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- Title
COMPUTATIONAL CHEMISTRY FOR DOCKING OF SOME DRUGS COMPOUNDS WITH ALANINE.
- Authors
Abid, Jassim Hammad; Al-Abady, Faiz M.; Ibrahim, Ammar A.
- Abstract
Computational prediction of the interaction mechanism for ten drugs were applied in this study. Semi-empirical like (AM1 and PM3), Hartree Fock at basis set [3-21G(d,p), 6-31G(d,p)] and DFT/6-31G(d,p) have been employed to study the physical properties of these drugs compounds and complexation with alanine. The eigenvalues parameters have been determine like the energy level HOMO, LUMO and their differences ELUMO-EHOMO.
- Subjects
EIGENANALYSIS; DRUG interactions; POLYPHARMACY; DRUG side effects; ALANINE
- Publication
Biochemical & Cellular Archives, 2021, Vol 21, Issue 2, p5061
- ISSN
0972-5075
- Publication type
Article