Molecular Docking Identification for the efficacy of Some Zinc Complexes with Chloroquine and Hydroxychloroquine against Main Protease of COVID-19
Hussein et al.,
Molecular Docking Identification for the efficacy of Some Zinc Complexes with Chloroquine and..,
Journal of Molecular Structure, doi:10.1016/j.molstruc.2021.129979
Molecular dynamics analysis recommending Zn (CQ) Cl2(H2O) and Zn (HCQ) Cl2(H2O) as potential inhibitors for COVID-19 Mpro. Zn (HCQ) Cl2(H2O) exhibited a strong binding to the main protease receptor, forming eight hydrogen bonds.
Hussein et al., 25 Jan 2021, peer-reviewed, 2 authors.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
Abstract: Journal of Molecular Structure 1231 (2021) 129979
Contents lists available at ScienceDirect
Journal of Molecular Structure
journal homepage: www.elsevier.com/locate/molstr
Molecular docking identification for the efficacy of some zinc
complexes with chloroquine and hydroxychloroquine against main
protease of COVID-19
R.K. Hussein a,∗, H.M. Elkhair a,b
a
b
Imam Mohammad Ibn Saud Islamic University (IMSIU), College of Science, Physics department, P.O. Box 90950, Riyadh 11623, Saudi Arabia
Department of Physics, Al Neelain University, P. O. Box 12702, Khartoum 11121, Sudan
a r t i c l e
i n f o
Article history:
Received 31 July 2020
Revised 18 January 2021
Accepted 19 January 2021
Available online 25 January 2021
Keywords:
COVID-19
Chloroquine
Hydroxychloroquine
Zinc complexes: molecular docking
Molecular dynamics
a b s t r a c t
Vast amount of research has been recently conducted to discover drugs for efficacious treatment of
corona virus disease 2019 (COVID-19). The ambiguity about using Chloroquine/ Hydroxychloroquine to
treat this illness was a springboard towards new methods for improving the adequacy of these drugs.
The effective treatment of COVID-19 using Zinc complexes as add-on to Chloroquine/ Hydroxychloroquine
has received major attention in this context. The current studies have shed a light on molecular docking and molecular dynamics methodologies as powerful techniques in establishing therapeutic strategies
to combat COVID-19 pandemic. We are proposing some zinc compounds coordination to Chloroquine/
Hydroxychloroquine in order to enhance their activity. The molecular docking calculations showed that
Zn(QC)Cl2(H2O) has the least binding energy -7.70 Kcal /mol then Zn(HQC)Cl2(H2O) -7.54 Kcal /mol. The
recorded hydrogen bonds were recognized in the strongest range of H Bond category distances. Identification of binding site interactions revealed that the interaction of Zn(QC)Cl2(H2O)with the protease
of COVID-19 results in three hydrogen bonds, while Zn(HQC)Cl2(H2O) exhibited a strong binding to the
main protease receptor by forming eight hydrogen bonds. The dynamic behavior of the proposed complexes was revealed by molecular dynamics simulations. The outcomes obtained from Molecular dynamics calculations approved the stability of Mpro-Zn(CQ/HCQ)Cl2H2O systems. These findings recommend
Zn (CQ) Cl2H2O and Zn (HCQ) Cl2H2O as potential inhibitors for COVID-19 Mpro.
© 2021 Elsevier B.V. All rights reserved.
Please send us corrections, updates, or comments. Vaccines and
treatments are complementary. All practical, effective, and safe means should
be used based on risk/benefit analysis. No treatment, vaccine, or intervention
is 100% available and effective for all current and future variants. We do not
provide medical advice. Before taking any medication, consult a qualified
physician who can provide personalized advice and details of risks and
benefits based on your medical history and situation.
FLCCC and
WCH
provide treatment protocols.
Submit