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Delara Mohammad-Aghaie

Department of Chemistry, Shiraz University of Technology, Shiraz, 71555-313, Iran

[ 1 ] - Dual-Target Anticancer Drug Candidates: Rational Design and Simulation Studies

This study aims to design some dual-target anticancer candidates, capable to act as an alkylating agent as well as a thymidylate synthase (TS) inhibitor. The designed scaffold is a combination of nucleobase, amino acid and aziridine structures. The candidates are docked into TS and three DNA double strand structures and evaluated based on their binding interaction energies and ligand efficienci...

[ 2 ] - Semi Empirical Calculation of Intermolecular Potentials and Transport Properties of Some Binary and Ternary Industrial Refrigerant Mixtures

In this study the intermolecular potential energies of some environment-friendly industrial HFC refrigerants were obtained through the inversion method which is based on the corresponding states principle. These potentials were later employed in calculation of transport properties (viscosity, diffusion, thermal conductivity and thermal diffusion factor) of some binary and ternary refrigerant mi...

[ 3 ] - Probing the Binding of Valacyclovir Hydrochloride to the Human Serum Albumin

UV-visible and Fluorescence spectroscopic methods were employed to study the interaction of human serum albumin (HSA) with Valacyclovir Hydrochloride. Additionally, molecular dynamics and molecular docking simulations were used to visualize and specify the binding site of Valacyclovir Hydrochloride. The Stern-Volmer and van't Hoff equations along with spectroscopic observations, were used to de...

[ 4 ] - Spectroscopic, Docking and Molecular Dynamics Simulation Studies on the Interaction of Etofylline and Human Serum Albumin

The purpose of this study is to investigate the interaction of Etofylline as an established drug for asthma remedy, with the major transport protein in human blood circulation, the human serum albumin (HSA). In this respect, the fluorescence and circular dichroism (CD) spectroscopy techniques, along with the molecular docking and molecular dynamics simulation methods were employed. Analysis of ...

[ 5 ] - Molecular Insight into the Mutual Interactions of Two Transmembrane Domains of Human Glycine Receptor (TM23-GlyR), with the Lipid Bilayers

Appearing as a computational microscope, MD simulation can ‘zoom in’ to atomic resolution to assess detailed interactions of a membrane protein with its surrounding lipids, which play important roles in the stability and function of such proteins. This study has employed the molecular dynamics (MD) simulations, to determine the effect of added DMPC or DMTAP molecules on the structure of D...