Abstract
Infectious diseases are a major cause of global health, economic and social problems. Relationship between the infectious diseases and drugs designed to combat them can be understood by the Quantum Pharmacology approach. Quantum pharmacology which is an amalgamation of chemistry, quantum mechanics and computer modeling aims to understand the structure activity relationship of a drug. As compared to the classical MM, the hybrid QM/MM approach which takes into account the quantum mechanics along with the molecular mechanics facilitates the simulation of biological structures with greater accuracy and speed. This review highlights the importance of quantum mechanics for a better understanding of molecular systems and QSAR studies.
Keywords: Infectious diseases, quantum pharmacology, simulation, QSAR modeling, descriptors, drug design, computer modeling, G proteincoupled receptors, ADMET, topological indices
Current Computer-Aided Drug Design
Title:Quantum Pharmacology for Infectious Diseases: A Molecular Connectivity Approach
Volume: 8 Issue: 3
Author(s): Shailza Singh
Affiliation:
Keywords: Infectious diseases, quantum pharmacology, simulation, QSAR modeling, descriptors, drug design, computer modeling, G proteincoupled receptors, ADMET, topological indices
Abstract: Infectious diseases are a major cause of global health, economic and social problems. Relationship between the infectious diseases and drugs designed to combat them can be understood by the Quantum Pharmacology approach. Quantum pharmacology which is an amalgamation of chemistry, quantum mechanics and computer modeling aims to understand the structure activity relationship of a drug. As compared to the classical MM, the hybrid QM/MM approach which takes into account the quantum mechanics along with the molecular mechanics facilitates the simulation of biological structures with greater accuracy and speed. This review highlights the importance of quantum mechanics for a better understanding of molecular systems and QSAR studies.
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Cite this article as:
Singh Shailza, Quantum Pharmacology for Infectious Diseases: A Molecular Connectivity Approach, Current Computer-Aided Drug Design 2012; 8 (3) . https://dx.doi.org/10.2174/157340912801619102
DOI https://dx.doi.org/10.2174/157340912801619102 |
Print ISSN 1573-4099 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6697 |
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