Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry
ISSN: 0975-413X
Nada A Ismail
Materials Science and Nanotechnology Department, Faculty of Postgraduate Studies for Advanced Sciences, Beni-Suef University, Beni-Suef, EgyptPublications
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Research Article
Effect of Na, K, Ca, Mg, Fe and Zn on the Structure and Physical Parameters of Protein
Author(s): Hadeer KE Mohamed, Sara M Moatmed, Gehad AR Mabrouk, Sara M Foly, Amal S Abd El-Aal, Amani S Abd el kareem, Zeinab E-E Abd Elazem, Fatma I Ali, Rahma A Abdelhay, Romissaa M Mohammed, Alyaa S Garhy, Nada A Ismail, Rana A Sayed, Suzan E Abd elhafiz and Medhat Ibrahim
The amino acid alanine is choosen as a model molecule for protein structure. To study the effect of metals upon protein Na, K, Ca, Mg, Fe and Zn were respectively coordinated to alanine through the H-bonding of Carboxyl group. Both Na and K are coordinated with one alanine unit while Ca, Mg, Fe and Zn are coordinated with two alanine units. Calculations are conducted with density functional theory at B3LYP/6-31g(d,p) level of theory. The geometrical parameters are calculated including bond lengths and bond angle of COOH group. The total dipole moment, HOMO/LUMO band gap energy and C=O vibration of COOH group are also calculated. Results indicate that, the bond length LC-O is decreased while LC=O and LO-H are increased, a shift in the characteristic band of carboxyl group (C=O) toward lower wavenumbers is recorded. The total dipole moment and band gap energ.. Read More»
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