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Abstract
A series of novel 2-(1,3-diaryl- 4,5-dihydro-1H-pyrazol-5-yl)phenol derivatives (C1–C24) have been synthesized. The B-Raf inhibitory activity and anti-proliferation activity of these compounds have been tested. Compound C6 displayed the most potent biological activity against B-RafV600E (IC50 = 0.15 µM) and WM266.4 human melanoma cell line (GI50 = 1.75 µM), being comparable with the positive control (Vemurafenib and Erlotinib) and more potent than our previous best compounds. The docking simulation was performed to analyze the probable binding models and poses while the QSAR model was built to check the previous work as well as to introduce new directions. This work aimed at seeking more potent inhibitors as well as discussing some previous findings. As a result, the introduction of ortho-hydroxyl group on 4,5-dihydro-1H-pyrazole skeleton did reinforce the anti-tumor activity while enlarging the group on N-1 of pyrazoline was also helpful.3D QSAR in Drug Design: Ligand-Protein Interactions and Molecular Similarity
Author: Hugo Kubinyi, Gerd Folkers, Yvonne C. Martin
Published by Springer Netherlands
ISBN: 978-0-7923-4790-3
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DOI: 10.1007/0-306-46857-3Table of Contents:
- Progress in Force-Field Calculations of Molecular Interaction Fields and Intermolecular Interactions
- Comparative Binding Energy Analysis
- Receptor-Based Prediction of Binding Affinities
- A Priori Prediction of Ligand Affinity by Energy Minimization
- Rapid Estimation of Relative Binding Affinities of Enzyme Inhibitors
- Binding Affinities and Non-Bonded Interaction Energies
- Molecular Mechanics Calculations on Protein-Ligand Complexes
- Some Biological Applications of Semiempirical MO Theory
- Density-Functional Theory and Molecular Dynamics: A New Perspective for Simulations of Biological Systems
- Density-Functional Theory Investigations of Enzyme-substrate Interactions
- Molecular Dynamics Simulations: A Tool for Drug Design
- Bioisosterism and Molecular Diversity
- Similarity and Dissimilarity: A Medicinal Chemist’s View
- Pharmacophore Modelling: Methods,Experimental Verification and Applications
- The Use of Self-organizing Neural Networks in Drug Design
- Calculation of Structural Similarity by the Alignment of Molecular Electrostatic Potentials
- Explicit Calculation of 3D Molecular Similarity
- Novel Software Tools for Chemical Diversity
- New 3D Molecular Descriptors: The WHIM theory and QSAR Applications
- EVA: A Novel Theoretical Descriptor for QSAR Studies
Includes bibliographical references and indexes