspondence: email@example.com (K.W.L.); firstname.lastname@example.org (M.O.K.)
These authors contributed equally to this work.
Abstract: Recently, the world has been witnessing a global pandemic with no effective therapeutics
yet, while cancer continues to be a major disease claiming many lives. The natural compound
curcumin is bestowed with multiple medicinal applications in addition to demonstrating antiviral and
anticancer activities. In order to elucidate the impact of curcumin on COVID-19 and cancer, the current
investigation has adapted several computational techniques to unfold its possible inhibitory activity.
Accordingly, curcumin and similar compounds and analogues were retrieved and assessed for their
binding affinities at the binding pocket of SARS-CoV-2 main protease and DDX3. The best binding
pose was escalated to molecular dynamics simulation (MDS) studies to assess the time dependent
stability. Our findings have rendered one compound that has demonstrated good molecular dock
score complemented by key residue interactions and have shown stable MDS results inferred by root
mean square deviation (RMSD), radius of gyration (Rg), binding mode, hydrogen bond interactions,
and interaction energy. Essential dynamics results have shown that the systemadapts minimum
energy conformation to attain a stable state. The discovered compound (curA) could act as plausible
inhibitor against SARS-CoV-2 and DDX3. Furthermore, curA could serve as a chemical scaffold for
designing and developing new compounds.
Keywords: natural compound analogues; main protease; SARS-CoV-2; DDX3; dual inhibitor
Academic Editors: Priyanka Banerjee
and Robert Preissner
Received: 1 January 2022
Accepted: 27 January 2022
Published: 4 February 2022
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