Molecular Docking , Electronica, Structural Characterization of Xanthanolides Derivative A: PM3 Model and ADMET. | ||
| Egyptian Journal of Chemistry | ||
| Article 24, Volume 64, Issue 7, July 2021, Pages 3457-3463 PDF (706.28 K) | ||
| Document Type: Original Article | ||
| DOI: 10.21608/ejchem.2021.63311.3364 | ||
| Author | ||
| Zaheda Ahmed Najim* | ||
| Department of Chemistry, College of Education for Pure Science, Mosul University, Mosul, Iraq | ||
| Abstract | ||
| This piece of work is concerned with characterization and studying the overgrown natural products known as Xanthananolide derivatives, by applying quantum mechanical model represented by PM3 (Parametric Method) as a semi-empirical method. Energy minimization was first carried out. The molecular structure with minimized energy was indemnified and assigned as the most stable conformation. The molecular orbital energy HOMO and LUMO are determined and they were used as descriptor for the estimation of the reactivity of the nucleophilic cite.Simulation of ADMET (Absorption Distribution Metabolism Excretion Toxicity) was performed related to skin permeability, blood brain barriers (BBB), binding of protein CYP2D6( cytochrome p4502D6), absorption of gastrointestinal binding. Good oral bioavailability was noted by compound 5. | ||
| Keywords | ||
| Docking; PM3; ADMET | ||
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