Please use this identifier to cite or link to this item: https://scholarbank.nus.edu.sg/handle/10635/122569
Title: A COMPUTATIONAL STUDY ON INTERACTIONS OF SMALL-MOLECULE AND PEPTIDE-BASED MDM2 INHIBITORS
Authors: ZHOU YUJING
Keywords: computational chemistry, MDM2, docking, molecular dynamics, inhibitor design, molecular interactions
Issue Date: 21-Aug-2015
Citation: ZHOU YUJING (2015-08-21). A COMPUTATIONAL STUDY ON INTERACTIONS OF SMALL-MOLECULE AND PEPTIDE-BASED MDM2 INHIBITORS. ScholarBank@NUS Repository.
Abstract: THIS THESIS WAS FOCUSING ON BETTER UNDERSTANDING THE INTERACTIONS OF SMALL-MOLECULE AND PEPTIDE-BASED MDM2 INHIBITORS, ESPECIALLY HYDROGEN BOND, HALOGEN BOND, AND AROMATIC INTERACTIONS. FROM THE DOCKING AND MOLECULAR DYNAMICS SIMULATION ANALYSIS, BESIDES HYDROGEN BONDS, CHLORO-PHENYL GROUP IS IMPORTANT FOR EFFECTIVE MDM2 INHIBITORS, IN WHICH THE CHLORINE ATOM CONTRIBUTES TO BINDING AFFINITY BY FORMATION OF HALOGEN BOND OR HYDROPHOBIC CAVITY-FILLING EFFECT, WHILE THE PHENYL RING CONTRIBUTES AROMATIC INTERACTION TO IMPROVE BINDING AFFINITY OF BOTH SMALL-MOLECULE AND PEPTIDE-BASED MDM2 INHIBITORS. IN ADDITION, MOLECULAR DYNAMICS SIMULATIONS WERE CARRIED OUT TO CALCULATE THE ACCURATE BINDING FREE ENERGY AND ENERGETIC CONTRIBUTION OF SINGLE RESIDUE. FURTHERMORE, OPTIMIZED SMALL-MOLECULE AND PEPTIDE-BASED MDM2 INHIBITORS WERE DESIGNED AND EVALUATED TO HAVE IMPROVED BINDING AFFINITIES.
URI: http://scholarbank.nus.edu.sg/handle/10635/122569
Appears in Collections:Ph.D Theses (Open)

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