MOLECULAR DYNAMICS STUDY OF DIVALENT CADMIUM AND LEAD BOUND TO HUMAN CARDIAC TROPONIN C (WT CYS 35, 84)
Author
Contreras, Melany
Abstract
Toxic metals such as Cd and Pb present a threat to public health, as they can cause cognitive
disorders, various cancers, and heart disease through molecular ion mimicry. Divalent Cd2+ and
Pb2+ ions can bind to human cardiac troponin C (hcTnC), a Ca2+ binding protein responsible for
heart muscle contraction, to cause Cd and Pb toxicity. The mechanism and the thermodynamics in
which they bind to hcTnC, however, remain unclear. Molecular Dynamics (MD) simulations were
performed for hcTnC wild-type bound to Ca2+, Cd2+, and Pb2+ using AMBER 18 in order to obtain
free binding energies. This study suggests that Cd2+ and Pb2+ binding to hcTnC is
thermodynamically favorable and that Cd2+ thermodynamically and structurally mimics Ca2+
binding to hcTnC. Furthermore, Cys residues located in positions 35 and 84 do not appear to
participate in Cd2+ and Pb2+ coordination as they are at least 4 angstroms away from any metal ion.
Obtaining thermodynamic information on Cd2+ and Pb2+ binding to hcTnC may provide insight
into the basis of Cd and Pb metal toxicity.
Subject
Date
2022-05-06
Citation:
APA:
Contreras, Melany.
(May 2022).
MOLECULAR DYNAMICS STUDY OF DIVALENT CADMIUM AND LEAD BOUND TO HUMAN CARDIAC TROPONIN C (WT CYS 35, 84)
(Honors Thesis, East Carolina University). Retrieved from the Scholarship.
(http://hdl.handle.net/10342/10858.)
MLA:
Contreras, Melany.
MOLECULAR DYNAMICS STUDY OF DIVALENT CADMIUM AND LEAD BOUND TO HUMAN CARDIAC TROPONIN C (WT CYS 35, 84).
Honors Thesis. East Carolina University,
May 2022. The Scholarship.
http://hdl.handle.net/10342/10858.
May 09, 2024.
Chicago:
Contreras, Melany,
“MOLECULAR DYNAMICS STUDY OF DIVALENT CADMIUM AND LEAD BOUND TO HUMAN CARDIAC TROPONIN C (WT CYS 35, 84)”
(Honors Thesis., East Carolina University,
May 2022).
AMA:
Contreras, Melany.
MOLECULAR DYNAMICS STUDY OF DIVALENT CADMIUM AND LEAD BOUND TO HUMAN CARDIAC TROPONIN C (WT CYS 35, 84)
[Honors Thesis]. Greenville, NC: East Carolina University;
May 2022.
Collections
Publisher
East Carolina University