Work

Binding free energies for nicotine analogs inhibiting cytochrome P450 2A6 by a combined use of molecular dynamics simulations and QM/MM-PBSA calculations

Year: 2014

Type: article

Source: Bioorganic & Medicinal Chemistry

DOI: 10.1016/j.bmc.2014.02.037

Authors: Haiting Lu, Xiaoqin Huang, Mohamed Diwan M. AbdulHameed, Chang-Guo Zhan

Institutions: Xinyang Normal University, University of Kentucky

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Drug Discovery

Field: Pharmacology, Toxicology and Pharmaceutics

Domain: Life Sciences

Open Access status: green

Funders: National Science Foundation, National Institutes of Health, National Institute of Mental Health, National Institute on Drug Abuse

Awards: Phosphodiesterase-2 and Mood Disorders: Target Validation and Drug Discovery, Development of a Cocaine-Metabolizing Enzyme for Drug Overdose Treatment, Development of First-Pinciples Electronic Structure Approach for Studying Molecular Structures, Properties, and Reaction Mechanisms in Solution, High-activity mutants of cocaine esterase for treatment of drug addiction, Long-lasting cocaine-metabolizing enzyme for cocaine addiction treatment, Redesign of Butyrylcholinesterase for Cocaine Metabolism

OpenAlex ID: W2010430752

FWCI: 1.495

Cites: 56

Cited by: 22

Related to: 10