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Nucleoside Structure using Ab-Initio Computational Methods
, M.Sc. Thesis Sharif University of Technology ; Tafazzoli, Mohsen (Supervisor)
Abstract
The spin – spin coupling constants have been calculated by the Gaussian 2009 program in order to study the nucleosides conformation. To study the effect of solvent, the calculations were performed in four solvent including water, DMSO, chloroform and Carbon tetrachloride.
Also, the comparison is done on two computing methods including DFT (B3LYP) and HF using 6-311++g** and 6-311g basis set.One bonding (1JC-H), two bonding (2JN-H, 2JC-H) and three bonging coupling constants (3JC-H) have been calculated for unpaired adenosine, thymidine and uridine molecules.Formation of intra-molecular hydrogen bond and electron pair repulsion, respectively, makes the compounds stable and unstable....
Also, the comparison is done on two computing methods including DFT (B3LYP) and HF using 6-311++g** and 6-311g basis set.One bonding (1JC-H), two bonding (2JN-H, 2JC-H) and three bonging coupling constants (3JC-H) have been calculated for unpaired adenosine, thymidine and uridine molecules.Formation of intra-molecular hydrogen bond and electron pair repulsion, respectively, makes the compounds stable and unstable....
Structure and Conformational Study of Drug Compounds using NMR and Ab-initio Calculations
, Ph.D. Dissertation Sharif University of Technology ; Tafazzoli, Mohsen (Supervisor)
Abstract
NMR spectroscopy as a powerful technique is often used to investigate on structural and conformational studies on proteins and drug compounds. In this work, conformations and structural properties of drug compounds and some nucleoside derivations have been studied using advanced NMR techniques including H-H COSY, HMQC, HMBC and NOESY and quantum based calculations.Experimental analysis on Valsartan show that there are two simultaneous conformers (M and m) with unequal population in M-m type solvents and two stable conformers (N and n) in the N-n type solvents. As the results show, different intramolecular hydrogen bond is the reason for stability af all available conformers. In the...